Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_tetrahydrofuran.com Output=isavuconazole_2113413_CAM_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8406.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= 8408. 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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11653173 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00066 -24.79908 -24.78810 -19.25032 -14.51426 Alpha occ. eigenvalues -- -14.45326 -14.42039 -14.41488 -14.41180 -10.37088 Alpha occ. eigenvalues -- -10.36903 -10.35853 -10.34860 -10.34272 -10.33118 Alpha occ. eigenvalues -- -10.32440 -10.32173 -10.31599 -10.31189 -10.31144 Alpha occ. eigenvalues -- -10.31056 -10.30144 -10.30126 -10.29601 -10.28930 Alpha occ. eigenvalues -- -10.28829 -10.28685 -10.28147 -10.27680 -10.25513 Alpha occ. eigenvalues -- -8.06217 -6.02715 -6.02313 -6.02023 -1.31431 Alpha occ. eigenvalues -- -1.30866 -1.18641 -1.14842 -1.06791 -1.00611 Alpha occ. eigenvalues -- -0.99966 -0.99171 -0.96508 -0.94451 -0.93221 Alpha occ. eigenvalues -- -0.89470 -0.88932 -0.84838 -0.84506 -0.83860 Alpha occ. eigenvalues -- -0.83149 -0.80042 -0.74080 -0.72598 -0.71961 Alpha occ. eigenvalues -- -0.70316 -0.70008 -0.69513 -0.68574 -0.65664 Alpha occ. eigenvalues -- -0.64244 -0.63537 -0.63235 -0.62362 -0.61050 Alpha occ. eigenvalues -- -0.60724 -0.59128 -0.58363 -0.56657 -0.56245 Alpha occ. eigenvalues -- -0.55586 -0.54568 -0.54069 -0.53655 -0.53235 Alpha occ. eigenvalues -- -0.52288 -0.51684 -0.51062 -0.50705 -0.50578 Alpha occ. eigenvalues -- -0.50317 -0.49150 -0.48446 -0.47744 -0.47417 Alpha occ. eigenvalues -- -0.46934 -0.45625 -0.44768 -0.44500 -0.44127 Alpha occ. eigenvalues -- -0.43630 -0.43248 -0.42393 -0.42068 -0.40266 Alpha occ. eigenvalues -- -0.39619 -0.38891 -0.36691 -0.36187 -0.35777 Alpha occ. eigenvalues -- -0.35325 -0.34528 -0.34144 -0.33400 -0.32683 Alpha occ. eigenvalues -- -0.30847 -0.28753 -0.27217 Alpha virt. eigenvalues -- -0.05369 -0.02054 0.01441 0.03372 0.04320 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 -0.000285 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.011039 -0.000067 0.000002 0.000000 -0.000019 -0.000073 23 C -0.070136 -0.022515 0.000082 0.000005 -0.000257 0.013115 24 C 0.324314 -0.047372 0.006504 0.000673 0.006593 -0.037940 25 C 4.814766 0.541600 -0.021952 -0.023939 -0.025328 0.486371 26 C 0.541600 4.953698 0.507527 -0.036366 -0.049743 -0.070225 27 C -0.021952 0.507527 4.833701 0.539460 -0.027607 -0.049093 28 C -0.023939 -0.036366 0.539460 4.895030 0.536422 -0.033417 29 C -0.025328 -0.049743 -0.027607 0.536422 4.861833 0.481956 30 C 0.486371 -0.070225 -0.049093 -0.033417 0.481956 4.992996 31 C 0.001110 0.005074 -0.040626 0.217901 -0.040748 0.004650 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 36 H -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000010 37 H -0.006834 0.002684 0.000118 -0.000000 0.000003 -0.000259 38 H -0.034330 0.370796 -0.033943 0.003517 0.000559 0.005072 39 H 0.002727 -0.028681 0.377140 -0.040701 0.004186 0.000628 40 H 0.003003 0.000585 0.004254 -0.041755 0.377818 -0.028922 41 H -0.040593 0.004966 0.000484 0.003702 -0.036205 0.374461 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 0.001978 -0.000001 0.003989 2 F -0.000000 -0.000000 -0.000000 -0.001217 0.000355 0.000000 3 F 0.000000 0.000000 0.002385 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006831 0.000000 0.001496 5 H -0.000000 -0.000046 -0.000018 0.000391 -0.000000 -0.000116 6 N 0.000000 -0.040152 -0.029574 0.000000 0.000000 0.000000 7 N 0.000000 -0.047344 0.003141 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004966 -0.042000 0.000010 0.000000 0.000116 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000493 10 N 0.945851 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403050 0.004970 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005567 0.392681 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000787 0.000211 0.000000 -0.004530 14 C -0.000000 0.000001 -0.000008 -0.003492 -0.000007 -0.027100 15 C 0.000000 0.000000 0.000084 -0.038356 0.000155 -0.021074 16 C 0.000000 0.000000 -0.000001 0.368940 0.003262 0.002411 17 C 0.000000 -0.000000 -0.000000 -0.026168 -0.043890 0.000107 18 C -0.000000 -0.000000 0.000000 0.005210 0.363998 0.000044 19 C -0.000000 0.000000 -0.000001 0.000622 -0.025310 0.000037 20 C 0.000000 0.000000 -0.000020 0.003637 0.003404 -0.008271 21 C -0.000000 0.000000 0.000004 -0.001264 0.000108 0.383419 22 C 0.000000 0.000000 0.000000 0.001301 -0.000006 -0.019363 23 C -0.000000 -0.000000 -0.000000 -0.000080 0.000000 0.000005 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000469 25 C 0.001110 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005074 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040626 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.217901 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040748 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004650 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.690426 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.527271 -0.000117 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000117 0.496720 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.533518 -0.000098 -0.000130 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.553894 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000130 -0.000002 0.509569 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000222 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006045 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006231 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 0.001535 -0.000013 0.000000 0.001696 43 H -0.000000 -0.000001 -0.000020 -0.000009 -0.000000 0.000671 37 38 39 40 41 42 1 S -0.028125 0.000009 -0.000000 -0.000000 0.000136 -0.000012 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.010376 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002885 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000065 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 0.003658 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033270 9 N 0.004655 0.000005 0.000001 -0.000004 0.019018 -0.000003 10 N 0.000000 -0.000001 0.000545 0.000525 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000234 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002713 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.376237 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024475 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001835 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000209 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000012 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000128 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000375 21 C -0.000071 0.000000 0.000000 -0.000000 -0.000048 0.000322 22 C 0.001852 -0.000002 -0.000000 0.000000 -0.000343 0.000229 23 C 0.357612 0.004789 0.000005 0.000001 0.000651 -0.000000 24 C -0.003320 -0.012048 -0.000178 -0.000179 -0.012431 0.000000 25 C -0.006834 -0.034330 0.002727 0.003003 -0.040593 0.000000 26 C 0.002684 0.370796 -0.028681 0.000585 0.004966 -0.000000 27 C 0.000118 -0.033943 0.377140 0.004254 0.000484 -0.000000 28 C -0.000000 0.003517 -0.040701 -0.041755 0.003702 0.000000 29 C 0.000003 0.000559 0.004186 0.377818 -0.036205 -0.000000 30 C -0.000259 0.005072 0.000628 -0.028922 0.374461 -0.000000 31 C 0.000000 -0.000222 -0.006045 -0.006231 -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 0.001535 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 0.001696 37 H 0.501649 0.001893 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001893 0.578181 -0.004804 0.000015 -0.000140 0.000000 39 H -0.000001 -0.004804 0.559297 -0.000142 0.000014 0.000000 40 H 0.000000 0.000015 -0.000142 0.560940 -0.004753 -0.000000 41 H -0.000011 -0.000140 0.000014 -0.004753 0.560361 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.523188 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020882 43 1 S 0.000072 2 F -0.000000 3 F 0.000325 4 O -0.000026 5 H 0.000210 6 N -0.000164 7 N -0.000091 8 N -0.041432 9 N -0.000004 10 N 0.000000 11 C 0.000167 12 C 0.001451 13 C 0.380321 14 C -0.039861 15 C 0.005560 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004139 22 C -0.000042 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000020 34 H -0.000009 35 H -0.000000 36 H 0.000671 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020882 43 H 0.543463 Mulliken charges: 1 1 S 0.296281 2 F -0.289130 3 F -0.283192 4 O -0.568187 5 H 0.351538 6 N -0.487491 7 N -0.324701 8 N -0.247474 9 N -0.486856 10 N -0.489710 11 C 0.225533 12 C 0.284115 13 C -0.073180 14 C 0.312613 15 C -0.103261 16 C -0.121847 17 C 0.318010 18 C -0.139665 19 C -0.134349 20 C 0.323187 21 C -0.146752 22 C 0.111558 23 C -0.351326 24 C 0.258995 25 C 0.092383 26 C -0.137450 27 C -0.095985 28 C 0.081271 29 C -0.090314 30 C -0.127244 31 C 0.229063 32 H 0.146920 33 H 0.169453 34 H 0.148145 35 H 0.144150 36 H 0.176351 37 H 0.168156 38 H 0.120656 39 H 0.136011 40 H 0.134846 41 H 0.130834 42 H 0.163636 43 H 0.174410 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296281 2 F -0.289130 3 F -0.283192 4 O -0.216650 6 N -0.487491 7 N -0.324701 8 N -0.247474 9 N -0.486856 10 N -0.489710 11 C 0.372453 12 C 0.453568 13 C 0.264866 14 C 0.312613 15 C -0.103261 16 C 0.026298 17 C 0.318010 18 C 0.004485 19 C -0.134349 20 C 0.323187 21 C 0.029599 22 C 0.111558 23 C -0.183169 24 C 0.258995 25 C 0.092383 26 C -0.016794 27 C 0.040026 28 C 0.081271 29 C 0.044532 30 C 0.003590 31 C 0.229063 Electronic spatial extent (au): = 100031.9911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1172 Y= -4.4140 Z= -3.0060 Tot= 6.1836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.1035 YY= -239.6168 ZZ= -298.0618 XY= 25.7746 XZ= 31.0203 YZ= -69.4673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.8239 YY= -7.6894 ZZ= -66.1344 XY= 25.7746 XZ= 31.0203 YZ= -69.4673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -965.4644 YYY= -4720.1361 ZZZ= -6304.1391 XYY= -153.7737 XXY= -1174.4919 XXZ= -1072.6978 XZZ= -132.3234 YZZ= -2940.4244 YYZ= -2079.9687 XYZ= 295.0217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7596.9002 YYYY= -70410.2446 ZZZZ= -117249.4151 XXXY= -6843.8766 XXXZ= -3885.0372 YYYX= -6295.7760 YYYZ= -37178.5113 ZZZX= -2355.9390 ZZZY= -58455.3137 XXYY= -10439.9792 XXZZ= -12084.1092 YYZZ= -39056.5576 XXYZ= -8067.3593 YYXZ= 1056.4228 ZZXY= -147.9100 N-N= 2.857399455979D+03 E-N=-9.820777674661D+03 KE= 1.741404311221D+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 -0.000380804 0.000816129 0.001084725 2 9 -0.002033469 -0.000843989 -0.000687834 3 9 -0.001869965 0.000497084 0.000611363 4 8 -0.000034691 -0.000463543 -0.002954146 5 1 -0.000828986 0.000819000 0.002433951 6 7 -0.000312771 -0.000667487 -0.001462957 7 7 0.000745184 0.001051054 -0.000942608 8 7 -0.000021027 0.000483520 -0.002349614 9 7 0.000033701 0.001006718 0.000083653 10 7 -0.003581505 0.005662392 0.013227106 11 6 -0.001314168 -0.003156834 -0.000995248 12 6 0.000167341 0.001997222 0.004685455 13 6 0.000871694 0.001037052 0.001263390 14 6 0.001726429 -0.001070199 0.001180609 15 6 -0.001490363 0.000796908 -0.001308435 16 6 0.000544237 0.000338851 0.000228527 17 6 0.002304923 0.001607171 0.000983356 18 6 -0.001779335 -0.002041584 0.000760048 19 6 0.000815689 0.003772048 -0.000574492 20 6 0.001632603 -0.003547282 -0.000231306 21 6 0.001191742 0.000066910 -0.000065259 22 6 0.000454213 0.000051566 -0.001734916 23 6 -0.000590882 -0.000825962 0.000919777 24 6 -0.000127896 -0.000863090 -0.000356978 25 6 -0.000072669 0.000103626 0.000145512 26 6 -0.000448252 -0.001304818 0.000089885 27 6 -0.000643980 -0.000742210 0.000938029 28 6 0.000272779 -0.000414146 -0.001001431 29 6 0.000437811 0.001738144 0.000370116 30 6 0.000069878 0.000362186 0.000041280 31 6 0.003723012 -0.005775315 -0.013677151 32 1 -0.000059160 -0.000092706 0.000187562 33 1 0.000265930 -0.000418965 0.000373984 34 1 0.000143235 0.000089324 0.000130190 35 1 0.000035950 0.000004567 -0.000583484 36 1 0.000110343 -0.000457000 -0.000490050 37 1 0.000198773 0.000001351 -0.000309184 38 1 0.000014949 0.000527556 0.000344237 39 1 0.000158166 -0.000200837 -0.000552204 40 1 0.000125801 -0.000225338 -0.000446223 41 1 -0.000148213 0.000227378 0.000618856 42 1 0.000117409 -0.000720879 0.000216711 43 1 -0.000423654 0.000774425 -0.000194801 ------------------------------------------------------------------- Cartesian Forces: Max 0.013677151 RMS 0.002181619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014827289 RMS 0.001165621 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 0.00998 0.01067 0.01106 0.01217 Eigenvalues --- 0.01432 0.01583 0.01632 0.01632 0.01640 Eigenvalues --- 0.01712 0.01802 0.01803 0.01935 0.01938 Eigenvalues --- 0.02023 0.02115 0.02123 0.02126 0.02173 Eigenvalues --- 0.02178 0.02182 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02240 0.02268 0.02397 0.02480 Eigenvalues --- 0.02512 0.02545 0.02561 0.02591 0.02600 Eigenvalues --- 0.02753 0.02843 0.04523 0.04580 0.04612 Eigenvalues --- 0.05631 0.09021 0.09248 0.11203 0.12677 Eigenvalues --- 0.15105 0.15699 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17478 0.20097 0.20487 0.22000 Eigenvalues --- 0.22008 0.22653 0.22888 0.22967 0.23135 Eigenvalues --- 0.23665 0.23677 0.23976 0.24000 0.24500 Eigenvalues --- 0.24655 0.24755 0.24996 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.30376 0.30419 Eigenvalues --- 0.30704 0.32656 0.33240 0.33867 0.34354 Eigenvalues --- 0.34885 0.34995 0.35234 0.35250 0.35348 Eigenvalues --- 0.35435 0.35465 0.35477 0.35631 0.35795 Eigenvalues --- 0.35901 0.35973 0.35999 0.36702 0.37930 Eigenvalues --- 0.40349 0.42123 0.42716 0.45973 0.45994 Eigenvalues --- 0.47045 0.47670 0.47899 0.48365 0.48853 Eigenvalues --- 0.49783 0.50600 0.51417 0.52817 0.53777 Eigenvalues --- 0.54991 0.55483 0.57057 0.58798 0.59296 Eigenvalues --- 0.61961 0.64870 1.33541 RFO step: Lambda=-5.55164358D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01484627 RMS(Int)= 0.00009433 Iteration 2 RMS(Cart)= 0.00014285 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00001 0.00000 -0.00010 -0.00010 3.29650 R2 3.24376 -0.00058 0.00000 -0.00189 -0.00189 3.24186 R3 2.53348 0.00231 0.00000 0.00404 0.00404 2.53752 R4 2.56236 -0.00181 0.00000 -0.00335 -0.00335 2.55900 R5 1.85964 -0.00270 0.00000 -0.00532 -0.00532 1.85432 R6 2.61040 -0.00004 0.00000 -0.00008 -0.00008 2.61032 R7 2.55500 0.00147 0.00000 0.00307 0.00307 2.55807 R8 2.48956 0.00343 0.00000 0.00570 0.00570 2.49527 R9 2.56177 0.00072 0.00000 0.00091 0.00091 2.56268 R10 2.49362 -0.00072 0.00000 -0.00117 -0.00117 2.49245 R11 2.53736 -0.00236 0.00000 -0.00437 -0.00437 2.53299 R12 2.74467 0.00056 0.00000 0.00148 0.00148 2.74615 R13 2.45291 0.00094 0.00000 0.00146 0.00146 2.45437 R14 2.60134 0.00148 0.00000 0.00309 0.00309 2.60443 R15 2.17597 0.01483 0.00000 0.01110 0.01110 2.18706 R16 2.04236 -0.00005 0.00000 -0.00015 -0.00015 2.04221 R17 2.04124 -0.00021 0.00000 -0.00059 -0.00059 2.04065 R18 2.86581 -0.00016 0.00000 -0.00052 -0.00052 2.86528 R19 2.05271 -0.00058 0.00000 -0.00166 -0.00166 2.05105 R20 2.06736 -0.00085 0.00000 -0.00248 -0.00248 2.06488 R21 2.93791 0.00137 0.00000 0.00529 0.00529 2.94320 R22 2.78352 -0.00075 0.00000 -0.00312 -0.00313 2.78039 R23 2.80795 -0.00091 0.00000 -0.00304 -0.00304 2.80491 R24 2.78903 -0.00060 0.00000 -0.00177 -0.00176 2.78727 R25 2.97505 0.00013 0.00000 0.00151 0.00153 2.97657 R26 2.53900 -0.00013 0.00000 -0.00040 -0.00041 2.53859 R27 2.04403 -0.00010 0.00000 -0.00028 -0.00028 2.04374 R28 2.74634 -0.00085 0.00000 -0.00220 -0.00220 2.74414 R29 2.53312 0.00178 0.00000 0.00336 0.00336 2.53648 R30 2.05682 -0.00019 0.00000 -0.00054 -0.00054 2.05628 R31 2.50450 0.00212 0.00000 0.00367 0.00368 2.50818 R32 2.79162 0.00003 0.00000 0.00008 0.00008 2.79170 R33 2.05114 -0.00047 0.00000 -0.00132 -0.00132 2.04982 R34 2.57961 -0.00020 0.00000 -0.00040 -0.00040 2.57921 R35 2.04084 -0.00024 0.00000 -0.00066 -0.00066 2.04018 R36 2.78597 0.00010 0.00000 0.00027 0.00027 2.78624 R37 2.64283 0.00067 0.00000 0.00147 0.00147 2.64430 R38 2.64176 0.00086 0.00000 0.00187 0.00187 2.64363 R39 2.61467 -0.00053 0.00000 -0.00108 -0.00108 2.61359 R40 2.04975 -0.00057 0.00000 -0.00162 -0.00162 2.04813 R41 2.64148 0.00065 0.00000 0.00141 0.00141 2.64289 R42 2.04907 -0.00034 0.00000 -0.00095 -0.00095 2.04812 R43 2.63994 0.00039 0.00000 0.00085 0.00085 2.64079 R44 2.71081 -0.00048 0.00000 -0.00118 -0.00118 2.70963 R45 2.61644 -0.00059 0.00000 -0.00123 -0.00123 2.61521 R46 2.04927 -0.00028 0.00000 -0.00079 -0.00079 2.04848 R47 2.04662 -0.00037 0.00000 -0.00103 -0.00103 2.04560 A1 1.55008 0.00128 0.00000 0.00456 0.00455 1.55464 A2 1.87201 -0.00011 0.00000 -0.00069 -0.00069 1.87131 A3 1.79485 0.00081 0.00000 0.00553 0.00553 1.80037 A4 1.79321 0.00150 0.00000 0.00494 0.00494 1.79815 A5 1.90474 0.00069 0.00000 0.00179 0.00179 1.90653 A6 2.09243 0.00006 0.00000 0.00075 0.00075 2.09319 A7 2.28587 -0.00076 0.00000 -0.00252 -0.00252 2.28335 A8 1.95623 -0.00026 0.00000 -0.00026 -0.00026 1.95597 A9 2.00251 -0.00189 0.00000 -0.00762 -0.00762 1.99489 A10 2.15567 0.00116 0.00000 0.00515 0.00515 2.16082 A11 2.12501 0.00073 0.00000 0.00247 0.00247 2.12748 A12 1.92942 -0.00111 0.00000 -0.00461 -0.00462 1.92480 A13 2.20869 0.00094 0.00000 0.00472 0.00471 2.21341 A14 2.14501 0.00017 0.00000 -0.00005 -0.00005 2.14496 A15 1.93584 -0.00126 0.00000 -0.00531 -0.00531 1.93052 A16 1.88597 0.00054 0.00000 0.00488 0.00489 1.89085 A17 1.89857 0.00041 0.00000 0.00052 0.00051 1.89908 A18 1.95796 0.00056 0.00000 0.00451 0.00452 1.96248 A19 1.87596 0.00012 0.00000 -0.00192 -0.00193 1.87403 A20 1.90879 -0.00038 0.00000 -0.00285 -0.00285 1.90595 A21 1.96701 0.00026 0.00000 0.00131 0.00130 1.96830 A22 2.01592 -0.00122 0.00000 -0.00984 -0.00982 2.00609 A23 1.99970 -0.00012 0.00000 0.00421 0.00422 2.00392 A24 2.13084 0.00098 0.00000 0.00535 0.00535 2.13618 A25 2.10702 -0.00002 0.00000 -0.00166 -0.00167 2.10535 A26 2.04038 -0.00018 0.00000 -0.00185 -0.00187 2.03852 A27 2.14737 0.00070 0.00000 0.00745 0.00745 2.15481 A28 1.93885 -0.00033 0.00000 -0.00137 -0.00138 1.93748 A29 2.08548 -0.00001 0.00000 -0.00335 -0.00336 2.08212 A30 2.10068 0.00038 0.00000 0.00148 0.00148 2.10216 A31 2.10407 0.00056 0.00000 0.00105 0.00106 2.10512 A32 2.08038 -0.00045 0.00000 -0.00156 -0.00156 2.07881 A33 2.09866 -0.00012 0.00000 0.00052 0.00051 2.09918 A34 2.11241 -0.00025 0.00000 -0.00045 -0.00045 2.11196 A35 2.07412 -0.00016 0.00000 -0.00003 -0.00003 2.07409 A36 2.08031 0.00042 0.00000 0.00109 0.00110 2.08141 A37 2.01144 0.00010 0.00000 0.00124 0.00122 2.01266 A38 2.06945 -0.00003 0.00000 0.00070 0.00067 2.07012 A39 2.18061 -0.00000 0.00000 0.00108 0.00104 2.18165 A40 2.16712 -0.00159 0.00000 -0.00561 -0.00559 2.16153 A41 2.05992 0.00073 0.00000 0.00356 0.00353 2.06345 A42 2.13004 -0.00157 0.00000 -0.00557 -0.00561 2.12442 A43 2.08042 0.00089 0.00000 0.00409 0.00407 2.08449 A44 2.18773 -0.00067 0.00000 -0.00015 -0.00013 2.18760 A45 2.03218 0.00015 0.00000 -0.00377 -0.00377 2.02841 A46 2.15947 -0.00134 0.00000 -0.00566 -0.00566 2.15381 A47 1.93429 0.00065 0.00000 0.00284 0.00286 1.93715 A48 1.93249 0.00051 0.00000 0.00329 0.00328 1.93577 A49 1.99077 -0.00089 0.00000 -0.00330 -0.00331 1.98746 A50 2.19675 -0.00000 0.00000 -0.00012 -0.00011 2.19664 A51 2.09545 0.00090 0.00000 0.00347 0.00347 2.09892 A52 1.93653 -0.00075 0.00000 -0.00363 -0.00364 1.93289 A53 2.10270 0.00009 0.00000 0.00007 0.00007 2.10277 A54 2.24394 0.00066 0.00000 0.00357 0.00358 2.24752 A55 1.99105 0.00062 0.00000 0.00275 0.00274 1.99379 A56 2.07586 0.00044 0.00000 0.00162 0.00163 2.07749 A57 2.21627 -0.00106 0.00000 -0.00437 -0.00437 2.21191 A58 2.12376 -0.00085 0.00000 -0.00348 -0.00348 2.12028 A59 2.08711 0.00038 0.00000 0.00146 0.00146 2.08857 A60 2.07232 0.00047 0.00000 0.00202 0.00202 2.07433 A61 2.11004 -0.00032 0.00000 -0.00129 -0.00129 2.10874 A62 2.09871 0.00043 0.00000 0.00230 0.00230 2.10100 A63 2.07444 -0.00010 0.00000 -0.00100 -0.00100 2.07343 A64 2.09282 -0.00051 0.00000 -0.00216 -0.00216 2.09066 A65 2.10135 -0.00026 0.00000 -0.00216 -0.00216 2.09919 A66 2.08901 0.00078 0.00000 0.00431 0.00431 2.09333 A67 2.08855 0.00116 0.00000 0.00478 0.00478 2.09332 A68 2.09586 -0.00046 0.00000 -0.00190 -0.00190 2.09396 A69 2.09878 -0.00070 0.00000 -0.00288 -0.00288 2.09590 A70 2.09457 -0.00084 0.00000 -0.00366 -0.00366 2.09092 A71 2.08818 0.00086 0.00000 0.00458 0.00458 2.09276 A72 2.10043 -0.00002 0.00000 -0.00092 -0.00092 2.09951 A73 2.10808 0.00004 0.00000 0.00031 0.00031 2.10839 A74 2.07216 0.00056 0.00000 0.00346 0.00346 2.07562 A75 2.10294 -0.00060 0.00000 -0.00377 -0.00377 2.09917 A76 3.14071 0.00003 0.00000 0.00198 0.00198 3.14268 A77 3.14207 -0.00001 0.00000 -0.00068 -0.00068 3.14138 D1 0.01317 -0.00013 0.00000 -0.00688 -0.00688 0.00629 D2 3.13232 -0.00008 0.00000 -0.00413 -0.00414 3.12818 D3 -0.01219 0.00010 0.00000 0.00580 0.00581 -0.00638 D4 3.13437 0.00006 0.00000 0.00342 0.00343 3.13780 D5 -0.79884 -0.00015 0.00000 -0.00119 -0.00119 -0.80004 D6 1.76476 0.00024 0.00000 -0.00397 -0.00394 1.76082 D7 2.98584 -0.00031 0.00000 -0.00558 -0.00561 2.98022 D8 -0.00885 0.00001 0.00000 -0.00003 -0.00002 -0.00887 D9 3.13327 0.00005 0.00000 0.00202 0.00202 3.13529 D10 0.00998 -0.00009 0.00000 -0.00364 -0.00364 0.00634 D11 -3.11978 -0.00022 0.00000 -0.00857 -0.00858 -3.12837 D12 0.00248 -0.00012 0.00000 -0.00559 -0.00562 -0.00314 D13 3.12806 -0.00010 0.00000 -0.00423 -0.00425 3.12381 D14 0.00405 0.00007 0.00000 0.00351 0.00350 0.00755 D15 -3.13805 0.00004 0.00000 0.00150 0.00151 -3.13655 D16 -0.00826 0.00014 0.00000 0.00610 0.00608 -0.00218 D17 3.12201 0.00028 0.00000 0.01085 0.01084 3.13285 D18 -3.13148 0.00011 0.00000 0.00448 0.00447 -3.12701 D19 -0.00120 0.00025 0.00000 0.00923 0.00923 0.00802 D20 -0.90290 0.00033 0.00000 0.01710 0.01709 -0.88581 D21 -3.05575 0.00007 0.00000 0.01159 0.01160 -3.04416 D22 1.15683 -0.00001 0.00000 0.01194 0.01194 1.16877 D23 2.21866 0.00037 0.00000 0.01886 0.01886 2.23752 D24 0.06581 0.00011 0.00000 0.01336 0.01336 0.07917 D25 -2.00479 0.00003 0.00000 0.01371 0.01371 -1.99108 D26 -0.01030 0.00013 0.00000 0.00597 0.00596 -0.00434 D27 -3.13088 0.00009 0.00000 0.00344 0.00343 -3.12745 D28 0.00055 -0.00004 0.00000 -0.00131 -0.00131 -0.00077 D29 -3.13920 -0.00004 0.00000 -0.00217 -0.00218 -3.14138 D30 1.14356 -0.00031 0.00000 -0.00883 -0.00883 1.13473 D31 -1.37682 0.00012 0.00000 -0.00002 -0.00002 -1.37684 D32 -2.68525 -0.00017 0.00000 -0.00163 -0.00162 -2.68687 D33 -3.02876 -0.00011 0.00000 -0.00320 -0.00321 -3.03196 D34 0.73405 0.00032 0.00000 0.00561 0.00560 0.73965 D35 -0.57438 0.00003 0.00000 0.00400 0.00400 -0.57038 D36 -0.92986 -0.00016 0.00000 -0.00527 -0.00528 -0.93514 D37 2.83294 0.00027 0.00000 0.00354 0.00353 2.83647 D38 1.52451 -0.00002 0.00000 0.00193 0.00193 1.52645 D39 -0.05522 0.00040 0.00000 0.01286 0.01286 -0.04237 D40 -2.57233 0.00019 0.00000 0.00596 0.00594 -2.56639 D41 2.44923 0.00047 0.00000 0.00763 0.00763 2.45686 D42 -0.06788 0.00025 0.00000 0.00073 0.00072 -0.06716 D43 0.09698 0.00028 0.00000 0.00738 0.00738 0.10436 D44 2.65980 0.00043 0.00000 0.00703 0.00704 2.66683 D45 -2.34551 -0.00000 0.00000 0.00115 0.00115 -2.34436 D46 0.21731 0.00015 0.00000 0.00080 0.00081 0.21812 D47 -2.88317 -0.00047 0.00000 -0.00619 -0.00618 -2.88935 D48 0.27179 -0.00048 0.00000 -0.00677 -0.00676 0.26503 D49 -0.29469 0.00007 0.00000 0.00304 0.00303 -0.29166 D50 2.86028 0.00006 0.00000 0.00246 0.00245 2.86272 D51 2.27417 0.00025 0.00000 -0.00164 -0.00163 2.27253 D52 -0.85405 0.00024 0.00000 -0.00222 -0.00222 -0.85627 D53 0.09797 0.00005 0.00000 -0.00635 -0.00635 0.09162 D54 3.07180 0.00022 0.00000 0.00655 0.00657 3.07837 D55 -2.45067 -0.00018 0.00000 -0.01252 -0.01254 -2.46321 D56 0.52316 -0.00000 0.00000 0.00038 0.00038 0.52354 D57 1.26934 -0.00022 0.00000 -0.00598 -0.00600 1.26335 D58 -2.04002 -0.00004 0.00000 0.00692 0.00693 -2.03309 D59 -0.19198 -0.00032 0.00000 -0.00413 -0.00413 -0.19610 D60 -2.55111 -0.00043 0.00000 -0.00666 -0.00666 -2.55777 D61 2.32350 -0.00037 0.00000 -0.01038 -0.01038 2.31312 D62 -0.03563 -0.00047 0.00000 -0.01292 -0.01292 -0.04855 D63 3.13934 -0.00021 0.00000 -0.00625 -0.00626 3.13308 D64 -0.19774 -0.00014 0.00000 -0.00260 -0.00260 -0.20034 D65 -0.01577 -0.00020 0.00000 -0.00568 -0.00568 -0.02145 D66 2.93034 -0.00013 0.00000 -0.00203 -0.00203 2.92831 D67 -2.82721 0.00008 0.00000 0.00338 0.00338 -2.82383 D68 0.52547 -0.00023 0.00000 -0.01127 -0.01128 0.51419 D69 0.50555 0.00002 0.00000 -0.00014 -0.00014 0.50541 D70 -2.42496 -0.00028 0.00000 -0.01479 -0.01480 -2.43976 D71 -0.28080 0.00014 0.00000 0.00348 0.00345 -0.27734 D72 2.63440 0.00046 0.00000 0.01914 0.01913 2.65353 D73 2.72176 0.00030 0.00000 0.01082 0.01078 2.73254 D74 -0.24506 -0.00012 0.00000 -0.00358 -0.00356 -0.24862 D75 -0.13723 0.00011 0.00000 0.00054 0.00055 -0.13668 D76 2.98069 0.00015 0.00000 0.00336 0.00336 2.98406 D77 1.19572 -0.00012 0.00000 0.00042 0.00041 1.19613 D78 -1.96954 -0.00008 0.00000 0.00324 0.00323 -1.96631 D79 -2.72765 0.00004 0.00000 0.00279 0.00279 -2.72486 D80 0.39027 0.00008 0.00000 0.00560 0.00561 0.39588 D81 0.00939 -0.00007 0.00000 -0.00391 -0.00390 0.00549 D82 -3.13421 -0.00006 0.00000 -0.00296 -0.00296 -3.13717 D83 -3.13768 -0.00002 0.00000 -0.00130 -0.00129 -3.13897 D84 0.00190 -0.00001 0.00000 -0.00034 -0.00034 0.00156 D85 -3.09607 -0.00003 0.00000 -0.00205 -0.00205 -3.09812 D86 0.04569 -0.00003 0.00000 -0.00213 -0.00213 0.04356 D87 0.04762 -0.00003 0.00000 -0.00304 -0.00304 0.04458 D88 -3.09380 -0.00003 0.00000 -0.00312 -0.00312 -3.09692 D89 -3.13964 0.00001 0.00000 0.00038 0.00038 -3.13926 D90 0.00532 -0.00001 0.00000 -0.00028 -0.00028 0.00504 D91 0.00178 0.00001 0.00000 0.00046 0.00046 0.00225 D92 -3.13644 -0.00000 0.00000 -0.00020 -0.00020 -3.13664 D93 3.14007 0.00000 0.00000 0.00003 0.00003 3.14009 D94 -0.00081 -0.00002 0.00000 -0.00072 -0.00072 -0.00153 D95 -0.00136 -0.00000 0.00000 -0.00005 -0.00005 -0.00141 D96 3.14094 -0.00002 0.00000 -0.00079 -0.00080 3.14015 D97 -0.00109 -0.00001 0.00000 -0.00040 -0.00040 -0.00148 D98 -3.14108 -0.00001 0.00000 -0.00043 -0.00043 -3.14151 D99 3.13719 0.00001 0.00000 0.00026 0.00026 3.13745 D100 -0.00280 0.00001 0.00000 0.00023 0.00023 -0.00258 D101 -0.00006 -0.00000 0.00000 -0.00008 -0.00008 -0.00014 D102 -3.14062 -0.00000 0.00000 -0.00012 -0.00012 -3.14074 D103 3.13994 -0.00000 0.00000 -0.00005 -0.00005 3.13989 D104 -0.00062 -0.00000 0.00000 -0.00010 -0.00010 -0.00071 D105 0.00048 0.00001 0.00000 0.00048 0.00048 0.00096 D106 3.14145 0.00001 0.00000 0.00047 0.00047 -3.14127 D107 3.14103 0.00001 0.00000 0.00053 0.00053 3.14156 D108 -0.00118 0.00001 0.00000 0.00052 0.00052 -0.00066 D109 0.00025 -0.00001 0.00000 -0.00042 -0.00042 -0.00017 D110 3.14112 0.00001 0.00000 0.00034 0.00034 3.14145 D111 -3.14072 -0.00001 0.00000 -0.00041 -0.00041 -3.14113 D112 0.00015 0.00001 0.00000 0.00035 0.00035 0.00050 Item Value Threshold Converged? Maximum Force 0.014827 0.000002 NO RMS Force 0.001166 0.000001 NO Maximum Displacement 0.096852 0.000006 NO RMS Displacement 0.014856 0.000004 NO Predicted change in Energy=-2.791595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652322 5.317305 7.275739 2 9 0 -1.145605 7.900357 3.747230 3 9 0 3.797430 9.734794 3.871329 4 8 0 3.127898 5.698812 4.869757 5 1 0 3.396284 5.437919 3.962683 6 7 0 5.381780 7.338801 0.991680 7 7 0 4.556067 5.961577 2.561035 8 7 0 5.024201 7.098956 3.132225 9 7 0 1.998041 7.561233 8.462782 10 7 0 -0.378310 9.333965 15.473326 11 6 0 4.788065 6.156291 1.277333 12 6 0 5.509791 7.905002 2.177675 13 6 0 4.926411 7.281371 4.570609 14 6 0 3.512307 7.013583 5.047675 15 6 0 2.367963 8.058905 4.894371 16 6 0 1.028874 7.535869 4.525044 17 6 0 0.065484 8.366255 4.092642 18 6 0 0.252901 9.800231 4.224095 19 6 0 1.528097 10.217849 4.191003 20 6 0 2.573076 9.415930 4.354077 21 6 0 3.003094 7.645141 6.275117 22 6 0 2.250251 6.954710 7.342336 23 6 0 1.028039 5.510291 8.861941 24 6 0 1.304176 6.757842 9.341737 25 6 0 0.936715 7.295133 10.664684 26 6 0 0.277832 6.508120 11.615756 27 6 0 -0.062909 7.026987 12.851676 28 6 0 0.254621 8.353741 13.159678 29 6 0 0.914246 9.149398 12.219104 30 6 0 1.249701 8.620452 10.985049 31 6 0 -0.095804 8.895511 14.440178 32 1 0 4.521898 5.421351 0.531066 33 1 0 5.932006 8.876188 2.388965 34 1 0 0.833422 6.476402 4.619787 35 1 0 -0.596505 10.411556 4.522148 36 1 0 3.603162 8.451036 6.683855 37 1 0 0.501287 4.701309 9.345316 38 1 0 0.027544 5.476868 11.395420 39 1 0 -0.573086 6.409421 13.581744 40 1 0 1.160379 10.177592 12.458498 41 1 0 1.760606 9.229946 10.250702 42 1 0 5.261697 8.285253 4.811089 43 1 0 5.579550 6.556745 5.062844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.191428 0.000000 3 F 5.975425 5.273913 0.000000 4 O 2.848091 4.936567 4.211209 0.000000 5 H 3.745970 5.170955 4.316526 0.981264 0.000000 6 N 7.581867 7.107401 4.067349 4.775880 4.047518 7 N 5.574519 6.137995 4.065657 2.727437 1.893128 8 N 5.631391 6.251958 2.999814 2.928377 2.469579 9 N 2.561992 5.677495 5.389212 4.201787 5.168601 10 N 9.351869 11.838298 12.337091 11.744935 12.724843 11 C 6.820385 6.659624 4.529443 3.983837 3.108732 12 C 6.896847 6.837969 3.024695 4.217582 3.706705 13 C 4.679203 6.158772 2.789781 2.414256 2.471675 14 C 3.361722 4.916672 2.978267 1.381321 1.916608 15 C 3.701273 3.699490 2.428703 2.479546 2.965646 16 C 3.588459 2.337991 3.595486 2.810606 3.212830 17 C 4.684684 1.342798 3.981118 4.134917 4.436921 18 C 5.600673 2.406811 3.562642 5.050161 5.383211 19 C 5.791922 3.566004 2.342095 4.841670 5.137118 20 C 5.116895 4.061257 1.354165 3.793510 4.081106 21 C 2.871349 4.864879 3.282654 2.403915 3.220835 22 C 1.744433 5.034965 4.708559 2.908812 3.877641 23 C 1.715520 6.049579 7.100857 4.514696 5.442109 24 C 2.542577 6.213314 6.708497 4.944301 5.920586 25 C 3.988589 7.249381 7.764362 6.397711 7.376689 26 C 4.705636 8.116538 9.098085 7.367927 8.333042 27 C 6.079153 9.210100 10.143031 8.698065 9.669817 28 C 6.767145 9.526824 10.036545 9.166633 10.146762 29 C 6.298138 8.807709 8.851033 8.415444 9.386377 30 C 4.983158 7.657810 7.637912 7.032809 8.003122 31 C 8.196871 10.790346 11.294346 10.592643 11.572706 32 H 7.330478 6.972071 5.503454 4.565574 3.611548 33 H 7.406882 7.272531 2.736973 4.910506 4.552820 34 H 3.011343 2.589507 4.467959 2.435519 2.842270 35 H 6.212156 2.684796 4.493133 6.016807 6.402534 36 H 3.738499 5.610507 3.097753 3.330400 4.065273 37 H 2.446933 6.654677 8.134191 5.284385 6.156000 38 H 4.431380 8.108291 9.431538 7.228120 8.160607 39 H 6.775754 9.963349 11.155791 9.492152 10.451126 40 H 7.122175 9.294598 8.993864 9.028820 9.982116 41 H 4.916390 7.246311 6.715648 6.579739 7.522905 42 H 5.283067 6.506416 2.264596 3.353538 3.508115 43 H 4.675065 6.983110 3.833491 2.604598 2.688638 6 7 8 9 10 6 N 0.000000 7 N 2.245311 0.000000 8 N 2.183420 1.356112 0.000000 9 N 8.204665 6.628198 6.147046 0.000000 10 N 15.712333 14.228435 13.655958 7.611659 0.000000 11 C 1.353670 1.318949 2.094040 7.835098 15.437463 12 C 1.320438 2.198512 1.340400 7.207852 14.611160 13 C 3.608240 2.432570 1.453199 4.878799 12.297254 14 C 4.477923 2.894742 2.441734 3.775695 11.367290 15 C 4.983237 3.825055 3.329004 3.621888 11.003730 16 C 5.609928 4.333223 4.253644 4.055330 11.183836 17 C 6.239762 5.319176 5.207430 4.845716 11.430372 18 C 6.543130 6.001523 5.590561 5.101479 11.276570 19 C 5.777150 5.471860 4.803254 5.052380 11.476343 20 C 4.848608 4.368044 3.587381 4.544449 11.504569 21 C 5.802301 4.363544 3.776369 2.408952 9.944500 22 C 7.091180 5.400365 5.043872 1.298799 8.870355 23 C 9.178209 7.235472 7.163994 2.303605 7.765869 24 C 9.310630 7.562192 7.246584 1.378205 6.860288 25 C 10.645541 8.974810 8.572280 2.458780 5.386015 26 C 11.815723 10.029455 9.738963 3.742915 4.826673 27 C 13.053788 11.329931 10.970488 4.878046 3.506376 28 C 13.243038 11.685723 11.174668 5.072319 2.591217 29 C 12.218518 10.802933 10.181720 4.219815 3.506384 30 C 10.889635 9.432163 8.844696 2.836158 4.827437 31 C 14.604430 13.090528 12.542403 6.472538 1.157345 32 H 2.151319 2.100902 3.135713 8.594246 16.204683 33 H 2.149120 3.227657 2.129577 7.355028 14.533759 34 H 5.881705 4.285043 4.490328 4.159543 11.288634 35 H 7.592492 7.085004 6.670648 5.512224 11.006231 36 H 6.066416 4.909489 4.057283 2.555923 9.689504 37 H 10.027902 8.003499 8.050340 3.346387 7.732251 38 H 11.847888 9.939256 9.791738 4.102170 5.627720 39 H 13.958291 12.164078 11.874238 5.843042 3.488407 40 H 12.544596 11.281190 10.553980 4.848996 3.488332 41 H 10.120219 8.810665 8.115719 2.457161 5.644607 42 H 3.936761 3.310609 2.069370 4.950809 12.107550 43 H 4.150313 2.767813 2.080792 5.039422 12.312075 11 12 13 14 15 11 C 0.000000 12 C 2.095112 0.000000 13 C 3.482903 2.540744 0.000000 14 C 4.071608 3.608527 1.516243 0.000000 15 C 4.749716 4.156346 2.693518 1.557473 0.000000 16 C 5.155811 5.071984 3.906103 2.591016 1.484294 17 C 5.925595 5.789674 5.003403 3.823924 2.457365 18 C 6.521458 5.951019 5.320379 4.366625 2.820456 19 C 5.967673 5.025599 4.507277 3.865009 2.420979 20 C 4.999777 3.955240 3.184559 2.671049 1.474959 21 C 5.511863 4.810414 2.595539 1.471318 1.575135 22 C 6.622857 6.180726 3.866653 2.619488 2.688054 23 C 8.490076 8.396437 6.062141 4.793756 4.902289 24 C 8.805337 8.386117 6.013180 4.835309 4.754310 25 C 10.210398 9.659932 7.283929 6.185769 5.994025 26 C 11.284900 10.881270 8.475924 7.338733 7.207675 27 C 12.579963 12.073119 9.671303 8.583984 8.384074 28 C 12.906240 12.182880 9.836041 8.843819 8.536301 29 C 11.986973 11.112959 8.836655 7.920923 7.546799 30 C 10.622234 9.809693 7.513746 6.553917 6.217894 31 C 14.304405 13.519348 11.190911 10.236173 9.894063 32 H 1.080693 3.139391 4.465559 4.894307 5.534850 33 H 3.153120 1.079866 2.883441 4.048824 4.432541 34 H 5.187839 5.465642 4.171685 2.765516 2.221380 35 H 7.591423 7.004729 6.348466 5.357680 3.802840 36 H 5.991688 4.923316 2.754072 2.179818 2.209464 37 H 9.251259 9.312563 7.002590 5.734333 5.879527 38 H 11.202672 10.996257 8.592623 7.402630 7.376185 39 H 13.424028 13.011185 10.592701 9.480811 9.318852 40 H 12.423744 11.391987 9.208142 8.394213 7.947522 41 H 9.956617 8.999202 6.788426 5.920491 5.516384 42 H 4.152618 2.672267 1.085369 2.175657 2.903767 43 H 3.888046 3.185414 1.092688 2.117174 3.549529 16 17 18 19 20 16 C 0.000000 17 C 1.343366 0.000000 18 C 2.412476 1.452134 0.000000 19 C 2.748422 2.361633 1.342246 0.000000 20 C 2.438938 2.730967 2.355376 1.327271 0.000000 21 C 2.640500 3.729981 4.051502 3.624634 2.647830 22 C 3.125163 4.162473 4.670099 4.593526 3.884779 23 C 4.786610 5.641743 6.365064 6.650475 6.161330 24 C 4.886885 5.627997 6.045789 6.209013 5.792434 25 C 6.145049 6.715511 6.944372 7.127450 6.855598 26 C 7.204063 7.752097 8.091678 8.393580 8.152023 27 C 8.413308 8.861761 9.067843 9.365904 9.212201 28 C 8.707771 9.069018 9.051905 9.248446 9.167447 29 C 7.862262 8.208112 8.048672 8.122118 8.042475 30 C 6.554140 6.998019 6.935127 6.984858 6.808370 31 C 10.070919 10.362318 10.261991 10.460937 10.446204 32 H 5.711766 6.420040 7.144046 6.735309 5.862592 33 H 5.513619 6.130141 6.039354 4.943866 3.928791 34 H 1.081502 2.106930 3.397266 3.829471 3.426050 35 H 3.303247 2.192251 1.088138 2.158961 3.326525 36 H 3.482090 4.385970 4.369782 3.693484 2.723960 37 H 5.616769 6.419684 7.231017 7.619284 7.171640 38 H 7.241837 7.853697 8.376762 8.753980 8.460286 39 H 9.266011 9.709790 9.987264 10.349159 10.202316 40 H 8.362755 8.629443 8.292846 8.275766 8.261808 41 H 6.015686 6.445239 6.238460 6.144099 5.955240 42 H 4.308154 5.246271 5.265715 4.249612 2.952282 43 H 4.685783 5.883922 6.292606 5.529743 4.209058 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.892311 2.426798 0.000000 24 C 3.616321 2.220680 1.364859 0.000000 25 C 4.864230 3.588769 2.538481 1.474415 0.000000 26 C 6.102646 4.727790 3.023569 2.507370 1.399304 27 C 7.282419 5.975681 4.405510 3.776379 2.419521 28 C 7.446704 6.307242 5.210943 4.269091 2.794798 29 C 6.477427 5.512207 4.952433 3.761758 2.419716 30 C 5.119481 4.128578 3.772244 2.484504 1.398951 31 C 8.822404 7.723344 6.621138 5.702953 4.228671 32 H 6.343984 7.342001 9.034293 9.474591 10.911225 33 H 5.019580 6.463999 8.790766 8.616568 9.794907 34 H 2.968761 3.106196 4.355125 4.753696 6.100965 35 H 4.866526 5.292190 6.745024 6.339610 7.056459 36 H 1.084719 2.122017 4.474740 3.900843 4.928799 37 H 4.934704 3.485487 1.079616 2.207707 2.942491 38 H 6.306568 4.853033 2.724082 2.736475 2.160243 39 H 8.228175 6.870137 5.064442 4.650072 3.401943 40 H 6.931314 6.144095 5.893762 4.629208 3.402406 41 H 4.456530 3.724922 4.037468 2.673171 2.143287 42 H 2.766660 4.152874 6.483338 6.206587 7.345093 43 H 3.048333 4.054465 6.020337 6.052122 7.313122 26 27 28 29 30 26 C 0.000000 27 C 1.383050 0.000000 28 C 2.406357 1.398559 0.000000 29 C 2.783055 2.420663 1.397446 0.000000 30 C 2.409204 2.783230 2.406310 1.383909 0.000000 31 C 3.717069 2.452713 1.433873 2.453126 3.718058 32 H 11.919040 13.243714 13.648825 12.787640 11.411718 33 H 11.077504 12.199462 12.186628 11.040117 9.791938 34 H 7.018067 8.298828 8.762942 8.056119 6.729547 35 H 8.143743 9.006724 8.919975 7.944718 6.955978 36 H 6.257507 7.315054 7.290986 6.193300 4.905890 37 H 2.910223 4.245192 5.286820 5.311750 4.313760 38 H 1.083823 2.128787 3.382391 3.866803 3.397674 39 H 2.144507 1.083820 2.154906 3.402413 3.867044 40 H 3.867056 3.402548 2.153714 1.084008 2.145627 41 H 3.386787 3.865657 3.390850 2.144159 1.082485 42 H 8.619779 9.725518 9.735216 8.632830 7.370634 43 H 8.429189 9.629350 9.856104 8.927427 7.620957 31 32 33 34 35 31 C 0.000000 32 H 15.061752 0.000000 33 H 13.474665 4.168464 0.000000 34 H 10.156556 5.606749 6.060619 0.000000 35 H 10.045716 8.187120 7.037704 4.188038 0.000000 36 H 8.604677 6.919529 4.904115 3.978820 5.114080 37 H 6.626120 9.714669 9.762845 5.058843 7.554801 38 H 4.579617 11.757402 11.293107 6.896209 8.484247 39 H 2.673080 14.044762 13.178750 9.071902 9.904237 40 H 2.673721 13.273480 11.218626 8.674738 8.131853 41 H 4.594542 10.798216 8.906887 6.336314 6.306228 42 H 11.036058 5.202676 2.581706 4.787291 6.238845 43 H 11.207759 4.790069 3.557199 4.767440 7.300382 36 37 38 39 40 36 H 0.000000 37 H 5.546662 0.000000 38 H 6.620390 2.242510 0.000000 39 H 8.318059 4.692466 2.451616 0.000000 40 H 6.503437 6.333718 4.950783 4.297173 0.000000 41 H 4.089513 4.786874 4.289461 4.949476 2.476422 42 H 2.507084 7.487681 8.867738 10.699898 8.881701 43 H 3.181528 6.897171 8.490725 10.509438 9.345336 41 42 43 41 H 0.000000 42 H 6.537543 0.000000 43 H 6.974540 1.775429 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174792 0.0636574 0.0615070 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.4718798156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.012972 -0.005328 0.004376 Rot= 1.000000 0.000121 -0.000073 -0.000594 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1044 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1044 322. Error on total polarization charges = 0.00915 SCF Done: E(RCAM-B3LYP) = -1754.11675352 A.U. after 12 cycles NFock= 12 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 0.000424305 -0.000418717 -0.000045053 2 9 -0.000665978 -0.000388275 -0.000009296 3 9 -0.000235259 -0.000981609 0.000297647 4 8 -0.000065881 0.000278865 0.001104459 5 1 0.000075647 -0.000016683 -0.000296777 6 7 0.000460812 0.000317092 -0.001528508 7 7 -0.000416742 0.000203875 0.000537434 8 7 0.000234676 -0.000727810 -0.001202548 9 7 -0.000009638 0.000066744 0.000574145 10 7 -0.000045786 0.000009426 0.000166121 11 6 0.000809696 0.001355713 0.001072500 12 6 -0.001005378 -0.000818423 0.000374309 13 6 -0.000560092 -0.000066141 -0.000027847 14 6 0.000113666 -0.001167334 0.000309971 15 6 -0.000387980 0.002099222 -0.000995601 16 6 0.000130292 -0.000514803 0.000050845 17 6 0.000813530 0.001173465 0.000374812 18 6 -0.000703627 -0.001817549 -0.000324467 19 6 0.000207582 0.002966071 -0.000127480 20 6 0.000894998 -0.002104674 0.000482313 21 6 0.000198662 -0.000770770 0.000359985 22 6 -0.000658953 -0.000243960 -0.000100269 23 6 -0.000088535 0.000297720 -0.000288742 24 6 0.000288525 0.000311526 -0.000127825 25 6 0.000103201 0.000298996 0.000012753 26 6 0.000042605 -0.000050867 -0.000217731 27 6 -0.000056121 0.000188767 0.000308361 28 6 -0.000039522 -0.000200823 -0.000009542 29 6 -0.000075958 0.000248014 0.000341770 30 6 -0.000032863 -0.000533795 -0.000262804 31 6 0.000065582 0.000049485 -0.000222893 32 1 0.000035338 0.000133463 0.000095231 33 1 0.000079227 -0.000025953 -0.000096952 34 1 -0.000001083 0.000095208 -0.000085882 35 1 0.000022828 0.000049344 -0.000092416 36 1 0.000034201 0.000085141 -0.000183959 37 1 0.000038324 -0.000018058 -0.000192758 38 1 -0.000001848 0.000063257 0.000027606 39 1 0.000023936 0.000036899 -0.000026266 40 1 -0.000015063 -0.000083791 -0.000018335 41 1 0.000015831 0.000034544 -0.000015982 42 1 -0.000181247 0.000429111 -0.000194123 43 1 0.000134089 0.000158087 0.000203793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966071 RMS 0.000594362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813182 RMS 0.000434251 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-04 DEPred=-2.79D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 5.0454D-01 2.2443D-01 Trust test= 7.94D-01 RLast= 7.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.00989 0.01064 0.01105 0.01216 Eigenvalues --- 0.01434 0.01583 0.01632 0.01633 0.01641 Eigenvalues --- 0.01720 0.01795 0.01803 0.01906 0.01937 Eigenvalues --- 0.02032 0.02115 0.02123 0.02124 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02288 0.02397 0.02501 Eigenvalues --- 0.02518 0.02520 0.02549 0.02582 0.02596 Eigenvalues --- 0.02743 0.02841 0.04528 0.04567 0.05068 Eigenvalues --- 0.05643 0.09120 0.09208 0.11216 0.12631 Eigenvalues --- 0.14729 0.15737 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.17615 0.19694 0.20474 0.21618 Eigenvalues --- 0.22045 0.22153 0.22730 0.22961 0.23298 Eigenvalues --- 0.23466 0.23834 0.23971 0.24222 0.24448 Eigenvalues --- 0.24583 0.24896 0.24962 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30310 0.30378 0.30647 Eigenvalues --- 0.30827 0.32394 0.33267 0.34107 0.34644 Eigenvalues --- 0.34890 0.34997 0.35228 0.35309 0.35393 Eigenvalues --- 0.35458 0.35472 0.35553 0.35694 0.35800 Eigenvalues --- 0.35922 0.35973 0.35991 0.36414 0.37873 Eigenvalues --- 0.40352 0.42114 0.42734 0.45969 0.46104 Eigenvalues --- 0.47036 0.47164 0.48017 0.48506 0.48859 Eigenvalues --- 0.49889 0.50274 0.51721 0.52063 0.53615 Eigenvalues --- 0.55164 0.55259 0.56694 0.58702 0.60295 Eigenvalues --- 0.62139 0.64810 1.28440 RFO step: Lambda=-1.92838522D-04 EMin= 5.46534250D-03 Quartic linear search produced a step of -0.16630. Iteration 1 RMS(Cart)= 0.02523741 RMS(Int)= 0.00013544 Iteration 2 RMS(Cart)= 0.00030650 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29650 -0.00010 0.00002 -0.00027 -0.00025 3.29625 R2 3.24186 -0.00008 0.00032 -0.00118 -0.00087 3.24099 R3 2.53752 0.00074 -0.00067 0.00316 0.00248 2.54000 R4 2.55900 -0.00055 0.00056 -0.00258 -0.00202 2.55698 R5 1.85432 0.00030 0.00088 -0.00224 -0.00136 1.85296 R6 2.61032 -0.00036 0.00001 -0.00065 -0.00064 2.60968 R7 2.55807 -0.00034 -0.00051 0.00108 0.00057 2.55864 R8 2.49527 -0.00018 -0.00095 0.00271 0.00176 2.49703 R9 2.56268 -0.00121 -0.00015 -0.00143 -0.00158 2.56110 R10 2.49245 0.00030 0.00019 -0.00019 0.00000 2.49245 R11 2.53299 -0.00004 0.00073 -0.00233 -0.00160 2.53139 R12 2.74615 0.00070 -0.00025 0.00230 0.00205 2.74820 R13 2.45437 0.00027 -0.00024 0.00110 0.00086 2.45524 R14 2.60443 -0.00053 -0.00051 0.00070 0.00018 2.60461 R15 2.18706 0.00016 -0.00185 0.00581 0.00397 2.19103 R16 2.04221 -0.00017 0.00002 -0.00046 -0.00044 2.04178 R17 2.04065 -0.00001 0.00010 -0.00033 -0.00023 2.04042 R18 2.86528 0.00003 0.00009 -0.00019 -0.00011 2.86518 R19 2.05105 0.00030 0.00028 -0.00015 0.00013 2.05118 R20 2.06488 0.00007 0.00041 -0.00112 -0.00070 2.06418 R21 2.94320 -0.00049 -0.00088 0.00236 0.00148 2.94468 R22 2.78039 -0.00013 0.00052 -0.00219 -0.00166 2.77873 R23 2.80491 -0.00038 0.00051 -0.00281 -0.00230 2.80261 R24 2.78727 -0.00158 0.00029 -0.00482 -0.00453 2.78274 R25 2.97657 0.00071 -0.00025 0.00226 0.00200 2.97857 R26 2.53859 -0.00000 0.00007 -0.00025 -0.00019 2.53841 R27 2.04374 -0.00010 0.00005 -0.00038 -0.00033 2.04341 R28 2.74414 -0.00041 0.00037 -0.00180 -0.00144 2.74270 R29 2.53648 0.00123 -0.00056 0.00368 0.00312 2.53960 R30 2.05628 -0.00001 0.00009 -0.00031 -0.00022 2.05606 R31 2.50818 0.00150 -0.00061 0.00398 0.00337 2.51155 R32 2.79170 -0.00009 -0.00001 -0.00017 -0.00018 2.79152 R33 2.04982 0.00001 0.00022 -0.00065 -0.00043 2.04939 R34 2.57921 0.00022 0.00007 0.00012 0.00019 2.57939 R35 2.04018 -0.00009 0.00011 -0.00055 -0.00044 2.03974 R36 2.78624 0.00010 -0.00005 0.00038 0.00033 2.78657 R37 2.64430 0.00003 -0.00024 0.00081 0.00056 2.64486 R38 2.64363 -0.00031 -0.00031 0.00039 0.00008 2.64371 R39 2.61359 0.00028 0.00018 -0.00007 0.00011 2.61370 R40 2.04813 -0.00007 0.00027 -0.00099 -0.00072 2.04741 R41 2.64289 -0.00017 -0.00023 0.00042 0.00019 2.64308 R42 2.04812 -0.00005 0.00016 -0.00060 -0.00045 2.04768 R43 2.64079 -0.00006 -0.00014 0.00033 0.00019 2.64098 R44 2.70963 -0.00003 0.00020 -0.00068 -0.00048 2.70915 R45 2.61521 0.00033 0.00020 -0.00007 0.00014 2.61535 R46 2.04848 -0.00009 0.00013 -0.00061 -0.00048 2.04800 R47 2.04560 0.00004 0.00017 -0.00044 -0.00027 2.04533 A1 1.55464 -0.00042 -0.00076 0.00094 0.00017 1.55481 A2 1.87131 -0.00011 0.00012 -0.00092 -0.00081 1.87050 A3 1.80037 -0.00147 -0.00092 -0.00215 -0.00306 1.79731 A4 1.79815 -0.00074 -0.00082 -0.00021 -0.00104 1.79712 A5 1.90653 0.00010 -0.00030 0.00097 0.00067 1.90720 A6 2.09319 0.00085 -0.00013 0.00334 0.00321 2.09640 A7 2.28335 -0.00095 0.00042 -0.00435 -0.00393 2.27942 A8 1.95597 -0.00022 0.00004 -0.00089 -0.00085 1.95512 A9 1.99489 0.00127 0.00127 0.00079 0.00206 1.99694 A10 2.16082 -0.00066 -0.00086 0.00017 -0.00069 2.16013 A11 2.12748 -0.00061 -0.00041 -0.00095 -0.00136 2.12612 A12 1.92480 0.00084 0.00077 0.00060 0.00136 1.92616 A13 2.21341 -0.00053 -0.00078 0.00039 -0.00040 2.21300 A14 2.14496 -0.00031 0.00001 -0.00094 -0.00094 2.14402 A15 1.93052 0.00135 0.00088 0.00257 0.00344 1.93396 A16 1.89085 -0.00081 -0.00081 -0.00472 -0.00553 1.88532 A17 1.89908 0.00002 -0.00008 0.00537 0.00527 1.90436 A18 1.96248 -0.00056 -0.00075 -0.00312 -0.00387 1.95861 A19 1.87403 -0.00019 0.00032 0.00186 0.00216 1.87619 A20 1.90595 0.00021 0.00047 -0.00161 -0.00113 1.90481 A21 1.96830 0.00103 -0.00022 0.00589 0.00568 1.97398 A22 2.00609 0.00054 0.00163 -0.00048 0.00115 2.00725 A23 2.00392 -0.00039 -0.00070 -0.00014 -0.00084 2.00307 A24 2.13618 -0.00158 -0.00089 -0.00711 -0.00800 2.12819 A25 2.10535 -0.00047 0.00028 -0.00199 -0.00171 2.10363 A26 2.03852 0.00046 0.00031 0.00225 0.00256 2.04108 A27 2.15481 -0.00090 -0.00124 -0.00520 -0.00643 2.14839 A28 1.93748 0.00040 0.00023 0.00115 0.00137 1.93885 A29 2.08212 -0.00004 0.00056 -0.00088 -0.00032 2.08179 A30 2.10216 -0.00014 -0.00025 0.00285 0.00260 2.10476 A31 2.10512 -0.00039 -0.00018 -0.00157 -0.00175 2.10337 A32 2.07881 0.00023 0.00026 0.00047 0.00073 2.07955 A33 2.09918 0.00015 -0.00009 0.00111 0.00102 2.10020 A34 2.11196 -0.00040 0.00008 -0.00157 -0.00149 2.11047 A35 2.07409 -0.00000 0.00001 -0.00004 -0.00003 2.07406 A36 2.08141 0.00042 -0.00018 0.00205 0.00186 2.08327 A37 2.01266 0.00052 -0.00020 0.00343 0.00322 2.01589 A38 2.07012 -0.00021 -0.00011 -0.00080 -0.00091 2.06921 A39 2.18165 -0.00031 -0.00017 -0.00112 -0.00129 2.18036 A40 2.16153 -0.00181 0.00093 -0.00816 -0.00723 2.15430 A41 2.06345 -0.00163 -0.00059 -0.00391 -0.00449 2.05895 A42 2.12442 0.00062 0.00093 -0.00116 -0.00022 2.12420 A43 2.08449 0.00100 -0.00068 0.00518 0.00451 2.08900 A44 2.18760 0.00061 0.00002 -0.00014 -0.00012 2.18747 A45 2.02841 -0.00065 0.00063 -0.00177 -0.00115 2.02726 A46 2.15381 0.00087 0.00094 -0.00199 -0.00104 2.15276 A47 1.93715 -0.00086 -0.00048 -0.00106 -0.00154 1.93561 A48 1.93577 0.00011 -0.00055 0.00259 0.00204 1.93782 A49 1.98746 0.00040 0.00055 -0.00034 0.00021 1.98766 A50 2.19664 -0.00024 0.00002 -0.00093 -0.00091 2.19573 A51 2.09892 -0.00016 -0.00058 0.00119 0.00061 2.09953 A52 1.93289 0.00035 0.00060 -0.00067 -0.00007 1.93282 A53 2.10277 -0.00035 -0.00001 -0.00148 -0.00149 2.10127 A54 2.24752 -0.00000 -0.00059 0.00214 0.00154 2.24906 A55 1.99379 -0.00012 -0.00046 0.00089 0.00043 1.99422 A56 2.07749 -0.00006 -0.00027 0.00068 0.00042 2.07790 A57 2.21191 0.00018 0.00073 -0.00158 -0.00085 2.21106 A58 2.12028 0.00013 0.00058 -0.00134 -0.00077 2.11951 A59 2.08857 -0.00004 -0.00024 0.00063 0.00039 2.08896 A60 2.07433 -0.00009 -0.00034 0.00071 0.00038 2.07471 A61 2.10874 0.00005 0.00022 -0.00047 -0.00026 2.10849 A62 2.10100 -0.00001 -0.00038 0.00119 0.00081 2.10181 A63 2.07343 -0.00005 0.00017 -0.00072 -0.00055 2.07288 A64 2.09066 -0.00001 0.00036 -0.00114 -0.00078 2.08988 A65 2.09919 0.00002 0.00036 -0.00103 -0.00068 2.09852 A66 2.09333 -0.00001 -0.00072 0.00217 0.00146 2.09478 A67 2.09332 -0.00002 -0.00079 0.00240 0.00160 2.09493 A68 2.09396 0.00005 0.00032 -0.00081 -0.00049 2.09347 A69 2.09590 -0.00003 0.00048 -0.00159 -0.00111 2.09479 A70 2.09092 -0.00002 0.00061 -0.00196 -0.00135 2.08956 A71 2.09276 0.00001 -0.00076 0.00240 0.00164 2.09440 A72 2.09951 0.00001 0.00015 -0.00044 -0.00029 2.09922 A73 2.10839 0.00009 -0.00005 0.00046 0.00041 2.10880 A74 2.07562 -0.00003 -0.00058 0.00171 0.00114 2.07676 A75 2.09917 -0.00006 0.00063 -0.00218 -0.00155 2.09762 A76 3.14268 -0.00012 -0.00033 -0.00492 -0.00525 3.13743 A77 3.14138 0.00003 0.00011 0.00126 0.00137 3.14276 D1 0.00629 0.00023 0.00114 0.00692 0.00807 0.01435 D2 3.12818 0.00012 0.00069 0.00225 0.00294 3.13112 D3 -0.00638 -0.00020 -0.00097 -0.00655 -0.00751 -0.01389 D4 3.13780 -0.00008 -0.00057 -0.00217 -0.00275 3.13505 D5 -0.80004 0.00019 0.00020 0.00051 0.00071 -0.79933 D6 1.76082 -0.00039 0.00065 -0.00452 -0.00387 1.75695 D7 2.98022 0.00015 0.00093 -0.00378 -0.00285 2.97737 D8 -0.00887 0.00003 0.00000 0.00111 0.00111 -0.00775 D9 3.13529 -0.00007 -0.00034 -0.00170 -0.00204 3.13325 D10 0.00634 0.00010 0.00060 0.00189 0.00249 0.00884 D11 -3.12837 -0.00009 0.00143 -0.00699 -0.00556 -3.13393 D12 -0.00314 0.00020 0.00093 0.00451 0.00544 0.00230 D13 3.12381 0.00012 0.00071 0.00212 0.00281 3.12663 D14 0.00755 -0.00013 -0.00058 -0.00349 -0.00407 0.00347 D15 -3.13655 -0.00004 -0.00025 -0.00074 -0.00099 -3.13754 D16 -0.00218 -0.00020 -0.00101 -0.00418 -0.00519 -0.00737 D17 3.13285 -0.00002 -0.00180 0.00429 0.00249 3.13534 D18 -3.12701 -0.00013 -0.00074 -0.00154 -0.00229 -3.12929 D19 0.00802 0.00005 -0.00153 0.00693 0.00540 0.01342 D20 -0.88581 -0.00028 -0.00284 0.00427 0.00142 -0.88439 D21 -3.04416 0.00009 -0.00193 0.00967 0.00774 -3.03641 D22 1.16877 0.00029 -0.00199 0.01127 0.00929 1.17807 D23 2.23752 -0.00036 -0.00314 0.00136 -0.00179 2.23574 D24 0.07917 0.00001 -0.00222 0.00677 0.00454 0.08371 D25 -1.99108 0.00021 -0.00228 0.00836 0.00609 -1.98499 D26 -0.00434 -0.00019 -0.00099 -0.00525 -0.00624 -0.01058 D27 -3.12745 -0.00008 -0.00057 -0.00084 -0.00141 -3.12886 D28 -0.00077 0.00002 0.00022 0.00003 0.00025 -0.00052 D29 -3.14138 0.00005 0.00036 0.00180 0.00216 -3.13922 D30 1.13473 0.00057 0.00147 0.02292 0.02439 1.15912 D31 -1.37684 0.00030 0.00000 0.02538 0.02539 -1.35145 D32 -2.68687 0.00069 0.00027 0.02849 0.02877 -2.65811 D33 -3.03196 0.00010 0.00053 0.01653 0.01706 -3.01490 D34 0.73965 -0.00017 -0.00093 0.01899 0.01807 0.75772 D35 -0.57038 0.00022 -0.00067 0.02210 0.02144 -0.54894 D36 -0.93514 -0.00010 0.00088 0.01388 0.01475 -0.92038 D37 2.83647 -0.00037 -0.00059 0.01634 0.01576 2.85223 D38 1.52645 0.00002 -0.00032 0.01946 0.01913 1.54558 D39 -0.04237 -0.00021 -0.00214 0.00313 0.00099 -0.04138 D40 -2.56639 -0.00031 -0.00099 0.00583 0.00484 -2.56155 D41 2.45686 0.00020 -0.00127 0.00262 0.00135 2.45822 D42 -0.06716 0.00010 -0.00012 0.00532 0.00520 -0.06196 D43 0.10436 -0.00020 -0.00123 -0.00176 -0.00299 0.10137 D44 2.66683 -0.00007 -0.00117 0.00036 -0.00081 2.66602 D45 -2.34436 -0.00084 -0.00019 -0.00959 -0.00977 -2.35413 D46 0.21812 -0.00070 -0.00013 -0.00746 -0.00760 0.21052 D47 -2.88935 0.00028 0.00103 0.00493 0.00597 -2.88339 D48 0.26503 0.00023 0.00112 0.00429 0.00542 0.27045 D49 -0.29166 -0.00009 -0.00050 0.00029 -0.00021 -0.29188 D50 2.86272 -0.00014 -0.00041 -0.00036 -0.00076 2.86196 D51 2.27253 0.00022 0.00027 0.00631 0.00658 2.27911 D52 -0.85627 0.00018 0.00037 0.00567 0.00603 -0.85024 D53 0.09162 0.00027 0.00106 -0.00250 -0.00143 0.09019 D54 3.07837 0.00025 -0.00109 -0.00188 -0.00296 3.07541 D55 -2.46321 0.00013 0.00209 -0.00043 0.00166 -2.46155 D56 0.52354 0.00011 -0.00006 0.00019 0.00013 0.52367 D57 1.26335 -0.00023 0.00100 -0.00512 -0.00413 1.25922 D58 -2.03309 -0.00025 -0.00115 -0.00450 -0.00566 -2.03875 D59 -0.19610 0.00023 0.00069 0.00187 0.00256 -0.19355 D60 -2.55777 0.00013 0.00111 0.00127 0.00238 -2.55540 D61 2.31312 0.00076 0.00173 0.00774 0.00947 2.32259 D62 -0.04855 0.00066 0.00215 0.00714 0.00929 -0.03926 D63 3.13308 0.00008 0.00104 -0.00009 0.00095 3.13403 D64 -0.20034 0.00019 0.00043 0.00258 0.00301 -0.19733 D65 -0.02145 0.00013 0.00095 0.00055 0.00150 -0.01995 D66 2.92831 0.00024 0.00034 0.00322 0.00356 2.93188 D67 -2.82383 -0.00007 -0.00056 -0.00153 -0.00209 -2.82592 D68 0.51419 -0.00005 0.00188 -0.00922 -0.00735 0.50684 D69 0.50541 -0.00013 0.00002 -0.00396 -0.00395 0.50146 D70 -2.43976 -0.00011 0.00246 -0.01166 -0.00920 -2.44896 D71 -0.27734 0.00005 -0.00057 0.00395 0.00337 -0.27397 D72 2.65353 0.00005 -0.00318 0.01229 0.00911 2.66264 D73 2.73254 -0.00017 -0.00179 -0.00129 -0.00308 2.72946 D74 -0.24862 0.00006 0.00059 -0.00171 -0.00113 -0.24974 D75 -0.13668 -0.00003 -0.00009 0.00933 0.00924 -0.12745 D76 2.98406 -0.00014 -0.00056 0.00436 0.00380 2.98786 D77 1.19613 0.00033 -0.00007 0.00925 0.00919 1.20532 D78 -1.96631 0.00022 -0.00054 0.00429 0.00375 -1.96256 D79 -2.72486 0.00007 -0.00046 0.00847 0.00801 -2.71685 D80 0.39588 -0.00004 -0.00093 0.00351 0.00257 0.39845 D81 0.00549 0.00015 0.00065 0.00518 0.00583 0.01132 D82 -3.13717 0.00012 0.00049 0.00325 0.00374 -3.13343 D83 -3.13897 0.00001 0.00021 0.00034 0.00055 -3.13842 D84 0.00156 -0.00003 0.00006 -0.00159 -0.00154 0.00002 D85 -3.09812 -0.00004 0.00034 -0.00424 -0.00390 -3.10202 D86 0.04356 -0.00004 0.00035 -0.00430 -0.00394 0.03961 D87 0.04458 -0.00001 0.00051 -0.00222 -0.00172 0.04286 D88 -3.09692 -0.00001 0.00052 -0.00228 -0.00177 -3.09869 D89 -3.13926 -0.00000 -0.00006 0.00006 -0.00001 -3.13927 D90 0.00504 -0.00000 0.00005 -0.00028 -0.00024 0.00480 D91 0.00225 -0.00000 -0.00008 0.00012 0.00004 0.00228 D92 -3.13664 -0.00000 0.00003 -0.00022 -0.00019 -3.13683 D93 3.14009 -0.00000 -0.00000 -0.00003 -0.00004 3.14006 D94 -0.00153 0.00000 0.00012 -0.00029 -0.00017 -0.00170 D95 -0.00141 -0.00000 0.00001 -0.00009 -0.00008 -0.00150 D96 3.14015 0.00000 0.00013 -0.00034 -0.00021 3.13994 D97 -0.00148 0.00001 0.00007 -0.00001 0.00006 -0.00143 D98 -3.14151 0.00000 0.00007 -0.00015 -0.00008 -3.14159 D99 3.13745 0.00001 -0.00004 0.00033 0.00028 3.13773 D100 -0.00258 0.00000 -0.00004 0.00018 0.00014 -0.00243 D101 -0.00014 -0.00000 0.00001 -0.00012 -0.00010 -0.00024 D102 -3.14074 -0.00001 0.00002 -0.00027 -0.00025 -3.14099 D103 3.13989 0.00000 0.00001 0.00002 0.00003 3.13992 D104 -0.00071 -0.00000 0.00002 -0.00013 -0.00012 -0.00083 D105 0.00096 -0.00000 -0.00008 0.00014 0.00006 0.00102 D106 -3.14127 0.00000 -0.00008 0.00028 0.00020 -3.14106 D107 3.14156 0.00000 -0.00009 0.00030 0.00021 -3.14142 D108 -0.00066 0.00000 -0.00009 0.00043 0.00035 -0.00032 D109 -0.00017 0.00000 0.00007 -0.00003 0.00004 -0.00014 D110 3.14145 0.00000 -0.00006 0.00022 0.00017 -3.14157 D111 -3.14113 0.00000 0.00007 -0.00017 -0.00011 -3.14124 D112 0.00050 -0.00000 -0.00006 0.00008 0.00002 0.00052 Item Value Threshold Converged? Maximum Force 0.001813 0.000002 NO RMS Force 0.000434 0.000001 NO Maximum Displacement 0.145990 0.000006 NO RMS Displacement 0.025230 0.000004 NO Predicted change in Energy=-1.063549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.665319 5.302331 7.293595 2 9 0 -1.141989 7.892927 3.757779 3 9 0 3.815081 9.682990 3.858390 4 8 0 3.128572 5.674839 4.884282 5 1 0 3.391458 5.410769 3.977294 6 7 0 5.364232 7.402676 0.989326 7 7 0 4.538607 5.990046 2.529487 8 7 0 5.013944 7.110475 3.125691 9 7 0 2.004659 7.554184 8.468279 10 7 0 -0.393810 9.350282 15.468356 11 6 0 4.769183 6.214830 1.250449 12 6 0 5.495370 7.939128 2.189759 13 6 0 4.925692 7.262330 4.569331 14 6 0 3.515307 6.989609 5.054370 15 6 0 2.372843 8.037742 4.898291 16 6 0 1.030950 7.520282 4.536250 17 6 0 0.074226 8.354266 4.096342 18 6 0 0.272871 9.787592 4.208578 19 6 0 1.551682 10.199125 4.171833 20 6 0 2.588075 9.385290 4.344906 21 6 0 3.010590 7.626586 6.279816 22 6 0 2.257120 6.942189 7.350340 23 6 0 1.031265 5.505618 8.874126 24 6 0 1.308478 6.754831 9.349234 25 6 0 0.937253 7.297820 10.668996 26 6 0 0.271675 6.515178 11.619451 27 6 0 -0.072775 7.038704 12.852441 28 6 0 0.248000 8.365577 13.156998 29 6 0 0.914250 9.157366 12.217684 30 6 0 1.253126 8.623121 10.986769 31 6 0 -0.106283 8.912503 14.433955 32 1 0 4.498029 5.498605 0.488284 33 1 0 5.923768 8.902043 2.424534 34 1 0 0.827942 6.463425 4.641654 35 1 0 -0.573665 10.409344 4.492456 36 1 0 3.613742 8.432793 6.682759 37 1 0 0.502701 4.698706 9.358461 38 1 0 0.018762 5.484449 11.401544 39 1 0 -0.587974 6.424444 13.581419 40 1 0 1.163000 10.185289 12.454372 41 1 0 1.769200 9.229605 10.253754 42 1 0 5.260590 8.263217 4.822794 43 1 0 5.583933 6.532868 5.046571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205205 0.000000 3 F 5.967603 5.271337 0.000000 4 O 2.843354 4.942329 4.193927 0.000000 5 H 3.740209 5.173146 4.294819 0.980545 0.000000 6 N 7.605078 7.087707 3.978848 4.811890 4.097253 7 N 5.605842 6.115459 3.990904 2.762719 1.935887 8 N 5.643944 6.237570 2.931204 2.950987 2.499338 9 N 2.562396 5.674940 5.390781 4.200018 5.165887 10 N 9.351612 11.824605 12.353817 11.744730 12.723700 11 C 6.854650 6.636616 4.442949 4.023423 3.159165 12 C 6.904429 6.820217 2.940877 4.241367 3.743572 13 C 4.679021 6.154106 2.756536 2.418462 2.476420 14 C 3.359091 4.918083 2.962184 1.380983 1.915246 15 C 3.704125 3.698078 2.422454 2.480853 2.964253 16 C 3.595091 2.338064 3.590012 2.815458 3.214728 17 C 4.697692 1.344113 3.976949 4.138744 4.436482 18 C 5.619057 2.407240 3.561014 5.052360 5.379187 19 C 5.808348 3.570134 2.342566 4.843896 5.133320 20 C 5.120234 4.060202 1.353096 3.788207 4.071533 21 C 2.870481 4.865750 3.277088 2.402239 3.218153 22 C 1.744300 5.036302 4.704567 2.906380 3.874198 23 C 1.715060 6.049734 7.096315 4.510675 5.436771 24 C 2.542193 6.210026 6.708692 4.941146 5.916337 25 C 3.988156 7.241707 7.768867 6.395222 7.373124 26 C 4.703857 8.105709 9.100814 7.364138 8.327984 27 C 6.077559 9.197053 10.148922 8.694843 9.665367 28 C 6.765483 9.513190 10.046082 9.163820 10.142938 29 C 6.298575 8.797551 8.863910 8.414868 9.384965 30 C 4.983682 7.650363 7.648577 7.032071 8.001526 31 C 8.194916 10.774644 11.305455 10.589759 11.568841 32 H 7.373942 6.944939 5.416005 4.607740 3.661339 33 H 7.402707 7.260908 2.666905 4.927305 4.583956 34 H 3.013657 2.589467 4.461177 2.444102 2.849750 35 H 6.240273 2.682369 4.493409 6.022925 6.401043 36 H 3.737548 5.609272 3.095253 3.328095 4.062213 37 H 2.445346 6.653998 8.128083 5.278855 6.148895 38 H 4.429398 8.097854 9.430746 7.223702 8.154753 39 H 6.772975 9.948229 11.159853 9.487613 10.445220 40 H 7.122445 9.284322 9.009814 9.028505 9.981128 41 H 4.919025 7.242887 6.729923 6.581450 7.523907 42 H 5.272350 6.501107 2.243953 3.353950 3.513543 43 H 4.681759 6.982032 3.803141 2.606022 2.685033 6 7 8 9 10 6 N 0.000000 7 N 2.247059 0.000000 8 N 2.184523 1.355274 0.000000 9 N 8.200270 6.643544 6.147839 0.000000 10 N 15.703202 14.249010 13.660232 7.614440 0.000000 11 C 1.353974 1.318950 2.092515 7.844331 15.447862 12 C 1.321370 2.197665 1.339554 7.193961 14.594347 13 C 3.609495 2.435057 1.454285 4.880513 12.306316 14 C 4.484834 2.901949 2.445470 3.775656 11.371239 15 C 4.963035 3.807207 3.313208 3.621354 11.004700 16 C 5.601056 4.321155 4.245216 4.050940 11.175410 17 C 6.208320 5.289165 5.185556 4.845672 11.425140 18 C 6.478685 5.952916 5.551340 5.111972 11.287973 19 C 5.699475 5.416213 4.756199 5.065605 11.494213 20 C 4.785157 4.316018 3.542049 4.549234 11.516250 21 C 5.794743 4.367845 3.772042 2.409671 9.949390 22 C 7.094272 5.417785 5.047382 1.299255 8.872910 23 C 9.194755 7.265712 7.175083 2.304090 7.765060 24 C 9.314339 7.584694 7.251859 1.378301 6.861327 25 C 10.644490 8.996202 8.576478 2.459316 5.386853 26 C 11.820378 10.055343 9.746151 3.743347 4.826465 27 C 13.054770 11.354643 10.976772 4.878762 3.505635 28 C 13.234624 11.704549 11.176611 5.072307 2.593057 29 C 12.204807 10.817996 10.181434 4.221045 3.509289 30 C 10.878399 9.447386 8.844682 2.837291 4.829678 31 C 14.593292 13.108475 12.543559 6.472278 1.159444 32 H 2.151008 2.099921 3.133721 8.609450 16.222456 33 H 2.149652 3.226362 2.128172 7.328234 14.500139 34 H 5.899120 4.295856 4.498826 4.149395 11.271385 35 H 7.521343 7.036958 6.631136 5.532347 11.028343 36 H 6.044877 4.906328 4.044975 2.559138 9.699948 37 H 10.049296 8.036852 8.063211 3.346947 7.731217 38 H 11.860352 9.969857 9.802324 4.102637 5.626175 39 H 13.962324 12.190806 11.881682 5.843137 3.486942 40 H 12.523601 11.291508 10.550287 4.849746 3.493565 41 H 10.104037 8.822056 8.113468 2.459755 5.646703 42 H 3.930236 3.308749 2.066351 4.938965 12.102973 43 H 4.155247 2.779042 2.085257 5.055925 12.340375 11 12 13 14 15 11 C 0.000000 12 C 2.093527 0.000000 13 C 3.483780 2.538692 0.000000 14 C 4.079498 3.609465 1.516187 0.000000 15 C 4.729925 4.134736 2.688217 1.558258 0.000000 16 C 5.145393 5.060880 3.903415 2.592700 1.483076 17 C 5.892275 5.761615 4.995274 3.823761 2.454985 18 C 6.460028 5.896350 5.306207 4.365486 2.819142 19 C 5.895880 4.958718 4.490736 3.864672 2.423556 20 C 4.938088 3.897232 3.165720 2.665031 1.472564 21 C 5.511826 4.795871 2.593464 1.470440 1.576192 22 C 6.636880 6.173472 3.867528 2.618542 2.688155 23 C 8.520297 8.398273 6.064970 4.791997 4.900893 24 C 8.823740 8.377990 6.015751 4.834364 4.752855 25 C 10.225731 9.648066 7.287992 6.185902 5.992449 26 C 11.306369 10.873533 8.480701 7.338019 7.204658 27 C 12.598791 12.062661 9.677013 8.584093 8.381386 28 C 12.916374 12.165406 9.841036 8.844273 8.533973 29 C 11.991633 11.091891 8.841953 7.923240 7.546825 30 C 10.628191 9.790397 7.518178 6.555851 6.218200 31 C 14.312666 13.499864 11.196189 10.236701 9.891419 32 H 1.080462 3.137811 4.466381 4.902854 5.514688 33 H 3.151612 1.079745 2.878363 4.046496 4.413112 34 H 5.205329 5.474886 4.175528 2.769321 2.220598 35 H 7.526658 6.945327 6.336603 5.360040 3.804091 36 H 5.980333 4.896048 2.749141 2.178100 2.209122 37 H 9.286622 9.317584 7.005054 5.731425 5.877050 38 H 11.231415 10.994348 8.597555 7.401213 7.372470 39 H 13.446036 13.002741 10.598127 9.479815 9.314821 40 H 12.421634 11.365605 9.212786 8.396770 7.947959 41 H 9.957322 8.976508 6.793105 5.924531 5.519593 42 H 4.147169 2.663274 1.085438 2.172951 2.897519 43 H 3.895575 3.185402 1.092315 2.118463 3.549327 16 17 18 19 20 16 C 0.000000 17 C 1.343268 0.000000 18 C 2.413037 1.451372 0.000000 19 C 2.753209 2.364758 1.343900 0.000000 20 C 2.437110 2.728411 2.353847 1.329056 0.000000 21 C 2.640132 3.730859 4.056486 3.631799 2.648667 22 C 3.123586 4.165032 4.680196 4.605235 3.887276 23 C 4.782891 5.644284 6.377916 6.664189 6.163550 24 C 4.881368 5.628005 6.057761 6.223166 5.796549 25 C 6.137495 6.712725 6.955385 7.142005 6.861258 26 C 7.194336 7.747154 8.101218 8.406955 8.156117 27 C 8.402925 8.855596 9.077016 9.379770 9.217632 28 C 8.697404 9.062329 9.060738 9.262542 9.174352 29 C 7.854813 8.204072 8.059425 8.138016 8.051973 30 C 6.547886 6.995718 6.946998 7.001163 6.817429 31 C 10.059629 10.354248 10.269756 10.474512 10.453325 32 H 5.700337 6.383017 7.077284 6.659157 5.798946 33 H 5.505296 6.108367 5.991631 4.883709 3.879202 34 H 1.081328 2.107305 3.397903 3.834056 3.423948 35 H 3.305055 2.190894 1.088020 2.159651 3.326718 36 H 3.480085 4.384505 4.372467 3.698212 2.724849 37 H 5.611957 6.421573 7.243679 7.632567 7.172767 38 H 7.231971 7.848879 8.385725 8.766228 8.462510 39 H 9.254019 9.702031 9.995098 10.361789 10.206227 40 H 8.355618 8.625239 8.303230 8.291666 8.272501 41 H 6.013040 6.446152 6.252560 6.162552 5.967351 42 H 4.303941 5.237785 5.251506 4.234086 2.937646 43 H 4.686690 5.880246 6.285128 5.519570 4.195690 21 22 23 24 25 21 C 0.000000 22 C 1.477207 0.000000 23 C 3.891874 2.426599 0.000000 24 C 3.616417 2.220496 1.364957 0.000000 25 C 4.865360 3.589151 2.538185 1.474591 0.000000 26 C 6.103162 4.727540 3.022084 2.507245 1.399602 27 C 7.283691 5.975854 4.404116 3.776361 2.419654 28 C 7.448064 6.307129 5.209209 4.268276 2.793802 29 C 6.480448 5.513741 4.952609 3.762392 2.420098 30 C 5.122224 4.130031 3.772441 2.484974 1.398992 31 C 8.823744 7.723044 6.619107 5.701884 4.227420 32 H 6.346858 7.361618 9.074186 9.500935 10.934496 33 H 4.997659 6.445844 8.778926 8.594353 9.767806 34 H 2.966559 3.099798 4.344256 4.741007 6.085805 35 H 4.877016 5.310557 6.769148 6.362879 7.079132 36 H 1.084493 2.123202 4.476565 3.903830 4.933746 37 H 4.933563 3.484788 1.079383 2.208396 2.943082 38 H 6.306496 4.852577 2.722766 2.736643 2.160686 39 H 8.228501 6.869422 5.062092 4.649417 3.401663 40 H 6.934386 6.145400 5.893627 4.629372 3.402353 41 H 4.461267 3.728291 4.039306 2.674869 2.143911 42 H 2.755124 4.141791 6.473395 6.195408 7.334938 43 H 3.056011 4.067257 6.035910 6.069735 7.334061 26 27 28 29 30 26 C 0.000000 27 C 1.383109 0.000000 28 C 2.405949 1.398658 0.000000 29 C 2.784231 2.421955 1.397545 0.000000 30 C 2.409763 2.783725 2.405515 1.383982 0.000000 31 C 3.716376 2.452230 1.433619 2.452203 3.716829 32 H 11.949827 13.271643 13.666696 12.798782 11.424105 33 H 11.053949 12.172585 12.152693 11.003011 9.757283 34 H 7.000126 8.280052 8.744461 8.041206 6.716067 35 H 8.165365 9.027815 8.940157 7.966209 6.978815 36 H 6.262394 7.321125 7.297158 6.200618 4.912559 37 H 2.909470 4.244368 5.285802 5.312643 4.314575 38 H 1.083444 2.128188 3.381577 3.867596 3.398081 39 H 2.143956 1.083584 2.155686 3.403721 3.867304 40 H 3.867980 3.403909 2.154590 1.083754 2.145309 41 H 3.387598 3.866017 3.389605 2.143170 1.082343 42 H 8.610427 9.716967 9.726022 8.624069 7.360971 43 H 8.451221 9.653280 9.879779 8.950910 7.642709 31 32 33 34 35 31 C 0.000000 32 H 15.077669 0.000000 33 H 13.438297 4.167156 0.000000 34 H 10.137056 5.625913 6.068767 0.000000 35 H 10.064411 8.116085 6.983187 4.190112 0.000000 36 H 8.611025 6.911074 4.867124 3.975575 5.122358 37 H 6.624771 9.761276 9.753736 5.046611 7.579443 38 H 4.578504 11.796749 11.275450 6.878174 8.505355 39 H 2.673815 14.076746 13.153607 9.051283 9.924156 40 H 2.673913 13.276848 11.176283 8.660433 8.152197 41 H 4.592610 10.804225 8.869297 6.327194 6.330352 42 H 11.027208 5.197360 2.568960 4.787529 6.225232 43 H 11.232283 4.798632 3.550149 4.773702 7.297268 36 37 38 39 40 36 H 0.000000 37 H 5.548095 0.000000 38 H 6.624466 2.241825 0.000000 39 H 8.323424 4.690535 2.450218 0.000000 40 H 6.510676 6.334292 4.951325 4.298849 0.000000 41 H 4.097469 4.789009 4.290413 4.949601 2.474577 42 H 2.490047 7.477668 8.858796 10.691132 8.872745 43 H 3.188805 6.911979 8.512109 10.533177 9.368049 41 42 43 41 H 0.000000 42 H 6.528326 0.000000 43 H 6.995665 1.774467 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196976 0.0635917 0.0615124 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0060158562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.022962 -0.020751 0.013854 Rot= 1.000000 0.000436 -0.000064 -0.000792 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3326 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3288 2687. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11675879 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000211597 -0.000154159 -0.000467754 2 9 0.000167948 0.000093899 0.000206134 3 9 -0.000125973 0.000784127 0.000224158 4 8 0.001008570 -0.000133925 -0.000437054 5 1 -0.000386901 0.000245025 -0.000340677 6 7 0.000126637 0.000358366 0.000188911 7 7 -0.000309496 -0.000678478 0.001327610 8 7 -0.000217937 -0.000880144 0.000075262 9 7 -0.000361851 -0.000221772 0.000082461 10 7 0.001263081 -0.001719724 -0.004477303 11 6 0.000116188 0.000933130 0.000672078 12 6 0.000547732 -0.000665680 -0.000910154 13 6 -0.000497553 0.000395082 -0.000718138 14 6 0.000029459 -0.000604827 -0.000006829 15 6 -0.000246213 0.000904119 -0.000560008 16 6 0.000145271 -0.000484795 0.000084541 17 6 -0.000092896 0.000579643 -0.000048860 18 6 0.000035907 -0.001203838 -0.000256319 19 6 0.000292441 0.001312083 0.000003906 20 6 -0.000700835 -0.000725215 0.000355137 21 6 0.000228583 -0.000309997 0.000401967 22 6 -0.000144442 -0.000272837 0.000488509 23 6 0.000583702 0.000206787 -0.000166437 24 6 -0.000015627 0.000519807 -0.000054316 25 6 0.000047111 0.000160793 -0.000011931 26 6 0.000180418 0.000432068 -0.000148609 27 6 0.000168541 0.000342045 -0.000135496 28 6 -0.000045419 0.000248449 0.000220455 29 6 -0.000186783 -0.000473019 0.000061228 30 6 -0.000021292 -0.000459149 -0.000189972 31 6 -0.001356718 0.001590534 0.004689402 32 1 0.000018328 0.000008277 -0.000081705 33 1 -0.000066474 0.000075678 -0.000244214 34 1 -0.000119700 -0.000025642 0.000068610 35 1 -0.000046235 0.000095454 -0.000050003 36 1 0.000024615 0.000133866 0.000088040 37 1 -0.000008415 -0.000067981 0.000033270 38 1 -0.000015375 -0.000164765 -0.000106868 39 1 -0.000046374 0.000080387 0.000168521 40 1 -0.000046932 0.000035085 0.000129044 41 1 0.000056327 -0.000037619 -0.000213266 42 1 0.000007238 0.000049845 0.000180242 43 1 0.000222942 -0.000300980 -0.000123576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689402 RMS 0.000738730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004956890 RMS 0.000505786 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= -5.26D-06 DEPred=-1.06D-04 R= 4.95D-02 Trust test= 4.95D-02 RLast= 8.00D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00755 0.00860 0.01055 0.01104 0.01195 Eigenvalues --- 0.01434 0.01586 0.01631 0.01633 0.01649 Eigenvalues --- 0.01673 0.01747 0.01803 0.01878 0.01952 Eigenvalues --- 0.02039 0.02115 0.02120 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02228 0.02233 Eigenvalues --- 0.02235 0.02240 0.02310 0.02396 0.02460 Eigenvalues --- 0.02516 0.02529 0.02566 0.02575 0.02600 Eigenvalues --- 0.02736 0.02941 0.04522 0.04719 0.05422 Eigenvalues --- 0.06198 0.09166 0.09233 0.11521 0.12743 Eigenvalues --- 0.13773 0.15756 0.15864 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16104 0.17587 0.18556 0.20560 0.20673 Eigenvalues --- 0.22016 0.22276 0.22952 0.23125 0.23258 Eigenvalues --- 0.23477 0.23821 0.24019 0.24310 0.24556 Eigenvalues --- 0.24630 0.24960 0.24991 0.24996 0.25000 Eigenvalues --- 0.25000 0.27609 0.30342 0.30479 0.30674 Eigenvalues --- 0.31440 0.33237 0.33305 0.34419 0.34882 Eigenvalues --- 0.34995 0.35203 0.35234 0.35343 0.35379 Eigenvalues --- 0.35457 0.35474 0.35633 0.35759 0.35846 Eigenvalues --- 0.35917 0.35977 0.36073 0.36766 0.40338 Eigenvalues --- 0.40908 0.42125 0.42739 0.45832 0.46188 Eigenvalues --- 0.46244 0.47056 0.48058 0.48567 0.48777 Eigenvalues --- 0.49575 0.50026 0.51706 0.51841 0.53593 Eigenvalues --- 0.55049 0.55293 0.56716 0.58634 0.60365 Eigenvalues --- 0.62412 0.64814 1.40208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.91531277D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38001 0.61999 Iteration 1 RMS(Cart)= 0.02171973 RMS(Int)= 0.00011780 Iteration 2 RMS(Cart)= 0.00026268 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29625 -0.00008 0.00016 -0.00038 -0.00022 3.29602 R2 3.24099 0.00014 0.00054 -0.00082 -0.00028 3.24071 R3 2.54000 -0.00023 -0.00154 0.00273 0.00119 2.54119 R4 2.55698 -0.00002 0.00125 -0.00239 -0.00114 2.55584 R5 1.85296 0.00015 0.00084 -0.00159 -0.00075 1.85222 R6 2.60968 -0.00018 0.00040 -0.00088 -0.00048 2.60920 R7 2.55864 -0.00005 -0.00036 0.00070 0.00034 2.55898 R8 2.49703 -0.00090 -0.00109 0.00153 0.00043 2.49746 R9 2.56110 -0.00061 0.00098 -0.00221 -0.00122 2.55987 R10 2.49245 0.00011 -0.00000 0.00003 0.00003 2.49249 R11 2.53139 0.00048 0.00099 -0.00155 -0.00056 2.53083 R12 2.74820 -0.00092 -0.00127 0.00125 -0.00002 2.74818 R13 2.45524 -0.00017 -0.00053 0.00089 0.00036 2.45559 R14 2.60461 -0.00070 -0.00011 -0.00033 -0.00044 2.60417 R15 2.19103 -0.00496 -0.00246 0.00318 0.00072 2.19175 R16 2.04178 0.00005 0.00027 -0.00043 -0.00016 2.04162 R17 2.04042 -0.00001 0.00014 -0.00029 -0.00015 2.04027 R18 2.86518 -0.00029 0.00007 -0.00057 -0.00050 2.86468 R19 2.05118 0.00009 -0.00008 0.00019 0.00011 2.05129 R20 2.06418 0.00028 0.00044 -0.00051 -0.00008 2.06410 R21 2.94468 0.00138 -0.00092 0.00407 0.00315 2.94783 R22 2.77873 0.00045 0.00103 -0.00183 -0.00080 2.77792 R23 2.80261 -0.00001 0.00143 -0.00265 -0.00122 2.80139 R24 2.78274 0.00048 0.00281 -0.00447 -0.00166 2.78108 R25 2.97857 -0.00018 -0.00124 0.00257 0.00133 2.97990 R26 2.53841 0.00002 0.00012 -0.00020 -0.00008 2.53833 R27 2.04341 0.00006 0.00020 -0.00031 -0.00010 2.04331 R28 2.74270 -0.00054 0.00089 -0.00234 -0.00145 2.74124 R29 2.53960 0.00021 -0.00194 0.00374 0.00180 2.54140 R30 2.05606 0.00008 0.00014 -0.00017 -0.00003 2.05603 R31 2.51155 0.00027 -0.00209 0.00407 0.00198 2.51353 R32 2.79152 -0.00002 0.00011 -0.00022 -0.00010 2.79141 R33 2.04939 0.00015 0.00027 -0.00034 -0.00008 2.04932 R34 2.57939 0.00014 -0.00011 0.00031 0.00020 2.57959 R35 2.03974 0.00007 0.00027 -0.00043 -0.00016 2.03958 R36 2.78657 0.00000 -0.00021 0.00038 0.00018 2.78675 R37 2.64486 -0.00023 -0.00035 0.00046 0.00011 2.64497 R38 2.64371 -0.00049 -0.00005 -0.00032 -0.00037 2.64334 R39 2.61370 0.00030 -0.00007 0.00036 0.00029 2.61399 R40 2.04741 0.00018 0.00044 -0.00063 -0.00019 2.04723 R41 2.64308 -0.00031 -0.00012 -0.00003 -0.00015 2.64293 R42 2.04768 0.00009 0.00028 -0.00042 -0.00014 2.04753 R43 2.64098 -0.00016 -0.00012 0.00009 -0.00003 2.64095 R44 2.70915 0.00016 0.00030 -0.00040 -0.00010 2.70905 R45 2.61535 0.00038 -0.00008 0.00046 0.00037 2.61572 R46 2.04800 0.00005 0.00030 -0.00050 -0.00020 2.04780 R47 2.04533 0.00015 0.00017 -0.00015 0.00002 2.04535 A1 1.55481 -0.00050 -0.00011 -0.00041 -0.00052 1.55430 A2 1.87050 -0.00024 0.00050 -0.00161 -0.00111 1.86940 A3 1.79731 -0.00032 0.00190 -0.00387 -0.00197 1.79533 A4 1.79712 -0.00084 0.00064 -0.00244 -0.00179 1.79532 A5 1.90720 0.00051 -0.00042 0.00177 0.00135 1.90856 A6 2.09640 -0.00183 -0.00199 0.00031 -0.00168 2.09471 A7 2.27942 0.00133 0.00244 -0.00210 0.00034 2.27977 A8 1.95512 0.00007 0.00053 -0.00094 -0.00041 1.95471 A9 1.99694 0.00072 -0.00128 0.00336 0.00209 1.99903 A10 2.16013 -0.00043 0.00043 -0.00145 -0.00102 2.15910 A11 2.12612 -0.00029 0.00085 -0.00191 -0.00106 2.12505 A12 1.92616 -0.00006 -0.00085 0.00117 0.00033 1.92649 A13 2.21300 -0.00021 0.00025 -0.00088 -0.00062 2.21239 A14 2.14402 0.00028 0.00058 -0.00030 0.00029 2.14431 A15 1.93396 -0.00115 -0.00213 0.00115 -0.00097 1.93299 A16 1.88532 0.00109 0.00343 0.00012 0.00355 1.88887 A17 1.90436 -0.00048 -0.00327 0.00034 -0.00292 1.90143 A18 1.95861 0.00042 0.00240 -0.00064 0.00176 1.96037 A19 1.87619 0.00022 -0.00134 -0.00000 -0.00133 1.87486 A20 1.90481 -0.00013 0.00070 -0.00099 -0.00029 1.90453 A21 1.97398 -0.00136 -0.00352 0.00276 -0.00076 1.97322 A22 2.00725 0.00028 -0.00072 0.00085 0.00013 2.00738 A23 2.00307 0.00058 0.00052 -0.00027 0.00026 2.00333 A24 2.12819 0.00096 0.00496 -0.00616 -0.00120 2.12699 A25 2.10363 0.00068 0.00106 0.00107 0.00214 2.10577 A26 2.04108 -0.00068 -0.00159 0.00030 -0.00129 2.03979 A27 2.14839 0.00090 0.00398 -0.00149 0.00248 2.15087 A28 1.93885 -0.00003 -0.00085 0.00176 0.00091 1.93976 A29 2.08179 -0.00010 0.00020 -0.00013 0.00007 2.08186 A30 2.10476 -0.00004 -0.00161 -0.00047 -0.00207 2.10269 A31 2.10337 -0.00013 0.00108 -0.00169 -0.00061 2.10276 A32 2.07955 0.00015 -0.00045 0.00089 0.00044 2.07999 A33 2.10020 -0.00002 -0.00063 0.00081 0.00018 2.10038 A34 2.11047 -0.00010 0.00092 -0.00212 -0.00120 2.10927 A35 2.07406 -0.00012 0.00002 -0.00054 -0.00052 2.07353 A36 2.08327 0.00020 -0.00115 0.00268 0.00152 2.08479 A37 2.01589 0.00048 -0.00200 0.00481 0.00281 2.01870 A38 2.06921 -0.00021 0.00056 -0.00173 -0.00116 2.06805 A39 2.18036 -0.00028 0.00080 -0.00237 -0.00157 2.17879 A40 2.15430 -0.00064 0.00448 -0.00894 -0.00446 2.14984 A41 2.05895 0.00077 0.00279 -0.00330 -0.00052 2.05843 A42 2.12420 -0.00100 0.00014 -0.00204 -0.00191 2.12229 A43 2.08900 0.00028 -0.00279 0.00628 0.00347 2.09247 A44 2.18747 -0.00069 0.00008 0.00040 0.00048 2.18795 A45 2.02726 0.00060 0.00071 -0.00107 -0.00036 2.02690 A46 2.15276 -0.00050 0.00065 -0.00201 -0.00136 2.15140 A47 1.93561 0.00023 0.00095 -0.00196 -0.00101 1.93460 A48 1.93782 0.00004 -0.00127 0.00197 0.00070 1.93852 A49 1.98766 0.00035 -0.00013 0.00072 0.00059 1.98826 A50 2.19573 0.00009 0.00056 -0.00083 -0.00027 2.19546 A51 2.09953 -0.00044 -0.00038 0.00004 -0.00034 2.09919 A52 1.93282 0.00033 0.00005 0.00047 0.00052 1.93335 A53 2.10127 -0.00018 0.00093 -0.00203 -0.00110 2.10017 A54 2.24906 -0.00015 -0.00096 0.00154 0.00058 2.24965 A55 1.99422 -0.00025 -0.00027 0.00010 -0.00017 1.99405 A56 2.07790 -0.00016 -0.00026 0.00027 0.00001 2.07791 A57 2.21106 0.00041 0.00053 -0.00037 0.00016 2.21122 A58 2.11951 0.00032 0.00047 -0.00040 0.00007 2.11959 A59 2.08896 -0.00014 -0.00024 0.00026 0.00002 2.08898 A60 2.07471 -0.00018 -0.00023 0.00015 -0.00009 2.07462 A61 2.10849 0.00013 0.00016 -0.00010 0.00006 2.10855 A62 2.10181 -0.00014 -0.00050 0.00065 0.00015 2.10196 A63 2.07288 0.00001 0.00034 -0.00055 -0.00021 2.07267 A64 2.08988 0.00016 0.00048 -0.00065 -0.00017 2.08971 A65 2.09852 0.00010 0.00042 -0.00050 -0.00008 2.09844 A66 2.09478 -0.00025 -0.00090 0.00115 0.00025 2.09503 A67 2.09493 -0.00040 -0.00099 0.00125 0.00025 2.09518 A68 2.09347 0.00010 0.00030 -0.00044 -0.00014 2.09333 A69 2.09479 0.00030 0.00069 -0.00081 -0.00012 2.09467 A70 2.08956 0.00027 0.00084 -0.00112 -0.00028 2.08928 A71 2.09440 -0.00027 -0.00102 0.00136 0.00034 2.09474 A72 2.09922 0.00000 0.00018 -0.00024 -0.00006 2.09916 A73 2.10880 0.00002 -0.00026 0.00048 0.00022 2.10902 A74 2.07676 -0.00018 -0.00071 0.00093 0.00022 2.07698 A75 2.09762 0.00016 0.00096 -0.00140 -0.00044 2.09718 A76 3.13743 0.00035 0.00326 0.00390 0.00715 3.14459 A77 3.14276 -0.00006 -0.00085 -0.00022 -0.00107 3.14168 D1 0.01435 -0.00019 -0.00500 0.00390 -0.00110 0.01325 D2 3.13112 -0.00013 -0.00182 0.00034 -0.00149 3.12963 D3 -0.01389 0.00020 0.00466 -0.00313 0.00153 -0.01236 D4 3.13505 0.00006 0.00170 -0.00120 0.00051 3.13556 D5 -0.79933 -0.00033 -0.00044 -0.00584 -0.00628 -0.80561 D6 1.75695 -0.00017 0.00240 -0.01182 -0.00942 1.74753 D7 2.97737 -0.00044 0.00177 -0.01109 -0.00932 2.96805 D8 -0.00775 -0.00005 -0.00069 0.00030 -0.00040 -0.00815 D9 3.13325 0.00004 0.00126 -0.00120 0.00006 3.13331 D10 0.00884 -0.00005 -0.00155 0.00146 -0.00009 0.00875 D11 -3.13393 0.00010 0.00345 -0.00496 -0.00150 -3.13543 D12 0.00230 -0.00015 -0.00337 0.00268 -0.00070 0.00161 D13 3.12663 -0.00006 -0.00174 0.00172 -0.00002 3.12661 D14 0.00347 0.00013 0.00253 -0.00184 0.00069 0.00416 D15 -3.13754 0.00003 0.00061 -0.00037 0.00024 -3.13730 D16 -0.00737 0.00013 0.00322 -0.00272 0.00050 -0.00687 D17 3.13534 -0.00002 -0.00154 0.00339 0.00185 3.13719 D18 -3.12929 0.00007 0.00142 -0.00167 -0.00025 -3.12954 D19 0.01342 -0.00008 -0.00335 0.00444 0.00110 0.01452 D20 -0.88439 0.00051 -0.00088 0.01236 0.01148 -0.87291 D21 -3.03641 -0.00001 -0.00480 0.01233 0.00753 -3.02888 D22 1.17807 -0.00021 -0.00576 0.01326 0.00749 1.18556 D23 2.23574 0.00060 0.00111 0.01122 0.01233 2.24807 D24 0.08371 0.00008 -0.00282 0.01120 0.00838 0.09209 D25 -1.98499 -0.00011 -0.00378 0.01212 0.00834 -1.97666 D26 -0.01058 0.00012 0.00387 -0.00352 0.00034 -0.01024 D27 -3.12886 0.00006 0.00087 -0.00016 0.00071 -3.12815 D28 -0.00052 0.00004 -0.00015 0.00104 0.00088 0.00036 D29 -3.13922 -0.00001 -0.00134 0.00162 0.00028 -3.13894 D30 1.15912 -0.00116 -0.01512 -0.01459 -0.02971 1.12941 D31 -1.35145 -0.00099 -0.01574 -0.01109 -0.02684 -1.37829 D32 -2.65811 -0.00114 -0.01783 -0.00949 -0.02732 -2.68543 D33 -3.01490 -0.00028 -0.01058 -0.01406 -0.02464 -3.03954 D34 0.75772 -0.00011 -0.01120 -0.01056 -0.02176 0.73595 D35 -0.54894 -0.00026 -0.01329 -0.00896 -0.02225 -0.57118 D36 -0.92038 -0.00004 -0.00915 -0.01566 -0.02481 -0.94519 D37 2.85223 0.00012 -0.00977 -0.01216 -0.02194 2.83030 D38 1.54558 -0.00003 -0.01186 -0.01056 -0.02242 1.52316 D39 -0.04138 0.00016 -0.00061 0.00041 -0.00020 -0.04158 D40 -2.56155 -0.00012 -0.00300 -0.00124 -0.00424 -2.56579 D41 2.45822 -0.00053 -0.00084 -0.00259 -0.00343 2.45479 D42 -0.06196 -0.00082 -0.00323 -0.00424 -0.00747 -0.06942 D43 0.10137 -0.00008 0.00185 -0.00315 -0.00129 0.10008 D44 2.66602 -0.00015 0.00050 0.00005 0.00056 2.66658 D45 -2.35413 0.00060 0.00606 -0.00943 -0.00337 -2.35750 D46 0.21052 0.00053 0.00471 -0.00623 -0.00152 0.20900 D47 -2.88339 -0.00031 -0.00370 0.00469 0.00099 -2.88239 D48 0.27045 -0.00028 -0.00336 0.00408 0.00073 0.27117 D49 -0.29188 0.00030 0.00013 0.00509 0.00523 -0.28665 D50 2.86196 0.00033 0.00047 0.00449 0.00496 2.86692 D51 2.27911 0.00002 -0.00408 0.00685 0.00277 2.28188 D52 -0.85024 0.00005 -0.00374 0.00624 0.00250 -0.84774 D53 0.09019 -0.00034 0.00089 -0.00856 -0.00768 0.08251 D54 3.07541 -0.00013 0.00183 -0.00214 -0.00031 3.07511 D55 -2.46155 -0.00038 -0.00103 -0.00975 -0.01078 -2.47233 D56 0.52367 -0.00017 -0.00008 -0.00333 -0.00341 0.52026 D57 1.25922 -0.00008 0.00256 -0.01167 -0.00911 1.25011 D58 -2.03875 0.00014 0.00351 -0.00525 -0.00174 -2.04048 D59 -0.19355 -0.00036 -0.00159 -0.00205 -0.00364 -0.19718 D60 -2.55540 -0.00013 -0.00147 -0.00038 -0.00186 -2.55725 D61 2.32259 -0.00067 -0.00587 0.00061 -0.00526 2.31733 D62 -0.03926 -0.00044 -0.00576 0.00228 -0.00348 -0.04274 D63 3.13403 0.00005 -0.00059 0.00124 0.00065 3.13468 D64 -0.19733 -0.00006 -0.00187 0.00125 -0.00062 -0.19795 D65 -0.01995 0.00002 -0.00093 0.00186 0.00093 -0.01902 D66 2.93188 -0.00009 -0.00221 0.00186 -0.00035 2.93153 D67 -2.82592 -0.00019 0.00130 -0.00747 -0.00618 -2.83210 D68 0.50684 -0.00007 0.00456 -0.01099 -0.00643 0.50041 D69 0.50146 -0.00007 0.00245 -0.00729 -0.00485 0.49662 D70 -2.44896 0.00004 0.00571 -0.01081 -0.00510 -2.45406 D71 -0.27397 0.00026 -0.00209 0.00866 0.00657 -0.26740 D72 2.66264 0.00015 -0.00565 0.01259 0.00694 2.66958 D73 2.72946 0.00028 0.00191 0.00369 0.00559 2.73505 D74 -0.24974 -0.00011 0.00070 -0.00291 -0.00221 -0.25195 D75 -0.12745 0.00003 -0.00573 0.01119 0.00546 -0.12198 D76 2.98786 0.00011 -0.00236 0.00742 0.00506 2.99292 D77 1.20532 0.00008 -0.00570 0.01211 0.00641 1.21173 D78 -1.96256 0.00015 -0.00233 0.00834 0.00602 -1.95654 D79 -2.71685 -0.00007 -0.00496 0.00895 0.00398 -2.71287 D80 0.39845 -0.00000 -0.00160 0.00518 0.00358 0.40203 D81 0.01132 -0.00018 -0.00362 0.00192 -0.00170 0.00962 D82 -3.13343 -0.00013 -0.00232 0.00128 -0.00104 -3.13447 D83 -3.13842 -0.00002 -0.00034 -0.00024 -0.00058 -3.13899 D84 0.00002 0.00003 0.00095 -0.00087 0.00008 0.00010 D85 -3.10202 0.00001 0.00242 -0.00435 -0.00193 -3.10396 D86 0.03961 0.00000 0.00245 -0.00442 -0.00198 0.03763 D87 0.04286 -0.00005 0.00107 -0.00369 -0.00262 0.04024 D88 -3.09869 -0.00005 0.00109 -0.00376 -0.00267 -3.10135 D89 -3.13927 -0.00000 0.00001 -0.00008 -0.00008 -3.13934 D90 0.00480 -0.00000 0.00015 -0.00033 -0.00018 0.00462 D91 0.00228 -0.00000 -0.00002 -0.00001 -0.00003 0.00225 D92 -3.13683 -0.00000 0.00012 -0.00026 -0.00014 -3.13697 D93 3.14006 0.00000 0.00002 0.00001 0.00004 3.14009 D94 -0.00170 0.00001 0.00010 0.00002 0.00012 -0.00158 D95 -0.00150 0.00000 0.00005 -0.00006 -0.00001 -0.00151 D96 3.13994 0.00001 0.00013 -0.00006 0.00008 3.14001 D97 -0.00143 0.00000 -0.00003 0.00007 0.00003 -0.00139 D98 -3.14159 0.00000 0.00005 -0.00006 -0.00001 3.14158 D99 3.13773 -0.00000 -0.00018 0.00032 0.00014 3.13787 D100 -0.00243 0.00000 -0.00009 0.00018 0.00009 -0.00234 D101 -0.00024 0.00000 0.00006 -0.00006 0.00000 -0.00024 D102 -3.14099 0.00000 0.00016 -0.00022 -0.00006 -3.14106 D103 3.13992 0.00000 -0.00002 0.00007 0.00005 3.13997 D104 -0.00083 0.00000 0.00007 -0.00009 -0.00002 -0.00085 D105 0.00102 -0.00000 -0.00004 -0.00001 -0.00004 0.00098 D106 -3.14106 -0.00001 -0.00012 0.00013 0.00001 -3.14106 D107 -3.14142 -0.00000 -0.00013 0.00015 0.00003 -3.14139 D108 -0.00032 -0.00001 -0.00022 0.00029 0.00007 -0.00024 D109 -0.00014 0.00000 -0.00002 0.00007 0.00004 -0.00009 D110 -3.14157 -0.00001 -0.00010 0.00006 -0.00004 3.14158 D111 -3.14124 0.00000 0.00007 -0.00007 -0.00000 -3.14124 D112 0.00052 -0.00001 -0.00001 -0.00008 -0.00009 0.00043 Item Value Threshold Converged? Maximum Force 0.004957 0.000002 NO RMS Force 0.000506 0.000001 NO Maximum Displacement 0.128854 0.000006 NO RMS Displacement 0.021671 0.000004 NO Predicted change in Energy=-9.648521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678075 5.306882 7.288434 2 9 0 -1.142872 7.905095 3.765046 3 9 0 3.809691 9.716511 3.884452 4 8 0 3.133141 5.692941 4.876272 5 1 0 3.387487 5.437074 3.964936 6 7 0 5.367918 7.344325 0.979153 7 7 0 4.539144 5.967289 2.551960 8 7 0 5.014837 7.100665 3.121332 9 7 0 2.006634 7.558726 8.467331 10 7 0 -0.403855 9.341248 15.465586 11 6 0 4.771171 6.163686 1.268500 12 6 0 5.498201 7.907277 2.167738 13 6 0 4.925191 7.284538 4.561147 14 6 0 3.517772 7.007393 5.051435 15 6 0 2.372133 8.055452 4.901609 16 6 0 1.031844 7.535866 4.539318 17 6 0 0.073025 8.369378 4.103227 18 6 0 0.266387 9.802281 4.220069 19 6 0 1.543732 10.221960 4.190275 20 6 0 2.581613 9.407476 4.359382 21 6 0 3.014332 7.638244 6.280059 22 6 0 2.262534 6.949121 7.348649 23 6 0 1.043629 5.504762 8.869333 24 6 0 1.313657 6.754918 9.346390 25 6 0 0.938621 7.294271 10.666670 26 6 0 0.273925 6.507805 11.614668 27 6 0 -0.074068 7.027950 12.848266 28 6 0 0.242240 8.355163 13.155641 29 6 0 0.907487 9.150886 12.218966 30 6 0 1.249876 8.619731 10.987465 31 6 0 -0.115725 8.898580 14.433008 32 1 0 4.499851 5.430419 0.522900 33 1 0 5.928621 8.874186 2.381056 34 1 0 0.831392 6.478211 4.640992 35 1 0 -0.584168 10.419489 4.501780 36 1 0 3.616826 8.444043 6.684690 37 1 0 0.519247 4.694011 9.351614 38 1 0 0.024326 5.476838 11.394567 39 1 0 -0.588500 6.410698 13.575144 40 1 0 1.152811 10.179037 12.457742 41 1 0 1.765178 9.229429 10.256563 42 1 0 5.252429 8.292615 4.795672 43 1 0 5.589210 6.569527 5.051964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.207947 0.000000 3 F 5.964538 5.274786 0.000000 4 O 2.843376 4.940925 4.198874 0.000000 5 H 3.739610 5.162871 4.300967 0.980150 0.000000 6 N 7.587697 7.103946 4.061539 4.786317 4.058893 7 N 5.572795 6.124702 4.045282 2.730300 1.898405 8 N 5.631730 6.243305 2.979493 2.932965 2.475373 9 N 2.562918 5.670171 5.376786 4.200699 5.165242 10 N 9.352879 11.811490 12.329536 11.745384 12.723278 11 C 6.822094 6.651402 4.515552 3.990083 3.116618 12 C 6.897605 6.830465 3.011893 4.222908 3.713077 13 C 4.678994 6.151444 2.759846 2.417422 2.476515 14 C 3.358629 4.917546 2.964184 1.380727 1.913990 15 C 3.705845 3.697248 2.420806 2.482183 2.960440 16 C 3.597724 2.337780 3.591727 2.815202 3.206852 17 C 4.701129 1.344742 3.978103 4.138264 4.427549 18 C 5.622841 2.406734 3.560197 5.053272 5.372281 19 C 5.811594 3.573027 2.341704 4.848590 5.132772 20 C 5.119629 4.059824 1.352493 3.790663 4.070517 21 C 2.870131 4.866091 3.269668 2.401861 3.216239 22 C 1.744181 5.035165 4.696042 2.906646 3.873155 23 C 1.714910 6.049473 7.087946 4.510655 5.436117 24 C 2.542595 6.205550 6.695819 4.941687 5.915872 25 C 3.988606 7.234510 7.752985 6.396005 7.372880 26 C 4.704269 8.097919 9.085906 7.365127 8.328213 27 C 6.078142 9.187851 10.132222 8.696041 9.665755 28 C 6.765925 9.502861 10.026711 9.164752 10.142824 29 C 6.299231 8.787760 8.843464 8.415822 9.384659 30 C 4.984089 7.641942 7.629442 7.032742 8.000913 31 C 8.195300 10.763246 11.284944 10.590678 11.568711 32 H 7.331449 6.962461 5.490623 4.570412 3.617320 33 H 7.407777 7.270528 2.731222 4.915397 4.558484 34 H 3.016262 2.588629 4.464214 2.443369 2.841591 35 H 6.246754 2.679012 4.492357 6.024856 6.394272 36 H 3.736983 5.609769 3.081835 3.327595 4.060976 37 H 2.444423 6.654581 8.120493 5.278162 6.147784 38 H 4.429910 8.091253 9.418368 7.224929 8.155481 39 H 6.773366 9.938740 11.143698 9.488738 10.445694 40 H 7.122888 9.273830 8.987450 9.029144 9.980368 41 H 4.919730 7.235358 6.709775 6.582218 7.523192 42 H 5.282469 6.489394 2.222453 3.355024 3.510306 43 H 4.679001 6.982895 3.799116 2.613722 2.704009 6 7 8 9 10 6 N 0.000000 7 N 2.248737 0.000000 8 N 2.184712 1.354626 0.000000 9 N 8.210786 6.628566 6.151325 0.000000 10 N 15.721253 14.233009 13.666127 7.613371 0.000000 11 C 1.354155 1.318968 2.090523 7.836578 15.441341 12 C 1.321598 2.197947 1.339256 7.210922 14.619278 13 C 3.609746 2.433313 1.454274 4.883792 12.309978 14 C 4.485537 2.893509 2.444422 3.775692 11.370161 15 C 4.986591 3.818012 3.326393 3.618659 10.998044 16 C 5.613645 4.325642 4.250215 4.047224 11.167092 17 C 6.232694 5.303082 5.195697 4.841632 11.413813 18 C 6.524624 5.978814 5.572588 5.108937 11.274903 19 C 5.763375 5.455163 4.788914 5.059673 11.476122 20 C 4.842110 4.351274 3.574174 4.541335 11.500660 21 C 5.807354 4.360719 3.777376 2.409551 9.947769 22 C 7.097188 5.399553 5.046618 1.299443 8.872235 23 C 9.183594 7.234760 7.166374 2.303857 7.766877 24 C 9.316388 7.562302 7.250491 1.378068 6.861742 25 C 10.652190 8.976255 8.578178 2.459204 5.387202 26 C 11.822128 10.030799 9.744972 3.743321 4.828804 27 C 13.061055 11.332284 10.977955 4.878898 3.508627 28 C 13.249952 11.687744 11.182075 5.072243 2.593385 29 C 12.226713 10.806259 10.190224 4.221121 3.506622 30 C 10.897304 9.434642 8.852036 2.837162 4.827937 31 C 14.611375 13.092730 12.550266 6.472166 1.159823 32 H 2.150522 2.099252 3.131579 8.594173 16.205702 33 H 2.149464 3.226438 2.128000 7.359018 14.543841 34 H 5.894004 4.286318 4.494222 4.146032 11.264752 35 H 7.569205 7.062026 6.653503 5.533698 11.018174 36 H 6.068678 4.905552 4.056676 2.560138 9.699225 37 H 10.031544 8.001007 8.051008 3.346771 7.734958 38 H 11.854212 9.940615 9.797369 4.102746 5.629404 39 H 13.964582 12.165522 11.880893 5.843154 3.492275 40 H 12.552320 11.284086 10.562205 4.849580 3.488871 41 H 10.129348 8.814610 8.124250 2.459858 5.643680 42 H 3.934261 3.309103 2.068963 4.955285 12.121891 43 H 4.151755 2.777652 2.083111 5.047583 12.330563 11 12 13 14 15 11 C 0.000000 12 C 2.092202 0.000000 13 C 3.481602 2.538613 0.000000 14 C 4.073505 3.612146 1.515922 0.000000 15 C 4.746961 4.155516 2.688555 1.559924 0.000000 16 C 5.153998 5.070571 3.901512 2.592563 1.482430 17 C 5.913825 5.778598 4.993004 3.823660 2.453948 18 C 6.499555 5.930850 5.306583 4.367387 2.819588 19 C 5.951699 5.008617 4.494470 3.869350 2.426109 20 C 4.986971 3.944665 3.168585 2.667532 1.471686 21 C 5.511490 4.811774 2.594446 1.470014 1.576898 22 C 6.624076 6.182997 3.869421 2.618437 2.687747 23 C 8.491255 8.398016 6.065855 4.791203 4.900385 24 C 8.806603 8.388766 6.018490 4.834098 4.750562 25 C 10.212357 9.664233 7.291793 6.185886 5.989180 26 C 11.286577 10.885590 8.484677 7.338130 7.201586 27 C 12.582300 12.078787 9.681672 8.584423 8.377889 28 C 12.908055 12.188509 9.845892 8.844419 8.529672 29 C 11.990167 11.119730 8.846886 7.923487 7.542471 30 C 10.624968 9.815469 7.522515 6.555870 6.214138 31 C 14.306141 13.525373 11.201322 10.236836 9.886752 32 H 1.080378 3.136403 4.463868 4.894789 5.530920 33 H 3.150282 1.079666 2.878654 4.053150 4.435326 34 H 5.195621 5.471592 4.173216 2.768597 2.220246 35 H 7.566083 6.982419 6.339123 5.363807 3.806344 36 H 5.988961 4.922454 2.750583 2.177452 2.208991 37 H 9.250704 9.312526 7.005123 5.730134 5.876650 38 H 11.204532 11.000215 8.601273 7.401493 7.370207 39 H 13.425370 13.016013 10.602666 9.480038 9.311325 40 H 12.426371 11.398574 9.217656 8.396770 7.943016 41 H 9.960925 9.006256 6.797503 5.924727 5.515627 42 H 4.147877 2.667382 1.085498 2.173993 2.891985 43 H 3.892106 3.180664 1.092274 2.117211 3.546853 16 17 18 19 20 16 C 0.000000 17 C 1.343224 0.000000 18 C 2.413397 1.450604 0.000000 19 C 2.756622 2.366985 1.344853 0.000000 20 C 2.436614 2.726954 2.352776 1.330105 0.000000 21 C 2.640250 3.731547 4.059288 3.633930 2.646966 22 C 3.122692 4.164594 4.681148 4.604723 3.883431 23 C 4.782734 5.644808 6.378749 6.663005 6.159239 24 C 4.878241 5.624625 6.054946 6.217623 5.789130 25 C 6.132821 6.707003 6.949869 7.133107 6.851784 26 C 7.189709 7.741289 8.095291 8.398152 8.146944 27 C 8.397597 8.848546 9.069654 9.369087 9.207386 28 C 8.691130 9.054006 9.052027 9.249681 9.162653 29 C 7.848614 8.195870 8.050943 8.124769 8.040000 30 C 6.542239 6.988589 6.939980 6.989655 6.806288 31 C 10.052811 10.345050 10.259962 10.460340 10.440908 32 H 5.708905 6.407263 7.120707 6.719163 5.849377 33 H 5.516124 6.124435 6.025299 4.931229 3.924364 34 H 1.081273 2.107326 3.397919 3.837477 3.423911 35 H 3.305781 2.189452 1.088003 2.159632 3.326653 36 H 3.479876 4.384980 4.375456 3.698759 2.721567 37 H 5.612226 6.422850 7.245076 7.631986 7.168856 38 H 7.228356 7.844285 8.381019 8.759372 8.454790 39 H 9.248657 9.694908 9.987547 10.351226 10.196105 40 H 8.348797 8.616189 8.293790 8.276815 8.259553 41 H 6.007730 6.439457 6.246102 6.150935 5.956090 42 H 4.295548 5.226050 5.241281 4.224135 2.926862 43 H 4.686812 5.879444 6.282929 5.518031 4.192763 21 22 23 24 25 21 C 0.000000 22 C 1.477151 0.000000 23 C 3.890984 2.425774 0.000000 24 C 3.615930 2.220146 1.365060 0.000000 25 C 4.865105 3.589029 2.538462 1.474683 0.000000 26 C 6.102931 4.727392 3.022483 2.507427 1.399660 27 C 7.283682 5.975927 4.404686 3.776700 2.419882 28 C 7.447959 6.307114 5.209553 4.268385 2.793817 29 C 6.480547 5.513973 4.953059 3.762622 2.420250 30 C 5.122137 4.130059 3.772539 2.484899 1.398797 31 C 8.823621 7.722995 6.619410 5.701938 4.227382 32 H 6.342408 7.341860 9.034044 9.474181 10.911112 33 H 5.022236 6.467074 8.792832 8.620038 9.800389 34 H 2.966049 3.098601 4.344136 4.738135 6.081632 35 H 4.883319 5.315245 6.773462 6.364046 7.077553 36 H 1.084452 2.123615 4.475866 3.904149 4.934665 37 H 4.932384 3.483739 1.079300 2.208722 2.943908 38 H 6.306347 4.852489 2.723338 2.736950 2.160748 39 H 8.228337 6.869318 5.062531 4.649628 3.401767 40 H 6.934310 6.145459 5.893848 4.629359 3.402307 41 H 4.461484 3.728690 4.039577 2.674974 2.143880 42 H 2.764179 4.154774 6.486975 6.211882 7.353519 43 H 3.046370 4.060250 6.030617 6.062740 7.326537 26 27 28 29 30 26 C 0.000000 27 C 1.383262 0.000000 28 C 2.405895 1.398579 0.000000 29 C 2.784323 2.422050 1.397530 0.000000 30 C 2.409584 2.783734 2.405476 1.384179 0.000000 31 C 3.716272 2.452019 1.433565 2.452061 3.716772 32 H 11.918327 13.243395 13.647986 12.788468 11.412325 33 H 11.083092 12.206693 12.194096 11.048657 9.799269 34 H 6.995985 8.275351 8.738953 8.035837 6.711107 35 H 8.162768 9.023668 8.934971 7.961743 6.976171 36 H 6.263280 7.322410 7.298557 6.202286 4.913979 37 H 2.910575 4.245688 5.286907 5.313772 4.315218 38 H 1.083345 2.128114 3.381364 3.867588 3.397864 39 H 2.143985 1.083509 2.155703 3.403796 3.867239 40 H 3.867965 3.403981 2.154697 1.083647 2.145360 41 H 3.387554 3.866040 3.389444 2.143088 1.082352 42 H 8.629586 9.737311 9.746537 8.644099 7.380090 43 H 8.445421 9.647031 9.871583 8.941357 7.633042 31 32 33 34 35 31 C 0.000000 32 H 15.060637 0.000000 33 H 13.482739 4.165773 0.000000 34 H 10.131081 5.613746 6.068752 0.000000 35 H 10.057928 8.159017 7.021528 4.190091 0.000000 36 H 8.612489 6.915875 4.904150 3.974901 5.129897 37 H 6.625870 9.712554 9.763394 5.046857 7.584163 38 H 4.578215 11.756940 11.298055 6.874947 8.503564 39 H 2.673762 14.043266 13.185190 9.046531 9.919494 40 H 2.674028 13.273753 11.227225 8.654537 8.146917 41 H 4.592380 10.800700 8.915383 6.322641 6.328760 42 H 11.048191 5.197608 2.574068 4.781376 6.218990 43 H 11.223848 4.795487 3.544066 4.776407 7.296267 36 37 38 39 40 36 H 0.000000 37 H 5.547091 0.000000 38 H 6.625202 2.243083 0.000000 39 H 8.324518 4.691729 2.450013 0.000000 40 H 6.512273 6.335214 4.951211 4.298968 0.000000 41 H 4.099232 4.789707 4.290403 4.949548 2.474255 42 H 2.503302 7.490633 8.877336 10.711545 8.892287 43 H 3.173311 6.907176 8.508262 10.527769 9.357123 41 42 43 41 H 0.000000 42 H 6.546745 0.000000 43 H 6.984708 1.774300 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186622 0.0636712 0.0614934 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.1766899005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.010221 0.012681 -0.007142 Rot= 1.000000 -0.000299 0.000122 0.000498 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3283 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1171 222. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11682638 A.U. after 11 cycles NFock= 11 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 -0.000084716 -0.000014227 -0.000390838 2 9 0.000469093 0.000240970 0.000196341 3 9 0.000464782 0.000537791 -0.000366537 4 8 0.000016629 0.000801630 0.001297091 5 1 0.000353962 -0.000568850 -0.001065389 6 7 -0.000244041 -0.000325242 0.000898529 7 7 0.000196388 0.000041029 -0.000436622 8 7 -0.000424221 0.000305180 0.001290611 9 7 -0.000290361 -0.000346414 -0.000194811 10 7 0.001414554 -0.002354114 -0.005199111 11 6 0.000080678 0.000430957 -0.000573630 12 6 0.000403116 -0.000323399 -0.000853695 13 6 0.000230610 -0.000285419 0.000102019 14 6 -0.000532749 -0.000600124 -0.000215560 15 6 -0.000554562 0.000668631 -0.000383535 16 6 0.000305877 -0.000409547 0.000137208 17 6 -0.000654267 0.000397095 -0.000222284 18 6 0.000357506 -0.001077943 -0.000049128 19 6 0.000188536 0.000864516 -0.000106777 20 6 -0.000923505 -0.000448790 0.000390504 21 6 0.000418023 -0.000194983 0.000157666 22 6 0.000016237 -0.000139445 0.000491400 23 6 0.000415327 0.000179020 -0.000139943 24 6 -0.000035748 0.000350157 0.000080651 25 6 0.000005236 -0.000023507 -0.000009265 26 6 0.000155656 0.000513034 -0.000035644 27 6 0.000273095 0.000278116 -0.000420417 28 6 -0.000152924 0.000029686 0.000384628 29 6 -0.000167219 -0.000641146 -0.000101388 30 6 -0.000015166 -0.000206384 -0.000038193 31 6 -0.001422245 0.002534471 0.005357308 32 1 -0.000006955 -0.000044389 -0.000155209 33 1 -0.000083241 0.000218806 -0.000092866 34 1 -0.000125778 -0.000049435 0.000091221 35 1 -0.000105229 0.000112736 -0.000039405 36 1 -0.000002531 0.000216764 0.000133416 37 1 -0.000069984 -0.000062800 0.000137713 38 1 -0.000023978 -0.000228010 -0.000147890 39 1 -0.000068781 0.000061065 0.000207043 40 1 -0.000042183 0.000092758 0.000164124 41 1 0.000058872 -0.000054949 -0.000226566 42 1 -0.000095327 -0.000127797 -0.000058928 43 1 0.000301531 -0.000347498 0.000006161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357308 RMS 0.000837246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005878628 RMS 0.000447473 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= -6.76D-05 DEPred=-9.65D-05 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 2.5227D-01 2.5890D-01 Trust test= 7.01D-01 RLast= 8.63D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00668 0.01018 0.01059 0.01103 0.01184 Eigenvalues --- 0.01440 0.01586 0.01614 0.01633 0.01643 Eigenvalues --- 0.01734 0.01765 0.01803 0.01880 0.01998 Eigenvalues --- 0.02051 0.02116 0.02119 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02230 0.02235 Eigenvalues --- 0.02240 0.02260 0.02305 0.02397 0.02465 Eigenvalues --- 0.02515 0.02528 0.02571 0.02597 0.02721 Eigenvalues --- 0.02745 0.02928 0.04567 0.05069 0.05460 Eigenvalues --- 0.06496 0.09159 0.09235 0.11426 0.12722 Eigenvalues --- 0.13076 0.15761 0.15923 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16087 Eigenvalues --- 0.16166 0.17373 0.18081 0.20445 0.20687 Eigenvalues --- 0.22013 0.22407 0.23027 0.23132 0.23319 Eigenvalues --- 0.23494 0.23810 0.24237 0.24391 0.24549 Eigenvalues --- 0.24631 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25558 0.29193 0.30274 0.30424 0.30801 Eigenvalues --- 0.32200 0.33286 0.33348 0.34468 0.34880 Eigenvalues --- 0.35005 0.35219 0.35262 0.35366 0.35400 Eigenvalues --- 0.35454 0.35474 0.35631 0.35697 0.35809 Eigenvalues --- 0.35898 0.35988 0.36048 0.37089 0.40349 Eigenvalues --- 0.41143 0.42130 0.42746 0.45996 0.46120 Eigenvalues --- 0.47033 0.47888 0.48093 0.48476 0.48729 Eigenvalues --- 0.49867 0.51139 0.51680 0.52206 0.54147 Eigenvalues --- 0.55059 0.55268 0.57059 0.58600 0.60005 Eigenvalues --- 0.62245 0.64953 1.65191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.49481275D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97731 0.35237 -0.32968 Iteration 1 RMS(Cart)= 0.01091753 RMS(Int)= 0.00003946 Iteration 2 RMS(Cart)= 0.00007259 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29602 -0.00009 -0.00008 -0.00014 -0.00022 3.29581 R2 3.24071 0.00021 -0.00028 0.00053 0.00025 3.24096 R3 2.54119 -0.00056 0.00079 -0.00087 -0.00008 2.54112 R4 2.55584 0.00067 -0.00064 0.00087 0.00023 2.55607 R5 1.85222 0.00123 -0.00043 0.00137 0.00094 1.85315 R6 2.60920 -0.00036 -0.00020 -0.00031 -0.00051 2.60868 R7 2.55898 -0.00065 0.00018 -0.00071 -0.00053 2.55845 R8 2.49746 -0.00053 0.00057 -0.00089 -0.00032 2.49714 R9 2.55987 0.00039 -0.00049 0.00049 -0.00001 2.55987 R10 2.49249 0.00026 -0.00000 0.00023 0.00022 2.49271 R11 2.53083 0.00050 -0.00051 0.00079 0.00028 2.53111 R12 2.74818 -0.00012 0.00068 -0.00083 -0.00015 2.74803 R13 2.45559 -0.00036 0.00028 -0.00043 -0.00016 2.45543 R14 2.60417 -0.00048 0.00007 -0.00071 -0.00064 2.60353 R15 2.19175 -0.00588 0.00129 -0.00320 -0.00191 2.18984 R16 2.04162 0.00014 -0.00014 0.00027 0.00013 2.04175 R17 2.04027 0.00014 -0.00007 0.00022 0.00014 2.04042 R18 2.86468 0.00021 -0.00002 0.00018 0.00016 2.86484 R19 2.05129 -0.00016 0.00004 -0.00021 -0.00017 2.05112 R20 2.06410 0.00041 -0.00023 0.00079 0.00056 2.06466 R21 2.94783 0.00066 0.00042 0.00200 0.00242 2.95024 R22 2.77792 0.00010 -0.00053 0.00021 -0.00032 2.77760 R23 2.80139 -0.00003 -0.00073 0.00032 -0.00042 2.80097 R24 2.78108 0.00046 -0.00145 0.00156 0.00011 2.78119 R25 2.97990 0.00030 0.00063 0.00040 0.00103 2.98094 R26 2.53833 0.00016 -0.00006 0.00016 0.00010 2.53843 R27 2.04331 0.00008 -0.00011 0.00018 0.00007 2.04338 R28 2.74124 -0.00048 -0.00044 -0.00067 -0.00112 2.74013 R29 2.54140 0.00004 0.00099 -0.00039 0.00060 2.54201 R30 2.05603 0.00014 -0.00007 0.00025 0.00018 2.05621 R31 2.51353 0.00002 0.00107 -0.00040 0.00067 2.51421 R32 2.79141 -0.00003 -0.00006 -0.00002 -0.00008 2.79134 R33 2.04932 0.00021 -0.00014 0.00040 0.00026 2.04958 R34 2.57959 0.00004 0.00006 0.00005 0.00011 2.57970 R35 2.03958 0.00014 -0.00014 0.00028 0.00014 2.03972 R36 2.78675 -0.00006 0.00011 -0.00013 -0.00003 2.78672 R37 2.64497 -0.00029 0.00018 -0.00045 -0.00027 2.64470 R38 2.64334 -0.00035 0.00003 -0.00053 -0.00050 2.64285 R39 2.61399 0.00016 0.00003 0.00023 0.00026 2.61425 R40 2.04723 0.00025 -0.00023 0.00052 0.00028 2.04751 R41 2.64293 -0.00022 0.00007 -0.00035 -0.00028 2.64265 R42 2.04753 0.00014 -0.00014 0.00028 0.00014 2.04767 R43 2.64095 -0.00017 0.00006 -0.00025 -0.00019 2.64076 R44 2.70905 0.00021 -0.00016 0.00038 0.00022 2.70927 R45 2.61572 0.00023 0.00004 0.00032 0.00036 2.61608 R46 2.04780 0.00011 -0.00015 0.00024 0.00009 2.04789 R47 2.04535 0.00015 -0.00009 0.00030 0.00021 2.04556 A1 1.55430 -0.00032 0.00007 -0.00076 -0.00070 1.55360 A2 1.86940 0.00042 -0.00024 0.00112 0.00088 1.87028 A3 1.79533 0.00044 -0.00097 0.00081 -0.00015 1.79518 A4 1.79532 0.00024 -0.00030 0.00036 0.00006 1.79538 A5 1.90856 -0.00059 0.00019 -0.00069 -0.00049 1.90806 A6 2.09471 0.00086 0.00110 -0.00010 0.00100 2.09571 A7 2.27977 -0.00026 -0.00130 0.00081 -0.00049 2.27927 A8 1.95471 0.00018 -0.00027 0.00036 0.00008 1.95479 A9 1.99903 -0.00022 0.00063 -0.00046 0.00017 1.99920 A10 2.15910 0.00003 -0.00020 -0.00013 -0.00033 2.15877 A11 2.12505 0.00019 -0.00043 0.00059 0.00017 2.12522 A12 1.92649 0.00014 0.00044 -0.00002 0.00042 1.92691 A13 2.21239 -0.00018 -0.00012 -0.00057 -0.00070 2.21169 A14 2.14431 0.00004 -0.00032 0.00060 0.00028 2.14459 A15 1.93299 0.00047 0.00115 -0.00047 0.00069 1.93368 A16 1.88887 -0.00038 -0.00190 0.00088 -0.00102 1.88785 A17 1.90143 -0.00001 0.00180 -0.00172 0.00008 1.90151 A18 1.96037 -0.00016 -0.00132 0.00080 -0.00052 1.95985 A19 1.87486 -0.00001 0.00074 -0.00013 0.00061 1.87547 A20 1.90453 0.00010 -0.00037 0.00056 0.00019 1.90471 A21 1.97322 -0.00013 0.00189 -0.00242 -0.00054 1.97268 A22 2.00738 -0.00000 0.00038 0.00017 0.00054 2.00792 A23 2.00333 0.00012 -0.00028 0.00010 -0.00019 2.00314 A24 2.12699 0.00026 -0.00261 0.00422 0.00161 2.12860 A25 2.10577 -0.00014 -0.00061 -0.00053 -0.00115 2.10462 A26 2.03979 -0.00030 0.00087 -0.00225 -0.00137 2.03842 A27 2.15087 0.00040 -0.00218 0.00434 0.00216 2.15303 A28 1.93976 -0.00003 0.00043 0.00012 0.00055 1.94031 A29 2.08186 -0.00007 -0.00011 -0.00062 -0.00073 2.08113 A30 2.10269 0.00009 0.00090 -0.00145 -0.00055 2.10214 A31 2.10276 -0.00014 -0.00056 0.00016 -0.00041 2.10235 A32 2.07999 0.00015 0.00023 0.00026 0.00049 2.08048 A33 2.10038 -0.00001 0.00033 -0.00043 -0.00009 2.10029 A34 2.10927 0.00003 -0.00046 0.00005 -0.00041 2.10886 A35 2.07353 -0.00009 0.00000 -0.00043 -0.00043 2.07311 A36 2.08479 0.00005 0.00058 -0.00001 0.00056 2.08535 A37 2.01870 0.00047 0.00100 0.00101 0.00201 2.02071 A38 2.06805 -0.00021 -0.00027 -0.00053 -0.00080 2.06725 A39 2.17879 -0.00025 -0.00039 -0.00069 -0.00108 2.17771 A40 2.14984 -0.00049 -0.00228 -0.00012 -0.00241 2.14744 A41 2.05843 0.00045 -0.00147 0.00204 0.00058 2.05901 A42 2.12229 -0.00065 -0.00003 -0.00193 -0.00196 2.12033 A43 2.09247 0.00020 0.00141 0.00028 0.00168 2.09415 A44 2.18795 -0.00029 -0.00005 0.00033 0.00028 2.18823 A45 2.02690 0.00030 -0.00037 0.00094 0.00057 2.02748 A46 2.15140 -0.00019 -0.00031 -0.00032 -0.00063 2.15077 A47 1.93460 0.00011 -0.00048 -0.00034 -0.00082 1.93378 A48 1.93852 -0.00003 0.00066 -0.00081 -0.00015 1.93836 A49 1.98826 0.00019 0.00005 0.00050 0.00055 1.98881 A50 2.19546 0.00012 -0.00029 0.00046 0.00016 2.19563 A51 2.09919 -0.00031 0.00021 -0.00089 -0.00068 2.09851 A52 1.93335 0.00016 -0.00004 0.00065 0.00061 1.93396 A53 2.10017 0.00001 -0.00047 0.00015 -0.00032 2.09985 A54 2.24965 -0.00017 0.00050 -0.00077 -0.00028 2.24937 A55 1.99405 -0.00021 0.00015 -0.00063 -0.00049 1.99356 A56 2.07791 -0.00013 0.00014 -0.00038 -0.00024 2.07767 A57 2.21122 0.00034 -0.00028 0.00102 0.00074 2.21195 A58 2.11959 0.00028 -0.00025 0.00083 0.00058 2.12017 A59 2.08898 -0.00013 0.00013 -0.00036 -0.00023 2.08875 A60 2.07462 -0.00015 0.00013 -0.00047 -0.00035 2.07427 A61 2.10855 0.00010 -0.00009 0.00030 0.00021 2.10876 A62 2.10196 -0.00016 0.00026 -0.00063 -0.00037 2.10160 A63 2.07267 0.00005 -0.00018 0.00033 0.00015 2.07282 A64 2.08971 0.00020 -0.00025 0.00062 0.00037 2.09008 A65 2.09844 0.00008 -0.00022 0.00055 0.00033 2.09877 A66 2.09503 -0.00029 0.00047 -0.00117 -0.00069 2.09434 A67 2.09518 -0.00044 0.00052 -0.00132 -0.00080 2.09438 A68 2.09333 0.00024 -0.00016 0.00059 0.00043 2.09376 A69 2.09467 0.00020 -0.00036 0.00073 0.00037 2.09504 A70 2.08928 0.00030 -0.00044 0.00100 0.00056 2.08984 A71 2.09474 -0.00031 0.00053 -0.00123 -0.00070 2.09404 A72 2.09916 0.00001 -0.00009 0.00023 0.00014 2.09930 A73 2.10902 -0.00002 0.00013 -0.00012 0.00001 2.10903 A74 2.07698 -0.00018 0.00037 -0.00085 -0.00048 2.07650 A75 2.09718 0.00020 -0.00050 0.00097 0.00047 2.09765 A76 3.14459 -0.00027 -0.00189 -0.00371 -0.00561 3.13898 A77 3.14168 0.00001 0.00048 -0.00054 -0.00006 3.14162 D1 0.01325 -0.00014 0.00268 -0.00665 -0.00397 0.00928 D2 3.12963 -0.00008 0.00100 -0.00319 -0.00218 3.12745 D3 -0.01236 0.00013 -0.00251 0.00654 0.00403 -0.00833 D4 3.13556 0.00004 -0.00092 0.00238 0.00146 3.13702 D5 -0.80561 -0.00010 0.00038 -0.00324 -0.00286 -0.80847 D6 1.74753 0.00018 -0.00106 0.00116 0.00010 1.74762 D7 2.96805 0.00016 -0.00073 0.00086 0.00013 2.96818 D8 -0.00815 -0.00003 0.00038 -0.00116 -0.00078 -0.00893 D9 3.13331 0.00002 -0.00067 0.00107 0.00040 3.13371 D10 0.00875 -0.00002 0.00082 -0.00129 -0.00046 0.00829 D11 -3.13543 0.00013 -0.00180 0.00367 0.00187 -3.13356 D12 0.00161 -0.00008 0.00181 -0.00364 -0.00184 -0.00023 D13 3.12661 -0.00007 0.00093 -0.00213 -0.00120 3.12541 D14 0.00416 0.00007 -0.00136 0.00299 0.00163 0.00580 D15 -3.13730 0.00002 -0.00033 0.00081 0.00048 -3.13682 D16 -0.00687 0.00007 -0.00172 0.00323 0.00150 -0.00537 D17 3.13719 -0.00007 0.00078 -0.00150 -0.00072 3.13647 D18 -3.12954 0.00004 -0.00075 0.00151 0.00076 -3.12878 D19 0.01452 -0.00010 0.00175 -0.00321 -0.00146 0.01306 D20 -0.87291 -0.00012 0.00021 0.00290 0.00311 -0.86980 D21 -3.02888 0.00003 0.00238 0.00161 0.00400 -3.02488 D22 1.18556 0.00013 0.00289 0.00141 0.00431 1.18986 D23 2.24807 -0.00011 -0.00087 0.00477 0.00390 2.25197 D24 0.09209 0.00005 0.00131 0.00348 0.00479 0.09688 D25 -1.97666 0.00015 0.00182 0.00328 0.00510 -1.97156 D26 -0.01024 0.00010 -0.00207 0.00480 0.00274 -0.00750 D27 -3.12815 0.00004 -0.00048 0.00152 0.00105 -3.12710 D28 0.00036 0.00001 0.00006 0.00043 0.00049 0.00085 D29 -3.13894 -0.00002 0.00071 -0.00141 -0.00070 -3.13964 D30 1.12941 0.00050 0.00871 0.00361 0.01232 1.14173 D31 -1.37829 0.00031 0.00898 0.00063 0.00961 -1.36869 D32 -2.68543 0.00033 0.01010 -0.00058 0.00953 -2.67589 D33 -3.03954 0.00023 0.00618 0.00496 0.01114 -3.02840 D34 0.73595 0.00004 0.00645 0.00198 0.00842 0.74438 D35 -0.57118 0.00006 0.00757 0.00078 0.00835 -0.56283 D36 -0.94519 0.00025 0.00543 0.00604 0.01146 -0.93373 D37 2.83030 0.00007 0.00569 0.00306 0.00875 2.83904 D38 1.52316 0.00008 0.00682 0.00186 0.00867 1.53183 D39 -0.04158 0.00008 0.00033 -0.00041 -0.00008 -0.04166 D40 -2.56579 -0.00003 0.00169 -0.00433 -0.00264 -2.56843 D41 2.45479 0.00024 0.00052 0.00181 0.00233 2.45712 D42 -0.06942 0.00013 0.00188 -0.00211 -0.00022 -0.06965 D43 0.10008 0.00001 -0.00096 -0.00018 -0.00114 0.09894 D44 2.66658 -0.00000 -0.00028 0.00053 0.00024 2.66683 D45 -2.35750 0.00028 -0.00315 0.00497 0.00183 -2.35567 D46 0.20900 0.00027 -0.00247 0.00568 0.00321 0.21221 D47 -2.88239 -0.00015 0.00194 -0.00151 0.00044 -2.88196 D48 0.27117 -0.00011 0.00177 -0.00051 0.00126 0.27243 D49 -0.28665 0.00011 -0.00019 0.00354 0.00335 -0.28330 D50 2.86692 0.00015 -0.00036 0.00454 0.00417 2.87109 D51 2.28188 0.00014 0.00211 -0.00008 0.00204 2.28392 D52 -0.84774 0.00018 0.00193 0.00092 0.00285 -0.84488 D53 0.08251 0.00000 -0.00030 -0.00240 -0.00270 0.07982 D54 3.07511 -0.00003 -0.00097 0.00034 -0.00062 3.07448 D55 -2.47233 -0.00001 0.00079 -0.00528 -0.00449 -2.47682 D56 0.52026 -0.00004 0.00012 -0.00254 -0.00241 0.51785 D57 1.25011 0.00002 -0.00115 -0.00194 -0.00309 1.24702 D58 -2.04048 -0.00001 -0.00183 0.00080 -0.00102 -2.04150 D59 -0.19718 -0.00019 0.00093 -0.00347 -0.00255 -0.19973 D60 -2.55725 -0.00006 0.00083 -0.00127 -0.00045 -2.55770 D61 2.31733 -0.00020 0.00324 -0.00688 -0.00364 2.31369 D62 -0.04274 -0.00007 0.00314 -0.00468 -0.00154 -0.04427 D63 3.13468 0.00007 0.00030 0.00066 0.00095 3.13563 D64 -0.19795 0.00002 0.00101 -0.00175 -0.00075 -0.19870 D65 -0.01902 0.00003 0.00047 -0.00035 0.00012 -0.01890 D66 2.93153 -0.00002 0.00118 -0.00276 -0.00157 2.92995 D67 -2.83210 0.00000 -0.00055 -0.00320 -0.00375 -2.83585 D68 0.50041 -0.00005 -0.00228 -0.00204 -0.00432 0.49609 D69 0.49662 0.00004 -0.00119 -0.00089 -0.00209 0.49452 D70 -2.45406 -0.00002 -0.00292 0.00026 -0.00266 -2.45672 D71 -0.26740 0.00004 0.00096 0.00204 0.00299 -0.26441 D72 2.66958 0.00011 0.00284 0.00084 0.00367 2.67325 D73 2.73505 0.00003 -0.00114 0.00291 0.00177 2.73682 D74 -0.25195 -0.00004 -0.00032 -0.00029 -0.00061 -0.25256 D75 -0.12198 0.00004 0.00292 -0.00015 0.00277 -0.11921 D76 2.99292 0.00010 0.00114 0.00354 0.00468 2.99760 D77 1.21173 0.00003 0.00288 0.00073 0.00362 1.21535 D78 -1.95654 0.00009 0.00110 0.00442 0.00552 -1.95102 D79 -2.71287 -0.00005 0.00255 -0.00129 0.00125 -2.71162 D80 0.40203 0.00002 0.00077 0.00239 0.00316 0.40520 D81 0.00962 -0.00011 0.00196 -0.00543 -0.00347 0.00615 D82 -3.13447 -0.00008 0.00126 -0.00343 -0.00218 -3.13664 D83 -3.13899 -0.00001 0.00020 -0.00081 -0.00061 -3.13961 D84 0.00010 0.00002 -0.00051 0.00119 0.00068 0.00078 D85 -3.10396 -0.00001 -0.00124 0.00022 -0.00102 -3.10498 D86 0.03763 -0.00001 -0.00126 0.00022 -0.00104 0.03660 D87 0.04024 -0.00004 -0.00051 -0.00186 -0.00237 0.03787 D88 -3.10135 -0.00004 -0.00052 -0.00186 -0.00238 -3.10374 D89 -3.13934 -0.00001 -0.00000 -0.00017 -0.00017 -3.13951 D90 0.00462 -0.00000 -0.00007 -0.00010 -0.00017 0.00445 D91 0.00225 -0.00001 0.00001 -0.00017 -0.00015 0.00210 D92 -3.13697 -0.00001 -0.00006 -0.00010 -0.00016 -3.13713 D93 3.14009 0.00000 -0.00001 0.00013 0.00012 3.14021 D94 -0.00158 0.00001 -0.00006 0.00033 0.00027 -0.00131 D95 -0.00151 0.00000 -0.00003 0.00013 0.00010 -0.00140 D96 3.14001 0.00001 -0.00007 0.00033 0.00025 3.14027 D97 -0.00139 0.00000 0.00002 0.00006 0.00008 -0.00131 D98 3.14158 0.00000 -0.00003 0.00009 0.00006 -3.14154 D99 3.13787 0.00000 0.00009 -0.00000 0.00009 3.13796 D100 -0.00234 0.00000 0.00005 0.00002 0.00006 -0.00228 D101 -0.00024 0.00000 -0.00003 0.00008 0.00004 -0.00020 D102 -3.14106 0.00000 -0.00008 0.00009 0.00001 -3.14105 D103 3.13997 0.00000 0.00001 0.00006 0.00006 3.14004 D104 -0.00085 0.00000 -0.00004 0.00007 0.00003 -0.00082 D105 0.00098 -0.00000 0.00002 -0.00011 -0.00009 0.00089 D106 -3.14106 -0.00000 0.00007 -0.00018 -0.00011 -3.14117 D107 -3.14139 -0.00000 0.00007 -0.00012 -0.00006 -3.14145 D108 -0.00024 -0.00000 0.00011 -0.00019 -0.00008 -0.00032 D109 -0.00009 0.00000 0.00001 0.00001 0.00002 -0.00007 D110 3.14158 -0.00001 0.00006 -0.00019 -0.00014 3.14144 D111 -3.14124 0.00000 -0.00004 0.00007 0.00004 -3.14120 D112 0.00043 -0.00000 0.00001 -0.00013 -0.00012 0.00031 Item Value Threshold Converged? Maximum Force 0.005879 0.000002 NO RMS Force 0.000447 0.000001 NO Maximum Displacement 0.071015 0.000006 NO RMS Displacement 0.010917 0.000004 NO Predicted change in Energy=-3.241019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679588 5.299781 7.291289 2 9 0 -1.143451 7.899832 3.770797 3 9 0 3.809426 9.715163 3.891466 4 8 0 3.131456 5.684500 4.876773 5 1 0 3.384227 5.427233 3.964859 6 7 0 5.370739 7.367686 0.981385 7 7 0 4.529452 5.980193 2.538254 8 7 0 5.014692 7.102744 3.120856 9 7 0 2.006391 7.554412 8.465947 10 7 0 -0.408178 9.350203 15.459436 11 6 0 4.762667 6.189863 1.256989 12 6 0 5.506370 7.915254 2.176355 13 6 0 4.926344 7.272167 4.562441 14 6 0 3.517634 6.998320 5.051135 15 6 0 2.372530 8.049049 4.902630 16 6 0 1.031893 7.529761 4.542105 17 6 0 0.073252 8.363760 4.106391 18 6 0 0.266584 9.796117 4.222650 19 6 0 1.543513 10.218221 4.194915 20 6 0 2.580972 9.402481 4.363366 21 6 0 3.016432 7.629623 6.280237 22 6 0 2.264158 6.941936 7.349361 23 6 0 1.048146 5.499939 8.873247 24 6 0 1.314641 6.752208 9.346904 25 6 0 0.938729 7.294972 10.665520 26 6 0 0.274044 6.511477 11.615771 27 6 0 -0.074433 7.035256 12.847851 28 6 0 0.241136 8.363288 13.151751 29 6 0 0.906262 9.155909 12.212512 30 6 0 1.249274 8.621240 10.982494 31 6 0 -0.117280 8.910537 14.427486 32 1 0 4.484678 5.467998 0.502668 33 1 0 5.944851 8.876240 2.400146 34 1 0 0.830416 6.472409 4.645305 35 1 0 -0.585022 10.413035 4.502174 36 1 0 3.619770 8.435186 6.684454 37 1 0 0.525620 4.689282 9.357860 38 1 0 0.024786 5.479672 11.398491 39 1 0 -0.588895 6.420256 13.576724 40 1 0 1.151004 10.184893 12.448495 41 1 0 1.764461 9.228736 10.249515 42 1 0 5.258772 8.276259 4.806162 43 1 0 5.587352 6.548906 5.045835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208040 0.000000 3 F 5.965786 5.276455 0.000000 4 O 2.843557 4.940214 4.204369 0.000000 5 H 3.739943 5.162487 4.309585 0.980646 0.000000 6 N 7.597086 7.106242 4.051779 4.798078 4.075869 7 N 5.583550 6.114410 4.037278 2.740529 1.911154 8 N 5.636143 6.243437 2.978462 2.939598 2.485577 9 N 2.563198 5.664385 5.370815 4.200537 5.165570 10 N 9.353252 11.801207 12.318252 11.745601 12.723888 11 C 6.834500 6.642699 4.502985 4.002384 3.132772 12 C 6.902717 6.838319 3.010132 4.231871 3.727262 13 C 4.677429 6.153298 2.768744 2.416839 2.477702 14 C 3.358830 4.917083 2.968369 1.380456 1.914708 15 C 3.707336 3.696679 2.421375 2.483492 2.962578 16 C 3.598656 2.337519 3.593606 2.815165 3.207384 17 C 4.702325 1.344701 3.978879 4.138180 4.427841 18 C 5.624070 2.405883 3.559208 5.053787 5.373388 19 C 5.813527 3.574155 2.340836 4.851919 5.137579 20 C 5.120290 4.059609 1.352612 3.793416 4.075123 21 C 2.870112 4.865689 3.268722 2.401343 3.216639 22 C 1.744066 5.033437 4.694218 2.906380 3.873465 23 C 1.715043 6.049593 7.085966 4.510659 5.436435 24 C 2.543282 6.200986 6.690655 4.941952 5.916515 25 C 3.989373 7.227623 7.745065 6.396191 7.373450 26 C 4.705838 8.091999 9.078955 7.366328 8.329782 27 C 6.079790 9.180588 10.123394 8.697146 9.667244 28 C 6.767513 9.493902 10.015645 9.165430 10.143885 29 C 6.299698 8.777335 8.830682 8.415179 9.384408 30 C 4.984201 7.632440 7.617987 7.031847 8.000431 31 C 8.197048 10.753584 11.272718 10.591398 11.569810 32 H 7.347257 6.947684 5.475246 4.583762 3.633101 33 H 7.409913 7.285334 2.736396 4.923015 4.571737 34 H 3.016186 2.588137 4.467463 2.443187 2.842067 35 H 6.249239 2.676368 4.491232 6.025909 6.395457 36 H 3.736752 5.609303 3.078165 3.327527 4.061952 37 H 2.444395 6.656478 8.119380 5.278350 6.148224 38 H 4.431686 8.087254 9.413730 7.226767 8.157664 39 H 6.775557 9.932415 11.135792 9.490600 10.447953 40 H 7.123237 9.262207 8.972770 9.028106 9.979714 41 H 4.918841 7.224662 6.696513 6.580018 7.521434 42 H 5.276916 6.496317 2.237792 3.353756 3.512643 43 H 4.676858 6.982438 3.810351 2.609062 2.698225 6 7 8 9 10 6 N 0.000000 7 N 2.248719 0.000000 8 N 2.185017 1.354623 0.000000 9 N 8.208067 6.631858 6.150112 0.000000 10 N 15.714332 14.237068 13.663790 7.613403 0.000000 11 C 1.353874 1.319087 2.090662 7.837610 15.441337 12 C 1.321431 2.197680 1.339403 7.206874 14.610996 13 C 3.609788 2.433938 1.454193 4.882944 12.309340 14 C 4.487014 2.893947 2.445008 3.775452 11.369964 15 C 4.982939 3.810873 3.324340 3.616068 10.994157 16 C 5.615210 4.318506 4.250292 4.043115 11.161358 17 C 6.230666 5.291329 5.194157 4.837126 11.405984 18 C 6.515786 5.964101 5.568908 5.104678 11.265856 19 C 5.753259 5.442540 4.786323 5.054883 11.465251 20 C 4.833321 4.340468 3.571501 4.536151 11.491759 21 C 5.804240 4.360308 3.775226 2.408977 9.947163 22 C 7.098114 5.404004 5.046935 1.299359 8.872116 23 C 9.189927 7.244465 7.168854 2.303256 7.766808 24 C 9.317330 7.568932 7.250995 1.377728 6.861540 25 C 10.650374 8.981892 8.577434 2.458726 5.387000 26 C 11.823686 10.039526 9.746123 3.743011 4.826754 27 C 13.060376 11.340049 10.978077 4.878569 3.505816 28 C 13.244691 11.692524 11.180101 5.072195 2.592493 29 C 12.217508 10.807587 10.185916 4.220406 3.508279 30 C 10.889446 9.436095 8.848138 2.836257 4.829239 31 C 14.604669 13.097056 12.547714 6.472171 1.158814 32 H 2.150137 2.099514 3.131807 8.597025 16.208530 33 H 2.149005 3.226378 2.128358 7.352050 14.530336 34 H 5.902572 4.285418 4.497714 4.141371 11.258830 35 H 7.559180 7.047334 6.650028 5.531603 11.010108 36 H 6.060565 4.903620 4.052214 2.559779 9.698553 37 H 10.040635 8.012749 8.054612 3.346216 7.734688 38 H 11.860013 9.952203 9.800652 4.102575 5.626699 39 H 13.966295 12.175342 11.882388 5.843103 3.487385 40 H 12.539435 11.283009 10.556163 4.848897 3.491923 41 H 10.117657 8.812591 8.117981 2.458253 5.646095 42 H 3.932805 3.308660 2.068083 4.949048 12.114451 43 H 4.151755 2.780387 2.083319 5.052870 12.338425 11 12 13 14 15 11 C 0.000000 12 C 2.091722 0.000000 13 C 3.481980 2.538385 0.000000 14 C 4.074218 3.613890 1.516007 0.000000 15 C 4.739201 4.155891 2.690955 1.561202 0.000000 16 C 5.148397 5.076054 3.903013 2.592383 1.482209 17 C 5.902163 5.783162 4.995203 3.823707 2.453511 18 C 6.481896 5.931300 5.310286 4.368453 2.819508 19 C 5.934815 5.008241 4.500872 3.872729 2.427640 20 C 4.972956 3.943706 3.174687 2.670272 1.471744 21 C 5.509561 4.808661 2.593523 1.469843 1.577444 22 C 6.627606 6.182174 3.868231 2.618439 2.687738 23 C 8.501826 8.399873 6.063353 4.790830 4.900791 24 C 8.812028 8.386897 6.017128 4.833982 4.748947 25 C 10.215881 9.659918 7.290347 6.185472 5.986260 26 C 11.294049 10.883492 8.483631 7.338415 7.199586 27 C 12.588102 12.074791 9.680491 8.584468 8.375078 28 C 12.909430 12.181245 9.844692 8.844125 8.525818 29 C 11.987192 11.109665 8.844949 7.922107 7.537205 30 C 10.622663 9.806598 7.520500 6.554414 6.209174 31 C 14.306570 13.516887 11.200067 10.236461 9.882519 32 H 1.080447 3.135943 4.464510 4.895468 5.521110 33 H 3.149761 1.079743 2.878529 4.055331 4.439386 34 H 5.198376 5.481063 4.174099 2.768108 2.220389 35 H 7.547462 6.982364 6.343803 5.365951 3.807349 36 H 5.983734 4.914524 2.750034 2.177785 2.208983 37 H 9.264363 9.316049 7.002407 5.729894 5.877770 38 H 11.216147 11.001256 8.600575 7.402379 7.369520 39 H 13.433844 13.013673 10.601929 9.480686 9.309291 40 H 12.419911 11.385839 9.215585 8.395006 7.936878 41 H 9.954372 8.994611 6.794739 5.922122 5.509137 42 H 4.146782 2.665992 1.085408 2.173638 2.896778 43 H 3.894146 3.179211 1.092570 2.117955 3.550496 16 17 18 19 20 16 C 0.000000 17 C 1.343278 0.000000 18 C 2.413321 1.450014 0.000000 19 C 2.758644 2.368233 1.345172 0.000000 20 C 2.436939 2.726469 2.351837 1.330461 0.000000 21 C 2.639975 3.731872 4.060667 3.635779 2.647082 22 C 3.121650 4.163953 4.681129 4.604769 3.882115 23 C 4.783223 5.645777 6.379344 6.662909 6.157793 24 C 4.875513 5.621488 6.051594 6.213583 5.784738 25 C 6.128622 6.701755 6.943923 7.125999 6.845122 26 C 7.186653 7.737057 8.089942 8.391698 8.141081 27 C 8.393682 8.843068 9.062711 9.360679 9.200077 28 C 8.685969 9.046917 9.043367 9.239148 9.153712 29 C 7.841893 8.187222 8.040955 8.112734 8.029604 30 C 6.535838 6.980695 6.931198 6.979122 6.796808 31 C 10.047282 10.337324 10.250379 10.448625 10.431159 32 H 5.699968 6.390065 7.096702 6.696847 5.831744 33 H 5.526134 6.135926 6.034104 4.939017 3.930248 34 H 1.081312 2.107353 3.397585 3.839592 3.424801 35 H 3.305946 2.188492 1.088097 2.159403 3.326260 36 H 3.479448 4.385122 4.376810 3.699711 2.720701 37 H 5.613922 6.425290 7.246878 7.632907 7.168241 38 H 7.226836 7.841877 8.377521 8.755106 8.450769 39 H 9.245663 9.690348 9.981331 10.343598 10.189586 40 H 8.341158 8.606321 8.282383 8.262974 8.247805 41 H 5.999808 6.430112 6.236077 6.138898 5.945050 42 H 4.300406 5.233254 5.250942 4.236506 2.938547 43 H 4.687006 5.880608 6.287494 5.526352 4.200831 21 22 23 24 25 21 C 0.000000 22 C 1.477111 0.000000 23 C 3.890168 2.424926 0.000000 24 C 3.615300 2.219855 1.365118 0.000000 25 C 4.864108 3.588635 2.538968 1.474670 0.000000 26 C 6.102366 4.727378 3.023886 2.507699 1.399517 27 C 7.282875 5.975877 4.406230 3.777072 2.420025 28 C 7.447029 6.307185 5.211106 4.269057 2.794509 29 C 6.478754 5.513238 4.953478 3.762481 2.420191 30 C 5.120290 4.129129 3.772518 2.484493 1.398534 31 C 8.822616 7.723114 6.621176 5.702727 4.228190 32 H 6.341030 7.347135 9.048610 9.482554 10.917652 33 H 5.018446 6.464036 8.790800 8.614395 9.791735 34 H 2.964930 3.096448 4.343800 4.734744 6.077115 35 H 4.886651 5.317220 6.775841 6.362529 7.073256 36 H 1.084591 2.123577 4.474341 3.903161 4.933249 37 H 4.931685 3.482963 1.079374 2.208696 2.944530 38 H 6.306248 4.852676 2.724800 2.737168 2.160522 39 H 8.227981 6.869651 5.064542 4.650271 3.402039 40 H 6.932289 6.144677 5.894215 4.629252 3.402309 41 H 4.458673 3.726935 4.038706 2.673993 2.143440 42 H 2.760276 4.149216 6.479082 6.204614 7.345595 43 H 3.049808 4.062551 6.029412 6.066019 7.331246 26 27 28 29 30 26 C 0.000000 27 C 1.383402 0.000000 28 C 2.406142 1.398431 0.000000 29 C 2.783670 2.421279 1.397430 0.000000 30 C 2.408986 2.783362 2.405942 1.384368 0.000000 31 C 3.716768 2.452297 1.433682 2.452337 3.717409 32 H 11.929767 13.253125 13.652459 12.787736 11.412165 33 H 11.076006 12.197358 12.181645 11.033953 9.786223 34 H 6.992745 8.271476 8.733974 8.029294 6.704691 35 H 8.158640 9.017783 8.927439 7.953213 6.969197 36 H 6.261982 7.320819 7.297003 6.200160 4.911925 37 H 2.912361 4.247787 5.288937 5.314573 4.315484 38 H 1.083496 2.128457 3.381711 3.867086 3.397334 39 H 2.144369 1.083582 2.155209 3.402993 3.866940 40 H 3.867360 3.403145 2.154222 1.083695 2.145653 41 H 3.386960 3.865778 3.390058 2.143634 1.082463 42 H 8.621644 9.728922 9.738229 8.635517 7.371714 43 H 8.449657 9.652140 9.878253 8.948203 7.639202 31 32 33 34 35 31 C 0.000000 32 H 15.064184 0.000000 33 H 13.468761 4.165170 0.000000 34 H 10.125891 5.614615 6.080838 0.000000 35 H 10.049283 8.133344 7.029901 4.189569 0.000000 36 H 8.610809 6.911349 4.894469 3.973804 5.133664 37 H 6.628229 9.731133 9.762606 5.047833 7.587658 38 H 4.578845 11.773263 11.293984 6.873143 8.501125 39 H 2.673521 14.056274 13.177161 9.043639 9.914118 40 H 2.673749 13.268958 11.209945 8.647259 8.136943 41 H 4.593217 10.795543 8.900141 6.314820 6.320962 42 H 11.039661 5.196692 2.572857 4.784358 6.229618 43 H 11.231006 4.798397 3.541745 4.774381 7.302415 36 37 38 39 40 36 H 0.000000 37 H 5.545507 0.000000 38 H 6.624282 2.244934 0.000000 39 H 8.323231 4.694382 2.450714 0.000000 40 H 6.510027 6.335998 4.950756 4.297981 0.000000 41 H 4.096529 4.789198 4.289767 4.949360 2.475092 42 H 2.497913 7.482452 8.869855 10.703397 8.883800 43 H 3.180331 6.904556 8.511266 10.532741 9.364879 41 42 43 41 H 0.000000 42 H 6.538158 0.000000 43 H 6.991014 1.774587 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3187169 0.0636907 0.0615393 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2614282935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.010397 -0.006183 0.004006 Rot= 1.000000 0.000126 -0.000014 -0.000389 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 1689 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2821. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3324 1226. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11686285 A.U. after 11 cycles NFock= 11 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 0.000195512 0.000003161 -0.000028472 2 9 0.000418291 0.000212975 0.000120629 3 9 0.000575660 0.000043278 -0.000127826 4 8 0.000146111 0.000355997 0.000353189 5 1 0.000060135 -0.000096665 -0.000564416 6 7 -0.000229560 -0.000168465 0.000872013 7 7 -0.000146316 -0.000015161 -0.000110965 8 7 -0.000190139 0.000157146 0.000837489 9 7 -0.000056245 -0.000271948 -0.000222828 10 7 0.000910561 -0.001221859 -0.003087900 11 6 0.000120854 -0.000013709 -0.000405128 12 6 0.000298384 0.000033807 -0.000699038 13 6 0.000069679 -0.000074591 -0.000261759 14 6 -0.000181902 -0.000263356 0.000050690 15 6 -0.000289333 0.000477842 -0.000317610 16 6 0.000361161 -0.000344203 0.000098040 17 6 -0.000672799 0.000230904 -0.000179144 18 6 0.000273587 -0.000764310 0.000065947 19 6 0.000148445 0.000603997 -0.000118241 20 6 -0.000671928 -0.000378679 0.000235459 21 6 0.000178212 -0.000141709 0.000123077 22 6 -0.000131543 0.000108528 0.000217442 23 6 -0.000022019 0.000103000 -0.000111232 24 6 0.000043383 0.000071404 0.000122790 25 6 -0.000009531 -0.000109758 0.000008085 26 6 0.000054358 0.000315696 0.000060237 27 6 0.000167866 0.000072891 -0.000320989 28 6 0.000016122 0.000247993 0.000163317 29 6 -0.000078472 -0.000472150 -0.000188702 30 6 0.000019527 0.000068857 0.000055904 31 6 -0.001002962 0.001156892 0.003241202 32 1 -0.000006945 -0.000045698 -0.000090002 33 1 -0.000065491 0.000158372 -0.000039026 34 1 -0.000089940 -0.000020055 0.000064169 35 1 -0.000103146 0.000069713 -0.000040919 36 1 0.000009281 0.000092530 0.000063860 37 1 -0.000076751 -0.000021759 0.000118368 38 1 -0.000026104 -0.000143198 -0.000091341 39 1 -0.000048868 0.000022312 0.000125163 40 1 -0.000014351 0.000081914 0.000094819 41 1 0.000028341 -0.000043363 -0.000117092 42 1 -0.000073252 0.000096205 -0.000009821 43 1 0.000092125 -0.000174780 0.000040564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241202 RMS 0.000502783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442026 RMS 0.000261107 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.65D-05 DEPred=-3.24D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 4.2426D-01 1.1561D-01 Trust test= 1.13D+00 RLast= 3.85D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00531 0.01019 0.01046 0.01101 0.01172 Eigenvalues --- 0.01439 0.01578 0.01632 0.01640 0.01677 Eigenvalues --- 0.01732 0.01803 0.01813 0.01877 0.02002 Eigenvalues --- 0.02075 0.02115 0.02123 0.02144 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02230 0.02235 Eigenvalues --- 0.02240 0.02266 0.02347 0.02398 0.02496 Eigenvalues --- 0.02514 0.02562 0.02564 0.02590 0.02715 Eigenvalues --- 0.02915 0.03295 0.04575 0.05294 0.05656 Eigenvalues --- 0.06492 0.09161 0.09280 0.11116 0.12618 Eigenvalues --- 0.13133 0.15765 0.15964 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16147 0.17556 0.17971 0.20271 0.20763 Eigenvalues --- 0.21997 0.22595 0.22951 0.23155 0.23408 Eigenvalues --- 0.23608 0.23952 0.24186 0.24493 0.24570 Eigenvalues --- 0.24866 0.24977 0.24997 0.24999 0.25000 Eigenvalues --- 0.29117 0.29633 0.30348 0.30413 0.31229 Eigenvalues --- 0.32981 0.33235 0.33465 0.34405 0.34931 Eigenvalues --- 0.34997 0.35244 0.35263 0.35354 0.35428 Eigenvalues --- 0.35467 0.35476 0.35608 0.35653 0.35796 Eigenvalues --- 0.35916 0.35985 0.36010 0.39314 0.40344 Eigenvalues --- 0.41573 0.42117 0.42745 0.45989 0.46119 Eigenvalues --- 0.47044 0.47712 0.48017 0.48472 0.48835 Eigenvalues --- 0.49985 0.50914 0.51456 0.52032 0.53967 Eigenvalues --- 0.54891 0.55554 0.56982 0.58628 0.59948 Eigenvalues --- 0.62326 0.64916 1.30397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.67237940D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81107 -0.29945 -0.04171 -0.46991 Iteration 1 RMS(Cart)= 0.01443251 RMS(Int)= 0.00004333 Iteration 2 RMS(Cart)= 0.00008665 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29581 -0.00004 -0.00041 -0.00009 -0.00050 3.29531 R2 3.24096 0.00013 -0.00035 0.00070 0.00035 3.24131 R3 2.54112 -0.00048 0.00171 -0.00167 0.00004 2.54116 R4 2.55607 0.00058 -0.00135 0.00187 0.00052 2.55659 R5 1.85315 0.00057 -0.00026 0.00156 0.00130 1.85445 R6 2.60868 -0.00028 -0.00096 -0.00047 -0.00143 2.60725 R7 2.55845 -0.00025 0.00001 -0.00069 -0.00067 2.55778 R8 2.49714 -0.00043 0.00079 -0.00106 -0.00027 2.49687 R9 2.55987 0.00033 -0.00137 0.00163 0.00025 2.56012 R10 2.49271 0.00008 0.00020 0.00009 0.00029 2.49300 R11 2.53111 0.00032 -0.00081 0.00098 0.00017 2.53128 R12 2.74803 -0.00039 0.00083 -0.00176 -0.00093 2.74710 R13 2.45543 -0.00028 0.00046 -0.00076 -0.00030 2.45513 R14 2.60353 -0.00012 -0.00066 -0.00010 -0.00076 2.60277 R15 2.18984 -0.00344 0.00068 -0.00374 -0.00306 2.18678 R16 2.04175 0.00009 -0.00018 0.00048 0.00030 2.04205 R17 2.04042 0.00011 -0.00007 0.00042 0.00036 2.04077 R18 2.86484 -0.00017 -0.00018 -0.00060 -0.00078 2.86406 R19 2.05112 0.00007 -0.00002 0.00001 -0.00001 2.05112 R20 2.06466 0.00019 0.00008 0.00074 0.00082 2.06548 R21 2.95024 -0.00010 0.00427 -0.00098 0.00329 2.95354 R22 2.77760 0.00014 -0.00145 0.00054 -0.00092 2.77668 R23 2.80097 -0.00011 -0.00204 0.00025 -0.00180 2.79917 R24 2.78119 -0.00015 -0.00289 0.00105 -0.00183 2.77937 R25 2.98094 0.00020 0.00246 0.00092 0.00338 2.98432 R26 2.53843 0.00019 -0.00005 0.00046 0.00041 2.53883 R27 2.04338 0.00004 -0.00015 0.00025 0.00010 2.04349 R28 2.74013 -0.00026 -0.00232 -0.00042 -0.00275 2.73738 R29 2.54201 0.00014 0.00288 -0.00068 0.00221 2.54421 R30 2.05621 0.00011 0.00002 0.00043 0.00045 2.05666 R31 2.51421 0.00001 0.00315 -0.00101 0.00214 2.51635 R32 2.79134 0.00006 -0.00020 0.00027 0.00007 2.79140 R33 2.04958 0.00010 -0.00003 0.00040 0.00037 2.04995 R34 2.57970 -0.00004 0.00028 -0.00019 0.00009 2.57979 R35 2.03972 0.00011 -0.00017 0.00048 0.00031 2.04003 R36 2.78672 -0.00006 0.00022 -0.00034 -0.00011 2.78661 R37 2.64470 -0.00016 0.00010 -0.00052 -0.00042 2.64428 R38 2.64285 -0.00010 -0.00056 -0.00010 -0.00066 2.64219 R39 2.61425 -0.00002 0.00041 -0.00021 0.00020 2.61445 R40 2.04751 0.00016 -0.00020 0.00070 0.00049 2.04800 R41 2.64265 -0.00007 -0.00022 -0.00012 -0.00034 2.64231 R42 2.04767 0.00009 -0.00017 0.00042 0.00025 2.04793 R43 2.64076 -0.00007 -0.00008 -0.00018 -0.00026 2.64050 R44 2.70927 0.00013 -0.00010 0.00049 0.00040 2.70966 R45 2.61608 0.00001 0.00054 -0.00013 0.00041 2.61649 R46 2.04789 0.00010 -0.00026 0.00045 0.00020 2.04808 R47 2.04556 0.00007 0.00005 0.00025 0.00030 2.04586 A1 1.55360 -0.00004 -0.00075 0.00026 -0.00049 1.55311 A2 1.87028 -0.00004 -0.00023 0.00016 -0.00007 1.87021 A3 1.79518 0.00050 -0.00257 0.00378 0.00120 1.79638 A4 1.79538 0.00009 -0.00136 0.00191 0.00055 1.79593 A5 1.90806 -0.00017 0.00061 -0.00084 -0.00023 1.90783 A6 2.09571 -0.00002 0.00146 -0.00082 0.00064 2.09635 A7 2.27927 0.00020 -0.00207 0.00166 -0.00041 2.27886 A8 1.95479 0.00016 -0.00054 0.00094 0.00039 1.95518 A9 1.99920 -0.00026 0.00217 -0.00314 -0.00097 1.99822 A10 2.15877 0.00009 -0.00112 0.00129 0.00017 2.15894 A11 2.12522 0.00016 -0.00105 0.00186 0.00081 2.12602 A12 1.92691 -0.00016 0.00115 -0.00169 -0.00054 1.92637 A13 2.21169 0.00003 -0.00107 0.00060 -0.00048 2.21121 A14 2.14459 0.00013 -0.00007 0.00109 0.00101 2.14560 A15 1.93368 -0.00037 0.00168 -0.00369 -0.00202 1.93166 A16 1.88785 0.00013 -0.00161 0.00152 -0.00010 1.88775 A17 1.90151 0.00009 0.00105 -0.00051 0.00054 1.90205 A18 1.95985 0.00004 -0.00134 0.00076 -0.00057 1.95928 A19 1.87547 0.00012 0.00083 0.00039 0.00121 1.87669 A20 1.90471 0.00000 -0.00053 0.00154 0.00102 1.90573 A21 1.97268 -0.00009 0.00184 -0.00248 -0.00065 1.97203 A22 2.00792 0.00012 0.00105 -0.00165 -0.00060 2.00732 A23 2.00314 0.00015 -0.00042 0.00329 0.00287 2.00601 A24 2.12860 -0.00013 -0.00306 0.00158 -0.00149 2.12712 A25 2.10462 -0.00004 -0.00064 0.00059 -0.00006 2.10456 A26 2.03842 -0.00003 -0.00057 -0.00129 -0.00186 2.03656 A27 2.15303 -0.00016 0.00001 -0.00025 -0.00024 2.15279 A28 1.94031 0.00018 0.00156 0.00066 0.00220 1.94251 A29 2.08113 -0.00003 -0.00071 -0.00032 -0.00103 2.08011 A30 2.10214 -0.00010 -0.00028 0.00063 0.00036 2.10250 A31 2.10235 -0.00021 -0.00147 -0.00044 -0.00194 2.10040 A32 2.08048 0.00017 0.00097 0.00064 0.00162 2.08210 A33 2.10029 0.00005 0.00050 -0.00021 0.00030 2.10059 A34 2.10886 0.00007 -0.00164 0.00097 -0.00067 2.10820 A35 2.07311 -0.00004 -0.00063 -0.00019 -0.00081 2.07230 A36 2.08535 -0.00002 0.00211 -0.00083 0.00126 2.08661 A37 2.02071 0.00036 0.00458 0.00096 0.00553 2.02624 A38 2.06725 -0.00018 -0.00167 -0.00039 -0.00207 2.06518 A39 2.17771 -0.00016 -0.00228 -0.00003 -0.00233 2.17538 A40 2.14744 -0.00047 -0.00763 -0.00006 -0.00770 2.13974 A41 2.05901 -0.00025 -0.00191 0.00051 -0.00140 2.05761 A42 2.12033 0.00005 -0.00267 -0.00006 -0.00274 2.11759 A43 2.09415 0.00019 0.00526 -0.00045 0.00479 2.09894 A44 2.18823 0.00011 0.00042 0.00049 0.00091 2.18914 A45 2.02748 -0.00001 -0.00026 0.00099 0.00073 2.02820 A46 2.15077 0.00014 -0.00170 0.00037 -0.00133 2.14944 A47 1.93378 -0.00006 -0.00191 0.00002 -0.00189 1.93188 A48 1.93836 -0.00007 0.00119 -0.00096 0.00022 1.93858 A49 1.98881 -0.00002 0.00085 -0.00058 0.00027 1.98908 A50 2.19563 0.00012 -0.00043 0.00096 0.00053 2.19615 A51 2.09851 -0.00010 -0.00044 -0.00036 -0.00080 2.09771 A52 1.93396 -0.00003 0.00073 -0.00034 0.00039 1.93435 A53 2.09985 0.00011 -0.00153 0.00136 -0.00016 2.09969 A54 2.24937 -0.00008 0.00080 -0.00103 -0.00023 2.24914 A55 1.99356 -0.00008 -0.00028 -0.00029 -0.00057 1.99300 A56 2.07767 -0.00004 0.00000 -0.00022 -0.00022 2.07745 A57 2.21195 0.00012 0.00028 0.00051 0.00078 2.21274 A58 2.12017 0.00010 0.00015 0.00049 0.00064 2.12080 A59 2.08875 -0.00005 0.00000 -0.00026 -0.00026 2.08848 A60 2.07427 -0.00005 -0.00015 -0.00022 -0.00037 2.07390 A61 2.10876 0.00005 0.00008 0.00019 0.00028 2.10904 A62 2.10160 -0.00008 0.00016 -0.00068 -0.00052 2.10107 A63 2.07282 0.00004 -0.00024 0.00049 0.00025 2.07307 A64 2.09008 0.00011 -0.00016 0.00068 0.00052 2.09060 A65 2.09877 0.00004 -0.00009 0.00055 0.00046 2.09923 A66 2.09434 -0.00016 0.00025 -0.00124 -0.00099 2.09335 A67 2.09438 -0.00024 0.00024 -0.00140 -0.00117 2.09322 A68 2.09376 0.00004 0.00005 0.00029 0.00034 2.09410 A69 2.09504 0.00019 -0.00028 0.00111 0.00083 2.09587 A70 2.08984 0.00018 -0.00033 0.00121 0.00088 2.09072 A71 2.09404 -0.00018 0.00038 -0.00139 -0.00101 2.09304 A72 2.09930 -0.00001 -0.00005 0.00018 0.00013 2.09943 A73 2.10903 -0.00005 0.00031 -0.00045 -0.00014 2.10889 A74 2.07650 -0.00008 0.00026 -0.00083 -0.00057 2.07594 A75 2.09765 0.00014 -0.00057 0.00128 0.00071 2.09835 A76 3.13898 0.00022 -0.00336 0.01609 0.01274 3.15172 A77 3.14162 0.00001 0.00005 0.00080 0.00085 3.14247 D1 0.00928 0.00006 0.00001 0.00091 0.00092 0.01021 D2 3.12745 0.00004 -0.00115 0.00163 0.00048 3.12793 D3 -0.00833 -0.00007 0.00052 -0.00152 -0.00100 -0.00934 D4 3.13702 -0.00002 0.00015 -0.00035 -0.00020 3.13682 D5 -0.80847 0.00000 -0.00520 -0.00040 -0.00561 -0.81408 D6 1.74762 -0.00018 -0.00656 -0.00361 -0.01017 1.73745 D7 2.96818 -0.00001 -0.00600 -0.00249 -0.00850 2.95969 D8 -0.00893 0.00005 -0.00031 0.00201 0.00170 -0.00722 D9 3.13371 -0.00000 -0.00060 0.00073 0.00013 3.13384 D10 0.00829 -0.00002 0.00075 -0.00185 -0.00110 0.00719 D11 -3.13356 0.00006 -0.00187 0.00427 0.00239 -3.13117 D12 -0.00023 0.00004 0.00071 0.00007 0.00078 0.00055 D13 3.12541 0.00003 0.00034 0.00016 0.00049 3.12590 D14 0.00580 -0.00006 -0.00024 -0.00133 -0.00157 0.00423 D15 -3.13682 -0.00001 0.00005 -0.00008 -0.00003 -3.13685 D16 -0.00537 -0.00001 -0.00097 0.00120 0.00023 -0.00515 D17 3.13647 -0.00009 0.00153 -0.00464 -0.00311 3.13336 D18 -3.12878 -0.00000 -0.00058 0.00113 0.00055 -3.12823 D19 0.01306 -0.00008 0.00191 -0.00470 -0.00279 0.01027 D20 -0.86980 -0.00003 0.00906 -0.00172 0.00734 -0.86245 D21 -3.02488 0.00008 0.01073 -0.00131 0.00942 -3.01546 D22 1.18986 -0.00005 0.01169 -0.00373 0.00796 1.19782 D23 2.25197 -0.00004 0.00863 -0.00165 0.00698 2.25895 D24 0.09688 0.00006 0.01030 -0.00124 0.00906 0.10594 D25 -1.97156 -0.00006 0.01126 -0.00366 0.00760 -1.96396 D26 -0.00750 -0.00004 -0.00054 -0.00004 -0.00058 -0.00808 D27 -3.12710 -0.00003 0.00055 -0.00073 -0.00018 -3.12729 D28 0.00085 -0.00001 0.00096 -0.00119 -0.00023 0.00062 D29 -3.13964 0.00000 0.00059 -0.00046 0.00013 -3.13950 D30 1.14173 -0.00004 0.00625 -0.00292 0.00333 1.14505 D31 -1.36869 0.00006 0.00599 0.00189 0.00789 -1.36080 D32 -2.67589 0.00004 0.00727 0.00029 0.00756 -2.66834 D33 -3.02840 -0.00012 0.00445 -0.00307 0.00138 -3.02702 D34 0.74438 -0.00001 0.00419 0.00175 0.00594 0.75031 D35 -0.56283 -0.00003 0.00547 0.00014 0.00561 -0.55722 D36 -0.93373 -0.00002 0.00354 -0.00045 0.00309 -0.93064 D37 2.83904 0.00009 0.00328 0.00437 0.00765 2.84669 D38 1.53183 0.00007 0.00456 0.00276 0.00732 1.53916 D39 -0.04166 0.00016 0.00029 0.00433 0.00462 -0.03705 D40 -2.56843 0.00012 -0.00203 0.00575 0.00372 -2.56470 D41 2.45712 -0.00002 0.00077 -0.00082 -0.00005 2.45707 D42 -0.06965 -0.00006 -0.00156 0.00060 -0.00094 -0.07059 D43 0.09894 -0.00003 -0.00299 0.00303 0.00004 0.09898 D44 2.66683 0.00000 0.00010 0.00381 0.00391 2.67074 D45 -2.35567 -0.00003 -0.00483 0.00185 -0.00298 -2.35865 D46 0.21221 0.00000 -0.00174 0.00264 0.00089 0.21311 D47 -2.88196 0.00009 0.00367 0.00235 0.00603 -2.87593 D48 0.27243 0.00010 0.00394 0.00356 0.00750 0.27993 D49 -0.28330 0.00002 0.00529 0.00088 0.00618 -0.27712 D50 2.87109 0.00003 0.00556 0.00210 0.00765 2.87873 D51 2.28392 0.00007 0.00616 0.00268 0.00884 2.29276 D52 -0.84488 0.00008 0.00643 0.00389 0.01031 -0.83457 D53 0.07982 -0.00002 -0.00679 -0.00305 -0.00984 0.06997 D54 3.07448 0.00000 -0.00205 -0.00307 -0.00512 3.06936 D55 -2.47682 0.00000 -0.00838 -0.00112 -0.00949 -2.48631 D56 0.51785 0.00002 -0.00364 -0.00114 -0.00477 0.51308 D57 1.24702 -0.00007 -0.00911 -0.00258 -0.01169 1.23533 D58 -2.04150 -0.00005 -0.00437 -0.00260 -0.00697 -2.04847 D59 -0.19973 -0.00005 -0.00272 -0.00155 -0.00426 -0.20399 D60 -2.55770 -0.00002 -0.00019 -0.00039 -0.00059 -2.55828 D61 2.31369 0.00009 -0.00119 0.00038 -0.00081 2.31289 D62 -0.04427 0.00012 0.00134 0.00154 0.00287 -0.04140 D63 3.13563 0.00003 0.00155 -0.00073 0.00079 3.13642 D64 -0.19870 0.00005 0.00049 -0.00104 -0.00057 -0.19927 D65 -0.01890 0.00002 0.00128 -0.00195 -0.00068 -0.01959 D66 2.92995 0.00004 0.00022 -0.00226 -0.00204 2.92791 D67 -2.83585 0.00006 -0.00719 0.00164 -0.00557 -2.84142 D68 0.49609 -0.00003 -0.01025 -0.00125 -0.01152 0.48457 D69 0.49452 0.00002 -0.00603 0.00181 -0.00425 0.49028 D70 -2.45672 -0.00006 -0.00909 -0.00108 -0.01019 -2.46692 D71 -0.26441 -0.00003 0.00737 -0.00216 0.00520 -0.25921 D72 2.67325 0.00006 0.01081 0.00090 0.01167 2.68492 D73 2.73682 0.00002 0.00285 0.00192 0.00477 2.74159 D74 -0.25256 0.00002 -0.00215 0.00189 -0.00026 -0.25283 D75 -0.11921 0.00007 0.00938 0.00239 0.01178 -0.10744 D76 2.99760 0.00005 0.00817 0.00315 0.01132 3.00892 D77 1.21535 0.00005 0.01053 0.00191 0.01244 1.22780 D78 -1.95102 0.00004 0.00932 0.00267 0.01199 -1.93903 D79 -2.71162 0.00002 0.00682 0.00113 0.00794 -2.70367 D80 0.40520 0.00001 0.00561 0.00189 0.00749 0.41269 D81 0.00615 0.00006 -0.00094 0.00186 0.00092 0.00708 D82 -3.13664 0.00004 -0.00054 0.00107 0.00053 -3.13611 D83 -3.13961 0.00001 -0.00053 0.00057 0.00003 -3.13957 D84 0.00078 -0.00001 -0.00013 -0.00023 -0.00036 0.00042 D85 -3.10498 -0.00003 -0.00365 -0.00222 -0.00587 -3.11084 D86 0.03660 -0.00003 -0.00371 -0.00196 -0.00566 0.03093 D87 0.03787 -0.00002 -0.00407 -0.00139 -0.00546 0.03242 D88 -3.10374 -0.00001 -0.00413 -0.00113 -0.00525 -3.10899 D89 -3.13951 -0.00000 -0.00018 -0.00012 -0.00030 -3.13981 D90 0.00445 -0.00001 -0.00035 -0.00021 -0.00055 0.00389 D91 0.00210 -0.00001 -0.00012 -0.00038 -0.00050 0.00160 D92 -3.13713 -0.00001 -0.00029 -0.00047 -0.00076 -3.13788 D93 3.14021 0.00000 0.00010 0.00007 0.00016 3.14037 D94 -0.00131 0.00000 0.00020 0.00011 0.00032 -0.00099 D95 -0.00140 0.00000 0.00004 0.00032 0.00036 -0.00104 D96 3.14027 0.00001 0.00015 0.00037 0.00051 3.14078 D97 -0.00131 0.00000 0.00011 0.00018 0.00028 -0.00103 D98 -3.14154 0.00000 0.00000 0.00007 0.00007 -3.14147 D99 3.13796 0.00001 0.00027 0.00026 0.00053 3.13849 D100 -0.00228 0.00000 0.00017 0.00015 0.00032 -0.00195 D101 -0.00020 0.00000 -0.00001 0.00009 0.00008 -0.00012 D102 -3.14105 0.00000 -0.00015 0.00009 -0.00006 -3.14111 D103 3.14004 0.00000 0.00009 0.00020 0.00029 3.14033 D104 -0.00082 0.00000 -0.00004 0.00019 0.00015 -0.00066 D105 0.00089 -0.00000 -0.00007 -0.00015 -0.00022 0.00067 D106 -3.14117 -0.00000 0.00001 -0.00020 -0.00020 -3.14137 D107 -3.14145 -0.00000 0.00007 -0.00014 -0.00008 -3.14153 D108 -0.00032 -0.00000 0.00014 -0.00020 -0.00006 -0.00037 D109 -0.00007 0.00000 0.00005 -0.00006 -0.00000 -0.00008 D110 3.14144 -0.00000 -0.00005 -0.00011 -0.00016 3.14128 D111 -3.14120 -0.00000 -0.00002 -0.00000 -0.00003 -3.14123 D112 0.00031 -0.00000 -0.00013 -0.00005 -0.00018 0.00013 Item Value Threshold Converged? Maximum Force 0.003442 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.069537 0.000006 NO RMS Displacement 0.014430 0.000004 NO Predicted change in Energy=-2.343443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.699500 5.285368 7.301744 2 9 0 -1.137124 7.896303 3.780721 3 9 0 3.818821 9.710739 3.909982 4 8 0 3.135775 5.678151 4.872638 5 1 0 3.380156 5.427845 3.955776 6 7 0 5.353675 7.388788 0.978895 7 7 0 4.508600 5.995216 2.526989 8 7 0 5.008261 7.107396 3.117547 9 7 0 2.011298 7.546457 8.467725 10 7 0 -0.420793 9.377641 15.441870 11 6 0 4.737001 6.213941 1.246215 12 6 0 5.502314 7.924039 2.177735 13 6 0 4.930113 7.264632 4.560607 14 6 0 3.523473 6.989853 5.053444 15 6 0 2.377954 8.043341 4.909414 16 6 0 1.037566 7.523942 4.552061 17 6 0 0.080935 8.358961 4.113229 18 6 0 0.276007 9.790070 4.223681 19 6 0 1.552551 10.217291 4.200289 20 6 0 2.586956 9.396679 4.372778 21 6 0 3.026722 7.618504 6.285128 22 6 0 2.274977 6.930629 7.354553 23 6 0 1.061863 5.489870 8.880858 24 6 0 1.321218 6.745276 9.350292 25 6 0 0.939407 7.292564 10.665273 26 6 0 0.269861 6.513394 11.615339 27 6 0 -0.083645 7.041791 12.844130 28 6 0 0.231155 8.370431 13.145338 29 6 0 0.900769 9.158548 12.205701 30 6 0 1.249103 8.619468 10.978863 31 6 0 -0.132664 8.922286 14.417791 32 1 0 4.447880 5.502088 0.486354 33 1 0 5.949281 8.880108 2.406655 34 1 0 0.833149 6.467653 4.660797 35 1 0 -0.578551 10.408602 4.491310 36 1 0 3.630624 8.424057 6.689044 37 1 0 0.541757 4.678691 9.367559 38 1 0 0.020452 5.480917 11.400129 39 1 0 -0.601942 6.430082 13.573253 40 1 0 1.144877 10.188306 12.439427 41 1 0 1.767778 9.223792 10.245486 42 1 0 5.264902 8.266451 4.810366 43 1 0 5.592988 6.535834 5.034012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221208 0.000000 3 F 5.964853 5.279230 0.000000 4 O 2.849161 4.936612 4.201788 0.000000 5 H 3.747053 5.150703 4.305543 0.981332 0.000000 6 N 7.599724 7.087897 4.042092 4.796520 4.074543 7 N 5.585088 6.087707 4.024124 2.736284 1.907020 8 N 5.636948 6.231206 2.969868 2.937566 2.484802 9 N 2.563055 5.657116 5.359504 4.204719 5.169137 10 N 9.354357 11.776666 12.291042 11.749215 12.727076 11 C 6.837989 6.615089 4.490691 4.000243 3.130606 12 C 6.905031 6.830261 3.004518 4.231670 3.727730 13 C 4.676342 6.149683 2.764367 2.415354 2.478300 14 C 3.359613 4.915550 2.966135 1.379697 1.914493 15 C 3.713483 3.694772 2.419747 2.483901 2.958826 16 C 3.606955 2.337283 3.595793 2.812862 3.199517 17 C 4.715225 1.344724 3.980000 4.134668 4.416003 18 C 5.638542 2.404061 3.557559 5.050475 5.360646 19 C 5.827906 3.577342 2.340267 4.854116 5.132126 20 C 5.125358 4.058377 1.352888 3.791901 4.068747 21 C 2.870287 4.866912 3.262849 2.402496 3.217108 22 C 1.743802 5.034603 4.688020 2.910254 3.877044 23 C 1.715227 6.052921 7.079983 4.516900 5.443783 24 C 2.543812 6.195839 6.680491 4.947803 5.922471 25 C 3.989976 7.216200 7.731271 6.401951 7.379145 26 C 4.707337 8.079188 9.065907 7.373948 8.337942 27 C 6.081338 9.164354 10.107994 8.704531 9.674998 28 C 6.769139 9.475918 9.997979 9.171846 10.150029 29 C 6.299864 8.759369 8.811293 8.419158 9.387586 30 C 4.984003 7.617761 7.600224 7.035400 8.003224 31 C 8.198910 10.733537 11.253886 10.597974 11.576044 32 H 7.351877 6.912119 5.461656 4.581714 3.630762 33 H 7.412468 7.285126 2.736567 4.924370 4.573652 34 H 3.020425 2.587961 4.471640 2.443415 2.839983 35 H 6.271808 2.669941 4.490193 6.026507 6.384833 36 H 3.735774 5.609660 3.068250 3.329295 4.063346 37 H 2.444589 6.662163 8.114542 5.285088 6.156715 38 H 4.433306 8.076474 9.403260 7.235487 8.167547 39 H 6.777819 9.916143 11.121361 9.499296 10.457411 40 H 7.123356 9.243051 8.951508 9.031139 9.981523 41 H 4.917465 7.210677 6.677014 6.581070 7.521266 42 H 5.273131 6.494853 2.233341 3.352067 3.512872 43 H 4.676058 6.979686 3.806723 2.607597 2.699419 6 7 8 9 10 6 N 0.000000 7 N 2.247842 0.000000 8 N 2.184566 1.354756 0.000000 9 N 8.202373 6.628364 6.148087 0.000000 10 N 15.699607 14.231439 13.657144 7.609664 0.000000 11 C 1.353519 1.319239 2.091346 7.832960 15.431411 12 C 1.321289 2.197682 1.339493 7.203731 14.599090 13 C 3.608806 2.434069 1.453703 4.885129 12.308488 14 C 4.484500 2.888382 2.442562 3.775420 11.365657 15 C 4.973162 3.796106 3.317423 3.611497 10.979343 16 C 5.604872 4.299535 4.242377 4.034983 11.142304 17 C 6.210240 5.263807 5.180380 4.831987 11.385409 18 C 6.486718 5.932498 5.551081 5.104601 11.247373 19 C 5.729429 5.418863 4.773438 5.055177 11.444310 20 C 4.817137 4.320834 3.560779 4.530264 11.470471 21 C 5.798585 4.353692 3.771114 2.408321 9.941119 22 C 7.094880 5.400874 5.045226 1.299201 8.869032 23 C 9.190570 7.246173 7.169812 2.302532 7.769163 24 C 9.314243 7.568319 7.250692 1.377325 6.860850 25 C 10.645232 8.980753 8.576598 2.458176 5.386424 26 C 11.821398 10.041590 9.747705 3.742632 4.829414 27 C 13.056366 11.341404 10.978991 4.878155 3.509717 28 C 13.237303 11.691344 11.179115 5.072269 2.591054 29 C 12.206621 10.802804 10.182006 4.219546 3.502473 30 C 10.879405 9.431076 8.844090 2.835156 4.825122 31 C 14.596420 13.095810 12.546651 6.472462 1.157196 32 H 2.150047 2.100251 3.132765 8.591779 16.198498 33 H 2.148786 3.226863 2.129177 7.350028 14.516963 34 H 5.902547 4.276128 4.496938 4.128506 11.237079 35 H 7.526464 7.015386 6.633073 5.541757 11.000114 36 H 6.053635 4.898247 4.048095 2.560489 9.692020 37 H 10.043350 8.016388 8.056731 3.345644 7.739760 38 H 11.861086 9.956936 9.804327 4.102306 5.631592 39 H 13.964468 12.178945 11.885071 5.843093 3.494659 40 H 12.525777 11.276217 10.550602 4.848141 3.481833 41 H 10.104238 8.804034 8.110942 2.456255 5.640559 42 H 3.931710 3.308219 2.067585 4.947788 12.107466 43 H 4.150757 2.784481 2.083610 5.063620 12.351718 11 12 13 14 15 11 C 0.000000 12 C 2.092336 0.000000 13 C 3.482304 2.537777 0.000000 14 C 4.070588 3.613616 1.515595 0.000000 15 C 4.725551 4.151859 2.691017 1.562944 0.000000 16 C 5.131329 5.072621 3.901185 2.591596 1.481256 17 C 5.873655 5.772923 4.991215 3.822240 2.451494 18 C 6.446276 5.914580 5.305852 4.367580 2.817708 19 C 5.907122 4.995033 4.500661 3.876694 2.431092 20 C 4.952567 3.935251 3.173530 2.670802 1.470777 21 C 5.503498 4.805475 2.592701 1.469356 1.579232 22 C 6.624726 6.180778 3.868778 2.618655 2.688389 23 C 8.504040 8.400872 6.064463 4.791511 4.901498 24 C 8.810559 8.385501 6.019546 4.834527 4.745847 25 C 10.212924 9.656976 7.293385 6.185601 5.980217 26 C 11.294413 10.882871 8.488319 7.339719 7.194041 27 C 12.587121 12.072833 9.685257 8.585383 8.367933 28 C 12.905125 12.176729 9.848889 8.844440 8.517405 29 C 11.979053 11.102177 8.847033 7.920643 7.527387 30 C 10.614916 9.799658 7.521930 6.552785 6.200358 31 C 14.301720 13.511789 11.204624 10.236827 9.873448 32 H 1.080608 3.136630 4.465271 4.891450 5.505091 33 H 3.150348 1.079931 2.878884 4.057475 4.440536 34 H 5.192668 5.485231 4.174965 2.768521 2.220592 35 H 7.508723 6.964382 6.343086 5.369398 3.809225 36 H 5.977715 4.909700 2.750125 2.177984 2.209346 37 H 9.268942 9.318422 7.003681 5.730941 5.879417 38 H 11.219854 11.003282 8.606130 7.404624 7.365678 39 H 13.435286 13.013520 10.607917 9.482591 9.302929 40 H 12.409148 11.376137 9.216924 8.392888 7.926062 41 H 9.942956 8.984695 6.793860 5.918636 5.499041 42 H 4.146643 2.665400 1.085405 2.172870 2.897250 43 H 3.896632 3.177052 1.093006 2.118822 3.553104 16 17 18 19 20 16 C 0.000000 17 C 1.343492 0.000000 18 C 2.413119 1.448561 0.000000 19 C 2.764613 2.372051 1.346340 0.000000 20 C 2.437190 2.724768 2.348930 1.331596 0.000000 21 C 2.639925 3.734043 4.065919 3.643271 2.648090 22 C 3.120443 4.166549 4.687712 4.612313 3.881973 23 C 4.782941 5.650149 6.387378 6.670608 6.157260 24 C 4.869271 5.618639 6.053543 6.215379 5.779937 25 C 6.118377 6.693538 6.940588 7.122219 6.836462 26 C 7.176383 7.728096 8.085374 8.387319 8.132463 27 C 8.381408 8.831232 9.055084 9.352910 9.189201 28 C 8.672442 9.033365 9.034011 9.228807 9.141159 29 C 7.827442 8.173100 8.031301 8.101381 8.015897 30 C 6.522937 6.969175 6.924574 6.970953 6.784856 31 C 10.032817 10.322158 10.239138 10.436203 10.417469 32 H 5.678742 6.355010 7.054001 6.664037 5.808199 33 H 5.528734 6.133635 6.026247 4.933195 3.929086 34 H 1.081367 2.107771 3.397048 3.845698 3.426074 35 H 3.307082 2.186069 1.088337 2.159373 3.325428 36 H 3.478628 4.386268 4.381491 3.705128 2.720354 37 H 5.615184 6.431541 7.256467 7.641889 7.168688 38 H 7.218345 7.834902 8.374695 8.753186 8.444157 39 H 9.233982 9.678788 9.973707 10.336211 10.179317 40 H 8.325917 8.590928 8.271156 8.249269 8.232684 41 H 5.986467 6.418563 6.229623 6.130071 5.932086 42 H 4.299815 5.231450 5.249256 4.237867 2.939438 43 H 4.686204 5.878296 6.286254 5.529318 4.202130 21 22 23 24 25 21 C 0.000000 22 C 1.477147 0.000000 23 C 3.889675 2.424261 0.000000 24 C 3.614762 2.219681 1.365166 0.000000 25 C 4.863003 3.588260 2.539456 1.474611 0.000000 26 C 6.101861 4.727460 3.025269 2.507900 1.399294 27 C 7.281998 5.975861 4.407740 3.777363 2.420112 28 C 7.446011 6.307411 5.212820 4.269865 2.795379 29 C 6.476465 5.512323 4.953758 3.762182 2.419981 30 C 5.117911 4.127980 3.772408 2.483956 1.398186 31 C 8.821665 7.723520 6.623141 5.703743 4.229270 32 H 6.334405 7.344004 9.051683 9.481083 10.914467 33 H 5.017524 6.463952 8.791807 8.613395 9.788969 34 H 2.962207 3.090233 4.337890 4.722992 6.061807 35 H 4.899022 5.332643 6.793601 6.374855 7.080375 36 H 1.084787 2.123913 4.473481 3.903063 4.932882 37 H 4.931423 3.482451 1.079536 2.208763 2.945253 38 H 6.306360 4.852961 2.726048 2.737230 2.160221 39 H 8.227777 6.870185 5.066637 4.650945 3.402349 40 H 6.929692 6.143739 5.894540 4.629072 3.402230 41 H 4.454922 3.724694 4.037660 2.672794 2.142910 42 H 2.757573 4.146922 6.476407 6.203027 7.344270 43 H 3.053390 4.068166 6.035177 6.076360 7.344355 26 27 28 29 30 26 C 0.000000 27 C 1.383509 0.000000 28 C 2.406446 1.398253 0.000000 29 C 2.782698 2.420191 1.397294 0.000000 30 C 2.408228 2.782895 2.406627 1.384584 0.000000 31 C 3.717327 2.452564 1.433891 2.452987 3.718495 32 H 11.930335 13.252171 13.647639 12.778685 11.403639 33 H 11.075063 12.194938 12.176866 11.026618 9.779691 34 H 6.977467 8.254520 8.716101 8.010684 6.687398 35 H 8.163592 9.019420 8.927595 7.953794 6.973497 36 H 6.262088 7.320624 7.296780 6.198797 4.910435 37 H 2.914203 4.249932 5.291223 5.315360 4.315826 38 H 1.083758 2.128921 3.382225 3.866378 3.396697 39 H 2.144856 1.083715 2.154557 3.401892 3.866605 40 H 3.866491 3.402001 2.153571 1.083799 2.146012 41 H 3.386223 3.865468 3.390955 2.144388 1.082623 42 H 8.621561 9.728727 9.737617 8.633219 7.368964 43 H 8.464636 9.668408 9.894878 8.962626 7.651936 31 32 33 34 35 31 C 0.000000 32 H 15.058688 0.000000 33 H 13.463254 4.165667 0.000000 34 H 10.107272 5.605762 6.088999 0.000000 35 H 10.047037 8.085702 7.021017 4.189594 0.000000 36 H 8.610696 6.905011 4.891116 3.970790 5.146417 37 H 6.630821 9.737123 9.764599 5.043700 7.606889 38 H 4.579602 11.777650 11.295490 6.859499 8.507212 39 H 2.672929 14.058051 13.176269 9.027335 9.915183 40 H 2.673732 13.256939 11.200455 8.628298 8.135804 41 H 4.594639 10.783075 8.891027 6.297507 6.326103 42 H 11.039314 5.196759 2.573476 4.785236 6.231898 43 H 11.248713 4.802197 3.539148 4.774936 7.306214 36 37 38 39 40 36 H 0.000000 37 H 5.544665 0.000000 38 H 6.624933 2.246478 0.000000 39 H 8.323634 4.697157 2.451685 0.000000 40 H 6.508334 6.336875 4.950151 4.296649 0.000000 41 H 4.093660 4.788719 4.288993 4.949183 2.476221 42 H 2.495023 7.479848 8.870650 10.704219 8.880918 43 H 3.186753 6.909670 8.526045 10.550212 9.379041 41 42 43 41 H 0.000000 42 H 6.533522 0.000000 43 H 7.001201 1.775582 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193605 0.0637580 0.0616154 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1439521516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.019299 -0.011436 0.008875 Rot= 1.000000 0.000241 0.000040 -0.000564 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3323 1221. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11687775 A.U. after 11 cycles NFock= 11 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 0.000032182 0.000101361 -0.000027407 2 9 0.000368838 0.000188256 0.000052895 3 9 0.000467295 0.000031303 -0.000007019 4 8 -0.000051325 -0.000121600 0.000411857 5 1 0.000024719 0.000122991 -0.000140856 6 7 0.000143660 0.000032567 0.000374707 7 7 0.000091875 -0.000216164 -0.000075517 8 7 -0.000024540 0.000136868 0.000222903 9 7 0.000070282 -0.000009484 -0.000214914 10 7 -0.000313427 -0.000158086 0.000547714 11 6 -0.000077908 0.000143753 -0.000024788 12 6 0.000021468 -0.000005765 -0.000717753 13 6 0.000209896 -0.000053302 -0.000197927 14 6 -0.000208510 0.000093629 0.000101216 15 6 0.000000001 0.000045741 -0.000002521 16 6 0.000315110 -0.000027159 0.000086955 17 6 -0.000675486 -0.000144515 -0.000178671 18 6 0.000066277 0.000030424 0.000067481 19 6 0.000157512 -0.000190702 -0.000175978 20 6 -0.000585528 0.000076805 0.000230054 21 6 -0.000038855 -0.000167784 -0.000151564 22 6 -0.000016459 0.000268028 0.000059234 23 6 -0.000032569 -0.000179919 0.000064164 24 6 -0.000093564 -0.000116310 0.000024291 25 6 -0.000068493 -0.000195372 -0.000001105 26 6 -0.000081450 -0.000062161 0.000133229 27 6 0.000055930 -0.000140539 -0.000235136 28 6 -0.000196363 -0.000359760 0.000107911 29 6 0.000059838 -0.000029332 -0.000156929 30 6 0.000045522 0.000365176 0.000209773 31 6 0.000522766 0.000558736 -0.000660564 32 1 0.000008770 0.000007235 0.000045066 33 1 -0.000043912 -0.000030785 0.000016219 34 1 -0.000012823 0.000037878 0.000068261 35 1 -0.000049135 -0.000024295 0.000040662 36 1 0.000043071 -0.000087200 -0.000025879 37 1 -0.000004902 0.000043707 0.000068936 38 1 -0.000005425 0.000009866 -0.000005348 39 1 -0.000011855 -0.000026556 -0.000006816 40 1 0.000010938 0.000043127 0.000004198 41 1 -0.000023540 -0.000021889 0.000042010 42 1 0.000058179 0.000005947 0.000014729 43 1 -0.000158060 0.000025279 0.000012230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717753 RMS 0.000197367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907048 RMS 0.000115653 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.49D-05 DEPred=-2.34D-05 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 4.2426D-01 1.7874D-01 Trust test= 6.36D-01 RLast= 5.96D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00309 0.01039 0.01045 0.01102 0.01172 Eigenvalues --- 0.01442 0.01580 0.01626 0.01636 0.01657 Eigenvalues --- 0.01758 0.01803 0.01861 0.01973 0.02052 Eigenvalues --- 0.02115 0.02123 0.02140 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02266 0.02340 0.02398 0.02465 0.02491 Eigenvalues --- 0.02539 0.02548 0.02576 0.02626 0.02817 Eigenvalues --- 0.02990 0.03937 0.04667 0.05431 0.05655 Eigenvalues --- 0.06487 0.09147 0.09261 0.11044 0.12535 Eigenvalues --- 0.12946 0.15783 0.15931 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16042 Eigenvalues --- 0.16279 0.17611 0.17921 0.20379 0.20861 Eigenvalues --- 0.22001 0.22698 0.22933 0.23192 0.23457 Eigenvalues --- 0.23760 0.24002 0.24214 0.24497 0.24616 Eigenvalues --- 0.24868 0.24983 0.24997 0.25000 0.25866 Eigenvalues --- 0.29272 0.29820 0.30402 0.30618 0.31269 Eigenvalues --- 0.33006 0.33235 0.33478 0.34462 0.34935 Eigenvalues --- 0.34995 0.35242 0.35265 0.35366 0.35423 Eigenvalues --- 0.35472 0.35475 0.35616 0.35655 0.35800 Eigenvalues --- 0.35919 0.35993 0.36021 0.39316 0.40340 Eigenvalues --- 0.41562 0.42137 0.42740 0.45978 0.46265 Eigenvalues --- 0.47062 0.47689 0.48079 0.48552 0.49102 Eigenvalues --- 0.50108 0.50889 0.51524 0.52111 0.54127 Eigenvalues --- 0.54836 0.55776 0.57379 0.58628 0.60002 Eigenvalues --- 0.62397 0.64922 1.32677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.63001252D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55361 1.12843 -0.28218 -0.15678 -0.24307 Iteration 1 RMS(Cart)= 0.00335219 RMS(Int)= 0.00001937 Iteration 2 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00002 -0.00008 0.00001 -0.00007 3.29524 R2 3.24131 0.00001 -0.00031 0.00035 0.00004 3.24135 R3 2.54116 -0.00041 0.00101 -0.00119 -0.00018 2.54097 R4 2.55659 0.00043 -0.00103 0.00133 0.00030 2.55689 R5 1.85445 0.00011 -0.00057 0.00077 0.00020 1.85465 R6 2.60725 -0.00003 -0.00006 -0.00018 -0.00024 2.60701 R7 2.55778 -0.00005 0.00021 -0.00033 -0.00012 2.55767 R8 2.49687 -0.00038 0.00050 -0.00071 -0.00020 2.49667 R9 2.56012 0.00011 -0.00099 0.00109 0.00010 2.56022 R10 2.49300 -0.00003 0.00004 -0.00002 0.00002 2.49302 R11 2.53128 0.00032 -0.00050 0.00068 0.00018 2.53146 R12 2.74710 0.00016 0.00080 -0.00078 0.00002 2.74712 R13 2.45513 -0.00014 0.00038 -0.00048 -0.00010 2.45503 R14 2.60277 0.00022 -0.00023 0.00029 0.00006 2.60283 R15 2.18678 0.00050 0.00131 -0.00152 -0.00021 2.18657 R16 2.04205 -0.00004 -0.00022 0.00022 0.00000 2.04205 R17 2.04077 -0.00004 -0.00018 0.00018 0.00001 2.04078 R18 2.86406 0.00033 0.00023 -0.00002 0.00021 2.86427 R19 2.05112 0.00003 -0.00004 0.00007 0.00003 2.05115 R20 2.06548 -0.00011 -0.00019 0.00018 -0.00001 2.06547 R21 2.95354 -0.00003 0.00180 -0.00136 0.00044 2.95398 R22 2.77668 -0.00012 -0.00053 0.00022 -0.00032 2.77636 R23 2.79917 -0.00010 -0.00053 0.00014 -0.00039 2.79877 R24 2.77937 -0.00011 -0.00087 0.00040 -0.00046 2.77890 R25 2.98432 -0.00012 0.00021 0.00021 0.00043 2.98474 R26 2.53883 0.00021 -0.00019 0.00038 0.00018 2.53902 R27 2.04349 -0.00003 -0.00012 0.00010 -0.00002 2.04347 R28 2.73738 0.00000 -0.00047 0.00003 -0.00043 2.73695 R29 2.54421 0.00006 0.00091 -0.00050 0.00041 2.54462 R30 2.05666 0.00004 -0.00015 0.00024 0.00009 2.05675 R31 2.51635 -0.00016 0.00111 -0.00084 0.00028 2.51664 R32 2.79140 -0.00005 -0.00017 0.00013 -0.00004 2.79136 R33 2.04995 -0.00005 -0.00012 0.00011 -0.00001 2.04994 R34 2.57979 -0.00003 0.00016 -0.00016 0.00000 2.57979 R35 2.04003 0.00000 -0.00021 0.00025 0.00004 2.04006 R36 2.78661 -0.00002 0.00018 -0.00022 -0.00003 2.78658 R37 2.64428 0.00001 0.00019 -0.00022 -0.00003 2.64425 R38 2.64219 0.00027 -0.00018 0.00029 0.00011 2.64230 R39 2.61445 -0.00019 0.00023 -0.00034 -0.00011 2.61435 R40 2.04800 -0.00001 -0.00028 0.00032 0.00005 2.04805 R41 2.64231 0.00016 -0.00005 0.00013 0.00007 2.64239 R42 2.04793 0.00002 -0.00018 0.00022 0.00004 2.04797 R43 2.64050 0.00002 0.00002 -0.00004 -0.00002 2.64049 R44 2.70966 0.00000 -0.00018 0.00023 0.00005 2.70971 R45 2.61649 -0.00024 0.00024 -0.00036 -0.00012 2.61637 R46 2.04808 0.00004 -0.00022 0.00029 0.00006 2.04814 R47 2.04586 -0.00005 -0.00005 0.00003 -0.00001 2.04585 A1 1.55311 0.00012 -0.00042 0.00053 0.00011 1.55322 A2 1.87021 -0.00027 -0.00000 -0.00062 -0.00063 1.86958 A3 1.79638 0.00007 -0.00218 0.00236 0.00018 1.79657 A4 1.79593 -0.00004 -0.00118 0.00124 0.00006 1.79600 A5 1.90783 -0.00013 0.00047 -0.00058 -0.00011 1.90772 A6 2.09635 -0.00009 0.00050 -0.00057 -0.00007 2.09628 A7 2.27886 0.00022 -0.00097 0.00116 0.00019 2.27906 A8 1.95518 -0.00002 -0.00049 0.00052 0.00003 1.95521 A9 1.99822 0.00006 0.00188 -0.00198 -0.00010 1.99813 A10 2.15894 -0.00001 -0.00088 0.00095 0.00007 2.15900 A11 2.12602 -0.00005 -0.00100 0.00103 0.00003 2.12605 A12 1.92637 0.00004 0.00099 -0.00103 -0.00004 1.92633 A13 2.21121 0.00001 -0.00061 0.00059 -0.00002 2.21119 A14 2.14560 -0.00005 -0.00037 0.00043 0.00006 2.14565 A15 1.93166 0.00027 0.00182 -0.00172 0.00010 1.93176 A16 1.88775 -0.00006 -0.00058 0.00075 0.00017 1.88792 A17 1.90205 -0.00006 -0.00007 0.00003 -0.00005 1.90200 A18 1.95928 -0.00004 -0.00033 0.00032 -0.00001 1.95927 A19 1.87669 -0.00015 -0.00013 -0.00015 -0.00029 1.87640 A20 1.90573 0.00004 -0.00072 0.00078 0.00007 1.90580 A21 1.97203 0.00001 0.00099 -0.00101 -0.00002 1.97201 A22 2.00732 0.00001 0.00097 -0.00080 0.00017 2.00749 A23 2.00601 -0.00016 -0.00151 0.00134 -0.00017 2.00584 A24 2.12712 -0.00001 -0.00066 0.00013 -0.00053 2.12659 A25 2.10456 0.00014 -0.00032 0.00081 0.00049 2.10505 A26 2.03656 -0.00003 -0.00000 -0.00034 -0.00034 2.03622 A27 2.15279 0.00001 0.00101 -0.00125 -0.00023 2.15256 A28 1.94251 0.00004 0.00009 0.00044 0.00052 1.94303 A29 2.08011 -0.00010 -0.00009 0.00000 -0.00008 2.08002 A30 2.10250 0.00006 -0.00073 0.00066 -0.00006 2.10244 A31 2.10040 0.00004 -0.00008 -0.00006 -0.00017 2.10023 A32 2.08210 -0.00002 -0.00003 0.00019 0.00017 2.08227 A33 2.10059 -0.00001 0.00012 -0.00013 0.00001 2.10060 A34 2.10820 0.00014 -0.00082 0.00087 0.00006 2.10826 A35 2.07230 0.00001 -0.00015 0.00002 -0.00012 2.07218 A36 2.08661 -0.00014 0.00088 -0.00078 0.00008 2.08669 A37 2.02624 0.00002 0.00081 0.00013 0.00093 2.02717 A38 2.06518 -0.00006 -0.00031 -0.00017 -0.00047 2.06471 A39 2.17538 0.00004 -0.00064 0.00033 -0.00031 2.17507 A40 2.13974 0.00004 -0.00175 0.00061 -0.00114 2.13860 A41 2.05761 -0.00017 -0.00028 -0.00026 -0.00054 2.05706 A42 2.11759 0.00015 -0.00093 0.00073 -0.00021 2.11739 A43 2.09894 0.00002 0.00150 -0.00059 0.00089 2.09983 A44 2.18914 -0.00007 -0.00005 -0.00009 -0.00015 2.18900 A45 2.02820 -0.00003 -0.00036 0.00033 -0.00003 2.02818 A46 2.14944 -0.00003 -0.00063 0.00032 -0.00032 2.14912 A47 1.93188 -0.00002 -0.00049 0.00041 -0.00008 1.93180 A48 1.93858 0.00008 0.00057 -0.00028 0.00028 1.93886 A49 1.98908 -0.00004 0.00054 -0.00060 -0.00005 1.98902 A50 2.19615 -0.00022 -0.00045 0.00023 -0.00022 2.19594 A51 2.09771 0.00026 -0.00009 0.00035 0.00026 2.09797 A52 1.93435 -0.00013 0.00044 -0.00058 -0.00014 1.93420 A53 2.09969 0.00015 -0.00095 0.00117 0.00022 2.09992 A54 2.24914 -0.00002 0.00052 -0.00060 -0.00008 2.24906 A55 1.99300 0.00007 -0.00004 0.00010 0.00006 1.99306 A56 2.07745 0.00003 0.00003 -0.00002 0.00001 2.07746 A57 2.21274 -0.00010 0.00001 -0.00008 -0.00007 2.21267 A58 2.12080 -0.00008 -0.00005 -0.00001 -0.00005 2.12075 A59 2.08848 0.00002 0.00006 -0.00006 -0.00000 2.08848 A60 2.07390 0.00006 -0.00001 0.00007 0.00005 2.07395 A61 2.10904 -0.00007 -0.00002 -0.00005 -0.00007 2.10897 A62 2.10107 0.00003 0.00024 -0.00025 -0.00001 2.10106 A63 2.07307 0.00004 -0.00022 0.00030 0.00008 2.07315 A64 2.09060 0.00001 -0.00024 0.00031 0.00007 2.09067 A65 2.09923 -0.00003 -0.00018 0.00017 -0.00001 2.09922 A66 2.09335 0.00002 0.00042 -0.00048 -0.00006 2.09330 A67 2.09322 0.00006 0.00047 -0.00052 -0.00005 2.09317 A68 2.09410 0.00015 -0.00003 0.00025 0.00022 2.09432 A69 2.09587 -0.00021 -0.00044 0.00026 -0.00017 2.09569 A70 2.09072 -0.00003 -0.00045 0.00050 0.00004 2.09076 A71 2.09304 0.00002 0.00051 -0.00057 -0.00006 2.09297 A72 2.09943 0.00001 -0.00006 0.00008 0.00002 2.09945 A73 2.10889 -0.00003 0.00026 -0.00031 -0.00005 2.10884 A74 2.07594 0.00002 0.00029 -0.00030 -0.00001 2.07593 A75 2.09835 0.00000 -0.00055 0.00061 0.00006 2.09841 A76 3.15172 -0.00091 -0.00793 -0.00816 -0.01609 3.13563 A77 3.14247 -0.00004 -0.00052 -0.00011 -0.00062 3.14185 D1 0.01021 -0.00002 -0.00160 0.00168 0.00009 0.01030 D2 3.12793 -0.00003 -0.00158 0.00113 -0.00046 3.12748 D3 -0.00934 0.00002 0.00198 -0.00200 -0.00002 -0.00936 D4 3.13682 0.00001 0.00062 -0.00052 0.00009 3.13691 D5 -0.81408 -0.00002 -0.00179 0.00024 -0.00155 -0.81563 D6 1.73745 -0.00001 -0.00010 -0.00219 -0.00229 1.73516 D7 2.95969 -0.00008 -0.00054 -0.00160 -0.00214 2.95755 D8 -0.00722 -0.00007 -0.00118 0.00055 -0.00063 -0.00785 D9 3.13384 0.00000 -0.00026 0.00033 0.00007 3.13391 D10 0.00719 0.00005 0.00075 -0.00032 0.00043 0.00762 D11 -3.13117 0.00002 -0.00175 0.00213 0.00039 -3.13078 D12 0.00055 -0.00003 -0.00056 0.00031 -0.00025 0.00030 D13 3.12590 0.00002 -0.00036 0.00095 0.00058 3.12648 D14 0.00423 0.00006 0.00110 -0.00055 0.00055 0.00478 D15 -3.13685 -0.00001 0.00020 -0.00033 -0.00013 -3.13698 D16 -0.00515 -0.00002 -0.00014 0.00002 -0.00012 -0.00527 D17 3.13336 0.00001 0.00224 -0.00232 -0.00008 3.13328 D18 -3.12823 -0.00007 -0.00038 -0.00068 -0.00106 -3.12930 D19 0.01027 -0.00004 0.00200 -0.00302 -0.00102 0.00925 D20 -0.86245 -0.00002 0.00378 -0.00413 -0.00035 -0.86281 D21 -3.01546 -0.00010 0.00341 -0.00393 -0.00052 -3.01598 D22 1.19782 -0.00008 0.00464 -0.00531 -0.00068 1.19715 D23 2.25895 0.00003 0.00404 -0.00336 0.00068 2.25963 D24 0.10594 -0.00004 0.00367 -0.00316 0.00051 0.10645 D25 -1.96396 -0.00003 0.00490 -0.00454 0.00035 -1.96360 D26 -0.00808 0.00001 0.00074 -0.00087 -0.00013 -0.00821 D27 -3.12729 0.00003 0.00074 -0.00035 0.00039 -3.12690 D28 0.00062 0.00001 0.00085 -0.00073 0.00011 0.00074 D29 -3.13950 -0.00001 0.00010 -0.00013 -0.00003 -3.13954 D30 1.14505 -0.00003 0.00096 -0.00262 -0.00166 1.14339 D31 -1.36080 -0.00005 -0.00153 0.00039 -0.00114 -1.36194 D32 -2.66834 -0.00009 -0.00081 -0.00051 -0.00131 -2.66965 D33 -3.02702 0.00005 0.00128 -0.00265 -0.00138 -3.02840 D34 0.75031 0.00003 -0.00122 0.00036 -0.00086 0.74946 D35 -0.55722 -0.00001 -0.00049 -0.00054 -0.00103 -0.55825 D36 -0.93064 -0.00002 0.00010 -0.00159 -0.00149 -0.93213 D37 2.84669 -0.00004 -0.00239 0.00142 -0.00097 2.84573 D38 1.53916 -0.00008 -0.00167 0.00053 -0.00114 1.53802 D39 -0.03705 -0.00008 -0.00196 0.00174 -0.00023 -0.03727 D40 -2.56470 -0.00013 -0.00398 0.00366 -0.00032 -2.56502 D41 2.45707 -0.00006 0.00057 -0.00139 -0.00083 2.45624 D42 -0.07059 -0.00010 -0.00145 0.00053 -0.00092 -0.07150 D43 0.09898 -0.00006 -0.00204 0.00144 -0.00059 0.09839 D44 2.67074 -0.00007 -0.00155 0.00127 -0.00028 2.67046 D45 -2.35865 -0.00006 -0.00115 0.00013 -0.00101 -2.35966 D46 0.21311 -0.00007 -0.00066 -0.00004 -0.00070 0.21241 D47 -2.87593 0.00000 -0.00054 0.00235 0.00181 -2.87412 D48 0.27993 0.00001 -0.00088 0.00294 0.00206 0.28198 D49 -0.27712 0.00003 0.00157 0.00011 0.00168 -0.27544 D50 2.87873 0.00004 0.00123 0.00070 0.00192 2.88065 D51 2.29276 0.00007 0.00015 0.00214 0.00229 2.29505 D52 -0.83457 0.00007 -0.00019 0.00273 0.00254 -0.83204 D53 0.06997 -0.00006 -0.00086 -0.00221 -0.00308 0.06690 D54 3.06936 -0.00003 0.00102 -0.00304 -0.00202 3.06735 D55 -2.48631 -0.00008 -0.00273 -0.00018 -0.00292 -2.48923 D56 0.51308 -0.00005 -0.00085 -0.00101 -0.00185 0.51122 D57 1.23533 -0.00006 -0.00153 -0.00200 -0.00353 1.23179 D58 -2.04847 -0.00003 0.00035 -0.00283 -0.00247 -2.05094 D59 -0.20399 0.00006 -0.00067 0.00018 -0.00048 -0.20447 D60 -2.55828 -0.00001 -0.00021 -0.00026 -0.00046 -2.55875 D61 2.31289 0.00009 -0.00192 0.00231 0.00039 2.31327 D62 -0.04140 0.00002 -0.00146 0.00187 0.00040 -0.04100 D63 3.13642 -0.00002 0.00078 -0.00107 -0.00031 3.13612 D64 -0.19927 0.00001 0.00023 -0.00042 -0.00021 -0.19947 D65 -0.01959 -0.00002 0.00112 -0.00167 -0.00055 -0.02014 D66 2.92791 0.00000 0.00057 -0.00102 -0.00045 2.92746 D67 -2.84142 0.00002 -0.00305 0.00232 -0.00075 -2.84217 D68 0.48457 0.00002 -0.00217 0.00062 -0.00156 0.48301 D69 0.49028 -0.00002 -0.00243 0.00158 -0.00087 0.48940 D70 -2.46692 -0.00002 -0.00154 -0.00011 -0.00167 -2.46859 D71 -0.25921 -0.00006 0.00317 -0.00259 0.00056 -0.25865 D72 2.68492 -0.00006 0.00228 -0.00083 0.00142 2.68634 D73 2.74159 0.00006 0.00057 0.00138 0.00194 2.74353 D74 -0.25283 0.00006 -0.00146 0.00232 0.00087 -0.25196 D75 -0.10744 0.00000 0.00106 0.00119 0.00226 -0.10518 D76 3.00892 -0.00001 0.00108 0.00059 0.00168 3.01060 D77 1.22780 0.00001 0.00171 0.00048 0.00219 1.22999 D78 -1.93903 -0.00001 0.00173 -0.00012 0.00161 -1.93742 D79 -2.70367 0.00003 0.00085 0.00119 0.00204 -2.70164 D80 0.41269 0.00002 0.00087 0.00059 0.00146 0.41414 D81 0.00708 -0.00002 -0.00204 0.00199 -0.00005 0.00703 D82 -3.13611 -0.00001 -0.00123 0.00134 0.00011 -3.13600 D83 -3.13957 -0.00001 -0.00053 0.00036 -0.00017 -3.13974 D84 0.00042 0.00000 0.00028 -0.00030 -0.00001 0.00041 D85 -3.11084 -0.00001 0.00020 -0.00154 -0.00133 -3.11217 D86 0.03093 -0.00001 0.00007 -0.00143 -0.00135 0.02958 D87 0.03242 -0.00002 -0.00064 -0.00085 -0.00150 0.03092 D88 -3.10899 -0.00003 -0.00078 -0.00074 -0.00152 -3.11051 D89 -3.13981 -0.00000 -0.00001 -0.00009 -0.00010 -3.13991 D90 0.00389 -0.00001 -0.00000 -0.00019 -0.00019 0.00370 D91 0.00160 -0.00000 0.00012 -0.00020 -0.00008 0.00152 D92 -3.13788 -0.00000 0.00013 -0.00030 -0.00017 -3.13805 D93 3.14037 0.00000 0.00001 0.00008 0.00009 3.14046 D94 -0.00099 0.00000 0.00005 0.00002 0.00007 -0.00092 D95 -0.00104 0.00000 -0.00011 0.00019 0.00007 -0.00097 D96 3.14078 -0.00000 -0.00008 0.00013 0.00005 3.14083 D97 -0.00103 -0.00000 -0.00005 0.00007 0.00003 -0.00100 D98 -3.14147 -0.00000 -0.00002 0.00001 -0.00001 -3.14148 D99 3.13849 0.00000 -0.00006 0.00017 0.00012 3.13861 D100 -0.00195 0.00000 -0.00003 0.00011 0.00008 -0.00188 D101 -0.00012 0.00000 -0.00003 0.00007 0.00004 -0.00008 D102 -3.14111 0.00001 -0.00006 0.00012 0.00006 -3.14105 D103 3.14033 0.00000 -0.00006 0.00013 0.00007 3.14040 D104 -0.00066 0.00001 -0.00008 0.00019 0.00010 -0.00056 D105 0.00067 -0.00000 0.00003 -0.00008 -0.00004 0.00062 D106 -3.14137 -0.00000 0.00006 -0.00009 -0.00003 -3.14139 D107 -3.14153 -0.00000 0.00006 -0.00013 -0.00007 3.14159 D108 -0.00037 -0.00000 0.00009 -0.00014 -0.00005 -0.00043 D109 -0.00008 -0.00000 0.00004 -0.00005 -0.00001 -0.00009 D110 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D111 -3.14123 -0.00000 0.00001 -0.00004 -0.00003 -3.14126 D112 0.00013 0.00000 -0.00003 0.00002 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000907 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.028729 0.000006 NO RMS Displacement 0.003352 0.000004 NO Predicted change in Energy=-1.309638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703467 5.285689 7.303137 2 9 0 -1.136157 7.897707 3.781074 3 9 0 3.820888 9.712141 3.914016 4 8 0 3.136118 5.679502 4.873527 5 1 0 3.378204 5.430213 3.955665 6 7 0 5.351389 7.383920 0.976819 7 7 0 4.507586 5.992971 2.527799 8 7 0 5.006860 7.106584 3.116104 9 7 0 2.012007 7.547613 8.468109 10 7 0 -0.430933 9.362438 15.445863 11 6 0 4.735075 6.209488 1.246479 12 6 0 5.500109 7.921692 2.174402 13 6 0 4.930036 7.265938 4.559013 14 6 0 3.523977 6.991094 5.053818 15 6 0 2.378426 8.044975 4.910383 16 6 0 1.038115 7.525461 4.553765 17 6 0 0.081889 8.360271 4.113361 18 6 0 0.277379 9.791256 4.221662 19 6 0 1.553934 10.219181 4.199164 20 6 0 2.587736 9.398023 4.373807 21 6 0 3.028187 7.619646 6.285736 22 6 0 2.276693 6.931719 7.355275 23 6 0 1.065138 5.489919 8.882030 24 6 0 1.322737 6.745905 9.350881 25 6 0 0.940003 7.293214 10.665565 26 6 0 0.269856 6.513996 11.615141 27 6 0 -0.084392 7.042377 12.843662 28 6 0 0.230188 8.371047 13.145148 29 6 0 0.900335 9.159188 12.205924 30 6 0 1.249451 8.620196 10.979340 31 6 0 -0.134258 8.923090 14.417367 32 1 0 4.446090 5.496010 0.488092 33 1 0 5.946592 8.878502 2.401176 34 1 0 0.833116 6.469494 4.664420 35 1 0 -0.577750 10.410260 4.486568 36 1 0 3.632517 8.425040 6.689322 37 1 0 0.546071 4.678303 9.369153 38 1 0 0.020515 5.481532 11.399659 39 1 0 -0.603175 6.430659 13.572463 40 1 0 1.144246 10.188977 12.439873 41 1 0 1.768553 9.224520 10.246276 42 1 0 5.264627 8.268246 4.807142 43 1 0 5.593555 6.537999 5.032822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224082 0.000000 3 F 5.963480 5.280354 0.000000 4 O 2.847908 4.936215 4.201398 0.000000 5 H 3.745825 5.147666 4.304952 0.981439 0.000000 6 N 7.598172 7.086330 4.048478 4.795498 4.072339 7 N 5.582757 6.086916 4.028073 2.735256 1.905518 8 N 5.635540 6.229344 2.971888 2.936797 2.483466 9 N 2.562939 5.657014 5.356957 4.204103 5.168368 10 N 9.353049 11.777525 12.295681 11.749985 12.727788 11 C 6.835727 6.614047 4.496673 3.999129 3.128587 12 C 6.904124 6.828030 3.008613 4.230975 3.725969 13 C 4.675719 6.148416 2.762270 2.415335 2.478325 14 C 3.358884 4.915147 2.965029 1.379570 1.914037 15 C 3.714095 3.694499 2.419274 2.484133 2.957706 16 C 3.608091 2.337323 3.596480 2.812726 3.197468 17 C 4.717758 1.344626 3.980879 4.134330 4.413139 18 C 5.641751 2.403692 3.557718 5.050132 5.357664 19 C 5.830639 3.577797 2.340402 4.854560 5.130445 20 C 5.125836 4.058283 1.353049 3.791812 4.067332 21 C 2.870078 4.867485 3.260669 2.402112 3.216420 22 C 1.743766 5.035434 4.685888 2.909592 3.876235 23 C 1.715248 6.054989 7.078310 4.515860 5.442694 24 C 2.543706 6.196415 6.678234 4.946944 5.921516 25 C 3.989856 7.216098 7.728785 6.401147 7.378235 26 C 4.707160 8.078622 9.063404 7.373005 8.336906 27 C 6.081102 9.163422 10.105316 8.703571 9.673941 28 C 6.768979 9.475064 9.995271 9.171071 10.149144 29 C 6.299709 8.758809 8.808582 8.418490 9.386792 30 C 4.983927 7.617621 7.597594 7.034780 8.002474 31 C 8.198792 10.732471 11.251051 10.597221 11.575180 32 H 7.349222 6.911828 5.468418 4.580583 3.628880 33 H 7.412263 7.282267 2.739025 4.923910 4.572061 34 H 3.020221 2.588075 4.472656 2.443692 2.838998 35 H 6.276802 2.668794 4.490345 6.026825 6.382186 36 H 3.735442 5.610369 3.065034 3.328888 4.062824 37 H 2.444771 6.664914 8.113105 5.284069 6.155664 38 H 4.433078 8.075805 9.400837 7.234402 8.166381 39 H 6.777610 9.915019 11.118725 9.498317 10.456342 40 H 7.123273 9.242563 8.948856 9.030643 9.980892 41 H 4.917387 7.210868 6.674381 6.580563 7.520607 42 H 5.273282 6.493085 2.228651 3.352097 3.512554 43 H 4.674975 6.978876 3.803847 2.607948 2.700970 6 7 8 9 10 6 N 0.000000 7 N 2.247728 0.000000 8 N 2.184526 1.354810 0.000000 9 N 8.203517 6.628129 6.148789 0.000000 10 N 15.706783 14.234418 13.663141 7.612529 0.000000 11 C 1.353458 1.319247 2.091446 7.833110 15.435389 12 C 1.321181 2.197716 1.339589 7.205383 14.607693 13 C 3.608819 2.434078 1.453713 4.886232 12.314983 14 C 4.485049 2.888685 2.442748 3.775335 11.369221 15 C 4.974780 3.797466 3.317934 3.610962 10.982920 16 C 5.605257 4.300033 4.241847 4.033738 11.143177 17 C 6.209572 5.263545 5.178957 4.832142 11.388280 18 C 6.486127 5.932182 5.549569 5.106386 11.254700 19 C 5.730871 5.420181 4.773257 5.056777 11.452595 20 C 4.820157 4.322955 3.561554 4.529767 11.476239 21 C 5.799778 4.353938 3.771597 2.408436 9.945389 22 C 7.095276 5.400245 5.045291 1.299148 8.871147 23 C 9.189752 7.244291 7.169148 2.302606 7.766501 24 C 9.314613 7.567338 7.250882 1.377358 6.860788 25 C 10.646142 8.980061 8.577209 2.458195 5.386317 26 C 11.821702 10.040399 9.748026 3.742628 4.824848 27 C 13.057041 11.340394 10.979542 4.878075 3.503459 28 C 13.238933 11.690999 11.180214 5.072240 2.590990 29 C 12.208860 10.802929 10.183396 4.219508 3.508674 30 C 10.881392 9.431134 8.845316 2.835173 4.829539 31 C 14.598277 13.095577 12.547882 6.472408 1.157086 32 H 2.150029 2.100276 3.132868 8.591537 16.200912 33 H 2.148683 3.226927 2.129298 7.352543 14.528278 34 H 5.903335 4.277142 4.497033 4.125552 11.234165 35 H 7.525407 7.014973 6.631766 5.545652 11.010251 36 H 6.055670 4.898874 4.049078 2.561252 9.698833 37 H 10.042047 8.014117 8.055794 3.345712 7.734473 38 H 11.860561 9.955163 9.804169 4.102282 5.624678 39 H 13.964805 12.177686 11.885488 5.843046 3.483479 40 H 12.528767 11.276867 10.552422 4.848167 3.492897 41 H 10.106797 8.804549 8.112437 2.456250 5.647342 42 H 3.932039 3.308381 2.067731 4.949902 12.116891 43 H 4.150348 2.784156 2.083581 5.064386 12.357319 11 12 13 14 15 11 C 0.000000 12 C 2.092357 0.000000 13 C 3.482381 2.537985 0.000000 14 C 4.071056 3.614159 1.515709 0.000000 15 C 4.727262 4.152794 2.690924 1.563178 0.000000 16 C 5.132001 5.072254 3.900567 2.591353 1.481048 17 C 5.873416 5.771397 4.990059 3.821920 2.451272 18 C 6.446071 5.912990 5.304550 4.367354 2.817486 19 C 5.908946 4.995039 4.499911 3.877118 2.431623 20 C 4.955602 3.936858 3.172767 2.670630 1.470531 21 C 5.504191 4.806734 2.593012 1.469186 1.579458 22 C 6.624398 6.181578 3.869239 2.618386 2.688342 23 C 8.502226 8.400879 6.064664 4.791098 4.901735 24 C 8.809831 8.386582 6.020385 4.834287 4.745533 25 C 10.212552 9.658644 7.294593 6.185459 5.979659 26 C 11.293364 10.884150 8.489502 7.339475 7.193312 27 C 12.586326 12.074475 9.686582 8.585140 8.367053 28 C 12.905219 12.179132 9.850459 8.844373 8.516607 29 C 11.979791 11.104988 8.848623 7.920653 7.526695 30 C 10.615539 9.802190 7.523384 6.552805 6.199814 31 C 14.301969 13.514403 11.206265 10.236765 9.872558 32 H 1.080609 3.136643 4.465339 4.891975 5.507188 33 H 3.150355 1.079935 2.879237 4.058063 4.441025 34 H 5.193766 5.485425 4.174947 2.768471 2.220500 35 H 7.508047 6.962719 6.342532 5.369975 3.809615 36 H 5.979033 4.911798 2.750507 2.177809 2.209483 37 H 9.266613 9.318074 7.003745 5.730536 5.879850 38 H 11.218024 11.003895 8.607087 7.404237 7.364895 39 H 13.434125 13.014955 10.609260 9.482341 9.302020 40 H 12.410579 11.379545 9.218694 8.393056 7.925476 41 H 9.944195 8.987604 6.795291 5.918727 5.498638 42 H 4.146954 2.665872 1.085421 2.172977 2.896665 43 H 3.896319 3.177091 1.093000 2.118700 3.552890 16 17 18 19 20 16 C 0.000000 17 C 1.343589 0.000000 18 C 2.413056 1.448331 0.000000 19 C 2.765490 2.372724 1.346557 0.000000 20 C 2.437252 2.724707 2.348516 1.331746 0.000000 21 C 2.639882 3.734757 4.067337 3.644829 2.648035 22 C 3.120106 4.167485 4.689748 4.614198 3.881823 23 C 4.783099 5.652070 6.390703 6.673385 6.157568 24 C 4.868371 5.619386 6.056056 6.217498 5.779724 25 C 6.116997 6.693754 6.942850 7.124081 6.836041 26 C 7.174700 7.727921 8.087275 8.388919 8.131857 27 C 8.379485 8.830778 9.056825 9.354332 9.188458 28 C 8.670618 9.033011 9.035918 9.230305 9.140521 29 C 7.825828 8.172985 8.033431 8.103022 8.015386 30 C 6.521588 6.969392 6.926941 6.972822 6.784474 31 C 10.030876 10.321629 10.240876 10.437505 10.416713 32 H 5.680023 6.355535 7.054562 6.666706 5.811882 33 H 5.527884 6.131466 6.023891 4.932102 3.929769 34 H 1.081358 2.107854 3.396908 3.846582 3.426285 35 H 3.307204 2.185603 1.088387 2.159441 3.325303 36 H 3.478615 4.387109 4.383245 3.706796 2.720270 37 H 5.615726 6.433949 7.260244 7.644992 7.169214 38 H 7.216607 7.834606 8.376356 8.754645 8.443466 39 H 9.231973 9.678188 9.975292 10.337540 10.178528 40 H 8.324439 8.590900 8.273369 8.250942 8.232296 41 H 5.985400 6.419065 6.232235 6.132126 5.931868 42 H 4.298759 5.229777 5.247378 4.236157 2.937672 43 H 4.685788 5.877461 6.285172 5.528529 4.201070 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889736 2.424383 0.000000 24 C 3.614844 2.219685 1.365167 0.000000 25 C 4.863124 3.588236 2.539395 1.474593 0.000000 26 C 6.101919 4.727404 3.025080 2.507831 1.399276 27 C 7.282018 5.975731 4.407502 3.777225 2.420002 28 C 7.446136 6.307336 5.212698 4.269802 2.795334 29 C 6.476617 5.512239 4.953682 3.762131 2.419946 30 C 5.118097 4.127957 3.772441 2.483991 1.398246 31 C 8.821760 7.723431 6.623079 5.703705 4.229250 32 H 6.335058 7.343415 9.049258 9.479800 10.913457 33 H 5.019124 6.465386 8.792755 8.615474 9.791792 34 H 2.961394 3.088409 4.336085 4.720069 6.058356 35 H 4.901766 5.336438 6.799185 6.379725 7.085164 36 H 1.084783 2.124090 4.473739 3.903649 4.933677 37 H 4.931517 3.482620 1.079556 2.208738 2.945102 38 H 6.306333 4.852878 2.725760 2.737136 2.160218 39 H 8.227811 6.870090 5.066401 4.650836 3.402272 40 H 6.929943 6.143721 5.894544 4.629090 3.402253 41 H 4.455129 3.724652 4.037722 2.672829 2.142951 42 H 2.758366 4.148136 6.477617 6.204964 7.346712 43 H 3.053009 4.068215 6.035017 6.076902 7.345317 26 27 28 29 30 26 C 0.000000 27 C 1.383452 0.000000 28 C 2.406477 1.398291 0.000000 29 C 2.782727 2.420183 1.397285 0.000000 30 C 2.408304 2.782866 2.406594 1.384523 0.000000 31 C 3.717460 2.452777 1.433915 2.452877 3.718390 32 H 11.928473 13.250533 13.647005 12.778844 11.403742 33 H 11.077607 12.197935 12.180628 11.030710 9.783391 34 H 6.973648 8.250455 8.712186 8.007075 6.684091 35 H 8.167978 9.023694 8.932086 7.958541 6.978473 36 H 6.262849 7.321412 7.297702 6.199733 4.911349 37 H 2.913851 4.249535 5.290963 5.315177 4.315781 38 H 1.083783 2.128940 3.382305 3.866432 3.396787 39 H 2.144816 1.083737 2.154576 3.401888 3.866598 40 H 3.866552 3.402012 2.153551 1.083831 2.145996 41 H 3.386270 3.865432 3.390935 2.144362 1.082616 42 H 8.624036 9.731414 9.740559 8.636133 7.371671 43 H 8.465771 9.669679 9.896242 8.963835 7.652964 31 32 33 34 35 31 C 0.000000 32 H 15.058193 0.000000 33 H 13.467277 4.165652 0.000000 34 H 10.103263 5.607403 6.088779 0.000000 35 H 10.051324 8.085582 7.018702 4.189488 0.000000 36 H 8.611581 6.906256 4.893747 3.970017 5.149715 37 H 6.630651 9.734066 9.765244 5.042348 7.613011 38 H 4.579829 11.774899 11.297366 6.855643 8.511234 39 H 2.673193 14.055939 13.179113 9.023174 9.919241 40 H 2.673485 13.257873 11.205147 8.624908 8.140596 41 H 4.594513 10.783930 8.895017 6.294627 6.331299 42 H 11.042337 5.197065 2.574132 4.784785 6.230919 43 H 11.250164 4.801770 3.539513 4.775164 7.306012 36 37 38 39 40 36 H 0.000000 37 H 5.544879 0.000000 38 H 6.625562 2.245962 0.000000 39 H 8.324438 4.696737 2.451715 0.000000 40 H 6.509363 6.336771 4.950237 4.296649 0.000000 41 H 4.094564 4.788726 4.289043 4.949169 2.476248 42 H 2.496191 7.480936 8.872867 10.706945 8.883993 43 H 3.185998 6.909365 8.527105 10.551609 9.380320 41 42 43 41 H 0.000000 42 H 6.536144 0.000000 43 H 7.002010 1.775636 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195475 0.0637533 0.0615975 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1084124094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.001492 0.001155 -0.001376 Rot= 1.000000 -0.000058 0.000041 -0.000004 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2243 188. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2019 758. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11688389 A.U. after 11 cycles NFock= 11 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 -0.000011505 0.000035790 -0.000028820 2 9 0.000307362 0.000145830 0.000047163 3 9 0.000363514 0.000075561 -0.000039248 4 8 -0.000076790 -0.000086896 0.000265744 5 1 0.000056167 0.000008071 -0.000067647 6 7 0.000089239 0.000085158 0.000234087 7 7 0.000036926 -0.000162531 -0.000093761 8 7 -0.000036060 0.000148325 0.000187665 9 7 0.000051220 0.000022015 -0.000160853 10 7 -0.000104570 0.000495026 0.000625787 11 6 -0.000002142 0.000091005 0.000028764 12 6 0.000020107 -0.000020557 -0.000572436 13 6 0.000239398 -0.000095253 -0.000087396 14 6 -0.000156135 0.000143301 0.000082737 15 6 -0.000064142 -0.000037339 0.000067395 16 6 0.000259988 0.000041355 0.000078642 17 6 -0.000558356 -0.000159275 -0.000189262 18 6 0.000037677 0.000093152 0.000075847 19 6 0.000159814 -0.000236971 -0.000185974 20 6 -0.000502622 0.000119069 0.000200565 21 6 -0.000004399 -0.000089156 -0.000172818 22 6 0.000004655 0.000201793 0.000063574 23 6 -0.000002735 -0.000148365 0.000038007 24 6 -0.000081497 -0.000091828 0.000020634 25 6 -0.000038899 -0.000122615 -0.000017506 26 6 -0.000065720 -0.000040349 0.000106431 27 6 -0.000025827 -0.000138197 -0.000038728 28 6 0.000138145 0.000301694 -0.000095780 29 6 0.000053005 -0.000081952 -0.000177233 30 6 0.000056775 0.000309452 0.000135106 31 6 -0.000002108 -0.000741555 -0.000571916 32 1 0.000000443 0.000013101 0.000045866 33 1 -0.000034840 -0.000035637 0.000028057 34 1 -0.000008429 0.000031085 0.000060464 35 1 -0.000027758 -0.000028727 0.000051476 36 1 0.000025856 -0.000066218 -0.000020098 37 1 0.000004751 0.000046726 0.000045159 38 1 -0.000006798 0.000030661 0.000015980 39 1 -0.000004604 -0.000014914 -0.000010866 40 1 0.000011767 0.000023886 -0.000009199 41 1 -0.000021610 -0.000025711 0.000032390 42 1 0.000061091 -0.000053743 0.000006403 43 1 -0.000140354 0.000015736 -0.000004399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741555 RMS 0.000174787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771023 RMS 0.000094401 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= -6.15D-06 DEPred=-1.31D-05 R= 4.69D-01 Trust test= 4.69D-01 RLast= 2.04D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00320 0.01024 0.01068 0.01100 0.01161 Eigenvalues --- 0.01441 0.01591 0.01632 0.01649 0.01685 Eigenvalues --- 0.01760 0.01803 0.01875 0.01984 0.02069 Eigenvalues --- 0.02115 0.02123 0.02145 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02268 0.02338 0.02398 0.02488 0.02518 Eigenvalues --- 0.02539 0.02560 0.02584 0.02748 0.02902 Eigenvalues --- 0.03260 0.04595 0.05390 0.05627 0.06467 Eigenvalues --- 0.08282 0.09138 0.09256 0.10933 0.12459 Eigenvalues --- 0.12889 0.15771 0.15860 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16089 Eigenvalues --- 0.16270 0.17515 0.17905 0.20421 0.20829 Eigenvalues --- 0.22007 0.22523 0.22916 0.23196 0.23362 Eigenvalues --- 0.23767 0.24055 0.24208 0.24505 0.24636 Eigenvalues --- 0.24882 0.24977 0.25000 0.25739 0.25914 Eigenvalues --- 0.29205 0.29789 0.30406 0.30558 0.31252 Eigenvalues --- 0.33052 0.33235 0.33514 0.34500 0.34927 Eigenvalues --- 0.34994 0.35241 0.35268 0.35373 0.35418 Eigenvalues --- 0.35464 0.35475 0.35623 0.35670 0.35805 Eigenvalues --- 0.35926 0.35991 0.36057 0.39554 0.40342 Eigenvalues --- 0.41454 0.42147 0.42737 0.45959 0.46294 Eigenvalues --- 0.46981 0.47074 0.48071 0.48654 0.49012 Eigenvalues --- 0.50079 0.50184 0.51504 0.52031 0.53576 Eigenvalues --- 0.54743 0.55622 0.56574 0.58632 0.59951 Eigenvalues --- 0.62256 0.64829 1.40957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.31553294D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93822 0.15603 0.12617 -0.22028 -0.06682 RFO-DIIS coefs: 0.06668 Iteration 1 RMS(Cart)= 0.00167690 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00005 -0.00007 0.00010 0.00003 3.29527 R2 3.24135 -0.00001 0.00014 -0.00010 0.00004 3.24139 R3 2.54097 -0.00034 -0.00017 -0.00029 -0.00046 2.54051 R4 2.55689 0.00036 0.00021 0.00034 0.00056 2.55745 R5 1.85465 0.00008 0.00041 -0.00015 0.00026 1.85491 R6 2.60701 0.00005 -0.00019 0.00012 -0.00007 2.60694 R7 2.55767 -0.00002 -0.00021 0.00007 -0.00014 2.55753 R8 2.49667 -0.00029 -0.00020 -0.00022 -0.00042 2.49625 R9 2.56022 0.00008 0.00012 0.00004 0.00016 2.56038 R10 2.49302 -0.00003 0.00008 -0.00008 -0.00001 2.49301 R11 2.53146 0.00026 0.00017 0.00023 0.00040 2.53185 R12 2.74712 0.00013 -0.00026 0.00043 0.00017 2.74729 R13 2.45503 -0.00009 -0.00011 -0.00004 -0.00015 2.45488 R14 2.60283 0.00017 -0.00023 0.00041 0.00018 2.60301 R15 2.18657 0.00077 -0.00096 0.00099 0.00003 2.18660 R16 2.04205 -0.00004 0.00009 -0.00014 -0.00005 2.04201 R17 2.04078 -0.00004 0.00008 -0.00012 -0.00004 2.04074 R18 2.86427 0.00029 -0.00004 0.00066 0.00062 2.86489 R19 2.05115 -0.00003 -0.00005 0.00002 -0.00003 2.05112 R20 2.06547 -0.00010 0.00025 -0.00036 -0.00012 2.06535 R21 2.95398 0.00005 0.00072 -0.00033 0.00039 2.95437 R22 2.77636 -0.00011 -0.00003 -0.00032 -0.00035 2.77601 R23 2.79877 -0.00009 -0.00008 -0.00019 -0.00028 2.79850 R24 2.77890 -0.00002 0.00018 -0.00035 -0.00017 2.77874 R25 2.98474 -0.00012 0.00039 -0.00037 0.00001 2.98476 R26 2.53902 0.00016 0.00006 0.00019 0.00025 2.53927 R27 2.04347 -0.00002 0.00005 -0.00008 -0.00003 2.04344 R28 2.73695 0.00002 -0.00038 0.00016 -0.00022 2.73673 R29 2.54462 0.00004 0.00011 0.00008 0.00019 2.54482 R30 2.05675 0.00002 0.00009 -0.00000 0.00009 2.05684 R31 2.51664 -0.00018 0.00011 -0.00016 -0.00005 2.51658 R32 2.79136 -0.00003 0.00000 -0.00007 -0.00007 2.79130 R33 2.04994 -0.00004 0.00012 -0.00017 -0.00005 2.04990 R34 2.57979 -0.00001 0.00002 -0.00002 0.00000 2.57979 R35 2.04006 -0.00002 0.00009 -0.00008 0.00001 2.04007 R36 2.78658 -0.00000 -0.00004 0.00001 -0.00003 2.78655 R37 2.64425 0.00005 -0.00013 0.00016 0.00002 2.64427 R38 2.64230 0.00020 -0.00018 0.00045 0.00026 2.64257 R39 2.61435 -0.00014 0.00008 -0.00028 -0.00020 2.61415 R40 2.04805 -0.00003 0.00015 -0.00015 0.00001 2.04806 R41 2.64239 0.00009 -0.00011 0.00023 0.00012 2.64250 R42 2.04797 0.00000 0.00008 -0.00004 0.00004 2.04801 R43 2.64049 0.00006 -0.00008 0.00012 0.00004 2.64053 R44 2.70971 -0.00002 0.00012 -0.00010 0.00002 2.70972 R45 2.61637 -0.00018 0.00012 -0.00035 -0.00024 2.61613 R46 2.04814 0.00002 0.00007 0.00001 0.00008 2.04822 R47 2.04585 -0.00005 0.00009 -0.00015 -0.00006 2.04579 A1 1.55322 0.00007 -0.00022 0.00036 0.00014 1.55336 A2 1.86958 -0.00007 0.00028 -0.00080 -0.00052 1.86906 A3 1.79657 0.00001 0.00027 -0.00025 0.00002 1.79658 A4 1.79600 -0.00005 0.00013 -0.00015 -0.00002 1.79598 A5 1.90772 -0.00011 -0.00017 -0.00010 -0.00027 1.90745 A6 2.09628 -0.00000 0.00007 -0.00013 -0.00006 2.09622 A7 2.27906 0.00011 0.00010 0.00026 0.00036 2.27941 A8 1.95521 -0.00003 0.00011 -0.00013 -0.00002 1.95519 A9 1.99813 0.00008 -0.00019 0.00030 0.00011 1.99824 A10 2.15900 -0.00002 -0.00002 0.00003 0.00002 2.15902 A11 2.12605 -0.00007 0.00020 -0.00033 -0.00013 2.12593 A12 1.92633 0.00006 -0.00005 0.00020 0.00016 1.92649 A13 2.21119 0.00001 -0.00017 0.00017 -0.00000 2.21119 A14 2.14565 -0.00007 0.00022 -0.00037 -0.00015 2.14550 A15 1.93176 0.00023 -0.00027 0.00096 0.00069 1.93244 A16 1.88792 -0.00010 0.00012 -0.00021 -0.00009 1.88784 A17 1.90200 -0.00001 -0.00028 0.00030 0.00002 1.90203 A18 1.95927 -0.00002 0.00009 -0.00004 0.00005 1.95932 A19 1.87640 -0.00013 0.00012 -0.00076 -0.00064 1.87576 A20 1.90580 0.00003 0.00021 -0.00025 -0.00005 1.90576 A21 1.97201 -0.00001 -0.00056 0.00045 -0.00011 1.97190 A22 2.00749 -0.00003 -0.00002 0.00048 0.00046 2.00795 A23 2.00584 -0.00011 0.00030 -0.00121 -0.00091 2.00493 A24 2.12659 0.00007 0.00078 -0.00064 0.00015 2.12673 A25 2.10505 0.00010 -0.00017 0.00062 0.00045 2.10550 A26 2.03622 -0.00003 -0.00063 0.00020 -0.00043 2.03579 A27 2.15256 0.00005 0.00090 -0.00079 0.00010 2.15267 A28 1.94303 -0.00000 0.00021 0.00020 0.00040 1.94344 A29 2.08002 -0.00006 -0.00023 0.00017 -0.00007 2.07996 A30 2.10244 0.00007 -0.00026 0.00010 -0.00015 2.10229 A31 2.10023 0.00008 -0.00015 0.00037 0.00022 2.10045 A32 2.08227 -0.00005 0.00020 -0.00029 -0.00008 2.08219 A33 2.10060 -0.00003 -0.00006 -0.00008 -0.00014 2.10045 A34 2.10826 0.00011 -0.00006 0.00031 0.00025 2.10851 A35 2.07218 0.00003 -0.00016 0.00012 -0.00004 2.07214 A36 2.08669 -0.00013 0.00011 -0.00033 -0.00021 2.08648 A37 2.02717 -0.00001 0.00069 -0.00021 0.00048 2.02765 A38 2.06471 -0.00003 -0.00028 -0.00014 -0.00042 2.06429 A39 2.17507 0.00004 -0.00035 0.00026 -0.00009 2.17498 A40 2.13860 0.00008 -0.00070 0.00043 -0.00028 2.13832 A41 2.05706 -0.00005 0.00033 -0.00070 -0.00037 2.05669 A42 2.11739 0.00005 -0.00066 0.00058 -0.00008 2.11730 A43 2.09983 -0.00000 0.00047 0.00007 0.00053 2.10036 A44 2.18900 -0.00008 0.00017 -0.00055 -0.00039 2.18861 A45 2.02818 0.00000 0.00027 -0.00036 -0.00009 2.02809 A46 2.14912 -0.00008 -0.00018 -0.00012 -0.00030 2.14882 A47 1.93180 0.00002 -0.00025 0.00045 0.00020 1.93200 A48 1.93886 0.00006 -0.00017 0.00048 0.00032 1.93918 A49 1.98902 -0.00002 0.00014 -0.00018 -0.00004 1.98898 A50 2.19594 -0.00016 0.00016 -0.00059 -0.00043 2.19550 A51 2.09797 0.00018 -0.00028 0.00075 0.00047 2.09844 A52 1.93420 -0.00008 0.00019 -0.00038 -0.00020 1.93401 A53 2.09992 0.00010 -0.00000 0.00041 0.00041 2.10033 A54 2.24906 -0.00002 -0.00018 -0.00004 -0.00022 2.24884 A55 1.99306 0.00005 -0.00019 0.00033 0.00013 1.99319 A56 2.07746 0.00002 -0.00010 0.00012 0.00002 2.07748 A57 2.21267 -0.00008 0.00030 -0.00045 -0.00016 2.21251 A58 2.12075 -0.00007 0.00024 -0.00037 -0.00013 2.12062 A59 2.08848 0.00002 -0.00010 0.00012 0.00002 2.08850 A60 2.07395 0.00004 -0.00014 0.00025 0.00011 2.07406 A61 2.10897 -0.00002 0.00009 -0.00015 -0.00006 2.10892 A62 2.10106 0.00002 -0.00018 0.00021 0.00003 2.10109 A63 2.07315 -0.00001 0.00009 -0.00006 0.00003 2.07318 A64 2.09067 -0.00003 0.00018 -0.00018 -0.00001 2.09066 A65 2.09922 -0.00000 0.00016 -0.00016 -0.00000 2.09922 A66 2.09330 0.00003 -0.00034 0.00035 0.00001 2.09330 A67 2.09317 0.00007 -0.00039 0.00043 0.00004 2.09321 A68 2.09432 -0.00015 0.00015 -0.00028 -0.00014 2.09419 A69 2.09569 0.00008 0.00024 -0.00014 0.00010 2.09579 A70 2.09076 -0.00001 0.00029 -0.00025 0.00005 2.09081 A71 2.09297 0.00002 -0.00035 0.00032 -0.00003 2.09294 A72 2.09945 -0.00001 0.00006 -0.00007 -0.00001 2.09944 A73 2.10884 -0.00005 -0.00004 -0.00010 -0.00013 2.10871 A74 2.07593 0.00003 -0.00023 0.00024 0.00000 2.07593 A75 2.09841 0.00002 0.00027 -0.00014 0.00013 2.09854 A76 3.13563 0.00050 0.00131 0.00420 0.00551 3.14114 A77 3.14185 0.00000 0.00001 -0.00038 -0.00036 3.14149 D1 0.01030 -0.00002 -0.00133 0.00047 -0.00086 0.00944 D2 3.12748 -0.00003 -0.00060 -0.00060 -0.00120 3.12627 D3 -0.00936 0.00003 0.00130 -0.00032 0.00098 -0.00838 D4 3.13691 0.00001 0.00048 -0.00001 0.00047 3.13738 D5 -0.81563 -0.00000 -0.00111 0.00007 -0.00104 -0.81667 D6 1.73516 0.00007 -0.00054 0.00027 -0.00027 1.73489 D7 2.95755 -0.00002 -0.00045 0.00001 -0.00044 2.95711 D8 -0.00785 -0.00003 -0.00005 -0.00095 -0.00100 -0.00884 D9 3.13391 -0.00000 0.00023 -0.00018 0.00005 3.13397 D10 0.00762 0.00002 -0.00040 0.00092 0.00053 0.00814 D11 -3.13078 0.00001 0.00098 -0.00056 0.00043 -3.13036 D12 0.00030 -0.00001 -0.00068 0.00004 -0.00064 -0.00034 D13 3.12648 0.00002 -0.00044 0.00124 0.00080 3.12727 D14 0.00478 0.00002 0.00045 0.00058 0.00103 0.00581 D15 -3.13698 0.00000 0.00018 -0.00018 -0.00000 -3.13698 D16 -0.00527 -0.00001 0.00071 -0.00064 0.00006 -0.00520 D17 3.13328 0.00001 -0.00061 0.00077 0.00016 3.13344 D18 -3.12930 -0.00004 0.00044 -0.00200 -0.00156 -3.13086 D19 0.00925 -0.00003 -0.00088 -0.00059 -0.00147 0.00778 D20 -0.86281 -0.00002 0.00131 -0.00357 -0.00226 -0.86507 D21 -3.01598 -0.00008 0.00129 -0.00400 -0.00271 -3.01869 D22 1.19715 -0.00005 0.00112 -0.00374 -0.00262 1.19453 D23 2.25963 0.00001 0.00160 -0.00208 -0.00049 2.25914 D24 0.10645 -0.00004 0.00158 -0.00251 -0.00094 0.10552 D25 -1.96360 -0.00002 0.00141 -0.00226 -0.00085 -1.96445 D26 -0.00821 0.00001 0.00097 -0.00049 0.00049 -0.00772 D27 -3.12690 0.00002 0.00028 0.00054 0.00082 -3.12608 D28 0.00074 0.00001 0.00006 0.00024 0.00030 0.00104 D29 -3.13954 -0.00000 -0.00028 0.00005 -0.00023 -3.13976 D30 1.14339 0.00007 0.00150 0.00040 0.00190 1.14529 D31 -1.36194 0.00002 0.00123 -0.00028 0.00096 -1.36098 D32 -2.66965 -0.00001 0.00097 -0.00028 0.00070 -2.66895 D33 -3.02840 0.00008 0.00153 0.00078 0.00231 -3.02609 D34 0.74946 0.00004 0.00126 0.00010 0.00137 0.75082 D35 -0.55825 0.00001 0.00100 0.00011 0.00111 -0.55714 D36 -0.93213 0.00002 0.00192 -0.00006 0.00186 -0.93026 D37 2.84573 -0.00002 0.00165 -0.00073 0.00092 2.84665 D38 1.53802 -0.00005 0.00139 -0.00073 0.00066 1.53868 D39 -0.03727 -0.00006 0.00036 -0.00172 -0.00136 -0.03863 D40 -2.56502 -0.00008 -0.00053 -0.00108 -0.00161 -2.56663 D41 2.45624 -0.00001 0.00047 -0.00105 -0.00059 2.45565 D42 -0.07150 -0.00003 -0.00043 -0.00041 -0.00084 -0.07235 D43 0.09839 -0.00004 -0.00001 -0.00103 -0.00104 0.09735 D44 2.67046 -0.00005 0.00049 -0.00176 -0.00127 2.66920 D45 -2.35966 -0.00000 0.00084 -0.00095 -0.00012 -2.35978 D46 0.21241 -0.00001 0.00134 -0.00168 -0.00034 0.21207 D47 -2.87412 -0.00001 0.00015 0.00167 0.00182 -2.87230 D48 0.28198 -0.00000 0.00050 0.00160 0.00210 0.28408 D49 -0.27544 0.00003 0.00123 0.00075 0.00199 -0.27346 D50 2.88065 0.00003 0.00157 0.00069 0.00226 2.88292 D51 2.29505 0.00006 0.00070 0.00154 0.00224 2.29729 D52 -0.83204 0.00006 0.00104 0.00148 0.00252 -0.82952 D53 0.06690 -0.00004 -0.00124 -0.00195 -0.00319 0.06371 D54 3.06735 -0.00004 -0.00030 -0.00231 -0.00261 3.06474 D55 -2.48923 -0.00005 -0.00182 -0.00136 -0.00318 -2.49240 D56 0.51122 -0.00005 -0.00088 -0.00172 -0.00260 0.50862 D57 1.23179 -0.00003 -0.00129 -0.00218 -0.00347 1.22832 D58 -2.05094 -0.00003 -0.00035 -0.00254 -0.00290 -2.05384 D59 -0.20447 0.00003 -0.00110 0.00079 -0.00031 -0.20478 D60 -2.55875 -0.00001 -0.00028 -0.00046 -0.00074 -2.55949 D61 2.31327 0.00003 -0.00153 0.00169 0.00015 2.31342 D62 -0.04100 -0.00001 -0.00071 0.00044 -0.00028 -0.04128 D63 3.13612 -0.00001 0.00024 -0.00073 -0.00049 3.13562 D64 -0.19947 -0.00000 -0.00041 -0.00010 -0.00050 -0.19998 D65 -0.02014 -0.00002 -0.00010 -0.00067 -0.00077 -0.02091 D66 2.92746 -0.00001 -0.00075 -0.00003 -0.00078 2.92668 D67 -2.84217 0.00002 -0.00117 0.00073 -0.00044 -2.84261 D68 0.48301 0.00002 -0.00145 0.00117 -0.00028 0.48273 D69 0.48940 -0.00000 -0.00055 0.00008 -0.00046 0.48894 D70 -2.46859 -0.00000 -0.00083 0.00053 -0.00030 -2.46890 D71 -0.25865 -0.00006 0.00089 -0.00117 -0.00028 -0.25892 D72 2.68634 -0.00007 0.00122 -0.00169 -0.00048 2.68586 D73 2.74353 0.00005 0.00093 0.00149 0.00241 2.74594 D74 -0.25196 0.00006 -0.00014 0.00197 0.00183 -0.25013 D75 -0.10518 -0.00000 0.00097 0.00030 0.00127 -0.10391 D76 3.01060 -0.00001 0.00174 -0.00085 0.00089 3.01150 D77 1.22999 0.00000 0.00122 -0.00003 0.00119 1.23118 D78 -1.93742 -0.00000 0.00200 -0.00118 0.00082 -1.93660 D79 -2.70164 0.00002 0.00037 0.00121 0.00158 -2.70006 D80 0.41414 0.00002 0.00114 0.00006 0.00121 0.41535 D81 0.00703 -0.00002 -0.00106 0.00012 -0.00094 0.00609 D82 -3.13600 -0.00001 -0.00069 0.00032 -0.00037 -3.13637 D83 -3.13974 -0.00001 -0.00016 -0.00022 -0.00038 -3.14012 D84 0.00041 0.00000 0.00022 -0.00002 0.00020 0.00061 D85 -3.11217 -0.00001 -0.00044 -0.00075 -0.00119 -3.11336 D86 0.02958 -0.00001 -0.00042 -0.00086 -0.00127 0.02831 D87 0.03092 -0.00002 -0.00083 -0.00096 -0.00179 0.02913 D88 -3.11051 -0.00002 -0.00081 -0.00106 -0.00187 -3.11238 D89 -3.13991 -0.00000 -0.00006 -0.00007 -0.00013 -3.14004 D90 0.00370 -0.00001 -0.00006 -0.00018 -0.00024 0.00346 D91 0.00152 -0.00000 -0.00008 0.00003 -0.00005 0.00147 D92 -3.13805 -0.00000 -0.00008 -0.00007 -0.00016 -3.13821 D93 3.14046 0.00000 0.00004 0.00010 0.00014 3.14060 D94 -0.00092 0.00000 0.00010 -0.00000 0.00010 -0.00083 D95 -0.00097 0.00000 0.00006 -0.00000 0.00006 -0.00092 D96 3.14083 -0.00000 0.00012 -0.00010 0.00002 3.14084 D97 -0.00100 -0.00000 0.00004 -0.00003 0.00001 -0.00099 D98 -3.14148 -0.00000 0.00003 -0.00006 -0.00004 -3.14152 D99 3.13861 0.00000 0.00004 0.00007 0.00012 3.13872 D100 -0.00188 0.00000 0.00003 0.00004 0.00007 -0.00181 D101 -0.00008 -0.00000 0.00002 0.00000 0.00002 -0.00006 D102 -3.14105 0.00000 0.00001 0.00005 0.00005 -3.14099 D103 3.14040 0.00000 0.00004 0.00003 0.00007 3.14047 D104 -0.00056 0.00000 0.00002 0.00008 0.00010 -0.00046 D105 0.00062 0.00000 -0.00004 0.00003 -0.00001 0.00061 D106 -3.14139 0.00000 -0.00005 0.00004 -0.00002 -3.14141 D107 3.14159 0.00000 -0.00003 -0.00002 -0.00005 3.14154 D108 -0.00043 -0.00000 -0.00004 -0.00001 -0.00005 -0.00048 D109 -0.00009 -0.00000 0.00000 -0.00003 -0.00003 -0.00011 D110 3.14129 0.00000 -0.00006 0.00007 0.00002 3.14131 D111 -3.14126 -0.00000 0.00001 -0.00004 -0.00002 -3.14128 D112 0.00013 0.00000 -0.00004 0.00006 0.00002 0.00014 Item Value Threshold Converged? Maximum Force 0.000771 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.009417 0.000006 NO RMS Displacement 0.001677 0.000004 NO Predicted change in Energy=-4.521631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704840 5.286457 7.303476 2 9 0 -1.135925 7.897988 3.779988 3 9 0 3.822208 9.713559 3.917785 4 8 0 3.135214 5.679856 4.876123 5 1 0 3.376201 5.429865 3.958015 6 7 0 5.351868 7.383210 0.975913 7 7 0 4.508106 5.992158 2.526845 8 7 0 5.006070 7.106447 3.115179 9 7 0 2.011437 7.548637 8.468275 10 7 0 -0.429806 9.365537 15.445041 11 6 0 4.735671 6.208799 1.245563 12 6 0 5.499361 7.921513 2.173163 13 6 0 4.929578 7.265360 4.558243 14 6 0 3.523370 6.991617 5.054239 15 6 0 2.378044 8.046061 4.910889 16 6 0 1.037789 7.526457 4.554808 17 6 0 0.081800 8.360655 4.112324 18 6 0 0.277544 9.791647 4.218480 19 6 0 1.554131 10.219834 4.196768 20 6 0 2.587634 9.398960 4.374287 21 6 0 3.028324 7.620667 6.285984 22 6 0 2.276820 6.932937 7.355593 23 6 0 1.067222 5.489648 8.882814 24 6 0 1.323085 6.746160 9.351210 25 6 0 0.939952 7.293043 10.665937 26 6 0 0.269507 6.513377 11.614952 27 6 0 -0.084998 7.041191 12.843522 28 6 0 0.229596 8.369769 13.145684 29 6 0 0.900011 9.158343 12.206983 30 6 0 1.249413 8.620024 10.980327 31 6 0 -0.135163 8.921087 14.418138 32 1 0 4.447601 5.494869 0.487289 33 1 0 5.945043 8.878697 2.399828 34 1 0 0.832310 6.470841 4.667731 35 1 0 -0.577979 10.410956 4.481585 36 1 0 3.633354 8.425673 6.689227 37 1 0 0.549419 4.677558 9.370500 38 1 0 0.020080 5.481054 11.398875 39 1 0 -0.604049 6.429176 13.571916 40 1 0 1.143884 10.188052 12.441518 41 1 0 1.768714 9.224587 10.247649 42 1 0 5.265465 8.267155 4.806626 43 1 0 5.592251 6.536518 5.031707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225420 0.000000 3 F 5.961995 5.281890 0.000000 4 O 2.844780 4.936015 4.202515 0.000000 5 H 3.742475 5.146125 4.307038 0.981576 0.000000 6 N 7.598371 7.086557 4.052777 4.798605 4.075752 7 N 5.583235 6.087498 4.031625 2.738881 1.909353 8 N 5.634920 6.228372 2.973674 2.938740 2.485514 9 N 2.562854 5.657558 5.354693 4.202234 5.166645 10 N 9.353111 11.778190 12.291394 11.747154 12.725052 11 C 6.836297 6.614553 4.500948 4.002775 3.132458 12 C 6.903769 6.827112 3.011308 4.233227 3.728515 13 C 4.674537 6.147863 2.762270 2.415494 2.478366 14 C 3.357631 4.914698 2.964760 1.379531 1.913749 15 C 3.713905 3.694434 2.419176 2.484641 2.957832 16 C 3.608009 2.337395 3.597527 2.812893 3.196878 17 C 4.718941 1.344382 3.982316 4.134417 4.412076 18 C 5.643679 2.403355 3.558251 5.050306 5.356740 19 C 5.832029 3.577859 2.340580 4.855177 5.130375 20 C 5.125637 4.058448 1.353344 3.792547 4.068026 21 C 2.869745 4.868048 3.258652 2.401225 3.215598 22 C 1.743782 5.036180 4.683867 2.907718 3.874454 23 C 1.715271 6.057458 7.076926 4.512908 5.439540 24 C 2.543558 6.197738 6.676315 4.944413 5.918992 25 C 3.989685 7.217445 7.726827 6.398710 7.375836 26 C 4.706840 8.079545 9.061414 7.370132 8.333920 27 C 6.080685 9.164399 10.103296 8.700715 9.671013 28 C 6.768645 9.476471 9.993336 9.168636 10.146793 29 C 6.299495 8.760581 8.806719 8.416502 9.385016 30 C 4.983906 7.619453 7.595696 7.032932 8.000825 31 C 8.198449 10.733988 11.249276 10.594857 11.572920 32 H 7.350278 6.913220 5.473277 4.584588 3.632915 33 H 7.411428 7.280573 2.740003 4.925419 4.573985 34 H 3.018481 2.588201 4.474051 2.443860 2.838786 35 H 6.279715 2.668061 4.490643 6.027169 6.381295 36 H 3.735124 5.611430 3.061897 3.327912 4.062082 37 H 2.445066 6.668237 8.112001 5.281133 6.152370 38 H 4.432672 8.076222 9.398776 7.231174 8.162877 39 H 6.777176 9.915753 11.116707 9.495282 10.453138 40 H 7.123186 9.244676 8.947211 9.029087 9.979649 41 H 4.917429 7.213004 6.672564 6.579189 7.519536 42 H 5.272274 6.493694 2.228253 3.352151 3.512788 43 H 4.672852 6.977732 3.803613 2.606742 2.699698 6 7 8 9 10 6 N 0.000000 7 N 2.247744 0.000000 8 N 2.184636 1.354897 0.000000 9 N 8.204959 6.629975 6.149716 0.000000 10 N 15.707102 14.235253 13.663006 7.611573 0.000000 11 C 1.353385 1.319244 2.091495 7.834806 15.436072 12 C 1.320959 2.197747 1.339800 7.206462 14.607634 13 C 3.609059 2.434185 1.453801 4.887141 12.314873 14 C 4.486591 2.890734 2.443674 3.775163 11.368019 15 C 4.976650 3.799914 3.318731 3.610655 10.981502 16 C 5.607165 4.302303 4.242193 4.032828 11.141508 17 C 6.210160 5.264570 5.178395 4.832927 11.388679 18 C 6.485644 5.932571 5.548561 5.108643 11.256890 19 C 5.730895 5.421057 4.772724 5.058675 11.453797 20 C 4.822156 4.325223 3.562275 4.529507 11.474652 21 C 5.801043 4.355792 3.772255 2.408660 9.944423 22 C 7.096407 5.401898 5.045793 1.299068 8.870317 23 C 9.190368 7.245035 7.168973 2.302785 7.767009 24 C 9.315714 7.568674 7.251364 1.377451 6.860651 25 C 10.647521 8.981583 8.578000 2.458277 5.386214 26 C 11.822697 10.041467 9.748482 3.742680 4.826328 27 C 13.058202 11.341556 10.980159 4.878045 3.505620 28 C 13.240631 11.692665 11.181312 5.072215 2.591024 29 C 12.210940 10.805005 10.184837 4.219521 3.506617 30 C 10.883389 9.433245 8.846691 2.835305 4.827964 31 C 14.600206 13.097382 12.549187 6.472432 1.157099 32 H 2.149949 2.100178 3.132871 8.593544 16.202022 33 H 2.148458 3.226923 2.129381 7.353120 14.527673 34 H 5.906635 4.280654 4.498298 4.122635 11.230433 35 H 7.524631 7.015343 6.630871 5.549021 11.014183 36 H 6.056565 4.900266 4.049510 2.562190 9.698293 37 H 10.042568 8.014673 8.055451 3.345834 7.735378 38 H 11.861042 9.955728 9.804164 4.102294 5.626993 39 H 13.965759 12.178616 11.885937 5.843039 3.487287 40 H 12.531335 11.279372 10.554306 4.848279 3.489152 41 H 10.109142 8.807024 8.114131 2.456398 5.645019 42 H 3.932326 3.308566 2.067734 4.951024 12.116865 43 H 4.150197 2.783169 2.083629 5.065236 12.357428 11 12 13 14 15 11 C 0.000000 12 C 2.092141 0.000000 13 C 3.482495 2.538464 0.000000 14 C 4.072897 3.615225 1.516037 0.000000 15 C 4.729541 4.153707 2.691501 1.563386 0.000000 16 C 5.134361 5.072862 3.900539 2.591061 1.480900 17 C 5.874293 5.770889 4.989936 3.821763 2.451410 18 C 6.445924 5.911691 5.304619 4.367385 2.817552 19 C 5.909333 4.994206 4.500358 3.877441 2.431890 20 C 4.957833 3.937760 3.173451 2.670813 1.470443 21 C 5.505838 4.807477 2.593472 1.469003 1.579465 22 C 6.625918 6.182203 3.869470 2.617931 2.688098 23 C 8.503076 8.401026 6.064063 4.790257 4.902009 24 C 8.811130 8.387318 6.020706 4.833784 4.745433 25 C 10.214035 9.659731 7.295328 6.185148 5.979609 26 C 11.294406 10.884926 8.489928 7.338889 7.193018 27 C 12.587469 12.075455 9.687212 8.584621 8.366780 28 C 12.906874 12.180623 9.851584 8.844192 8.516600 29 C 11.981854 11.106814 8.850086 7.920761 7.526934 30 C 10.617610 9.803883 7.524752 6.552947 6.200107 31 C 14.303785 13.516155 11.207612 10.236715 9.872673 32 H 1.080583 3.136395 4.465379 4.894026 5.509981 33 H 3.150121 1.079912 2.879719 4.058506 4.440967 34 H 5.197704 5.487138 4.175027 2.768104 2.220302 35 H 7.507652 6.961336 6.343014 5.370370 3.809869 36 H 5.980227 4.912331 2.750930 2.177568 2.209615 37 H 9.267363 9.318092 7.002880 5.729691 5.880376 38 H 11.218563 11.004187 8.607042 7.403327 7.364321 39 H 13.435035 13.015770 10.609738 9.481706 9.301644 40 H 12.413090 11.381849 9.220609 8.393512 7.926011 41 H 9.946626 8.989608 6.796983 5.919162 5.499201 42 H 4.147130 2.666328 1.085407 2.173293 2.897749 43 H 3.895641 3.177754 1.092938 2.118464 3.553089 16 17 18 19 20 16 C 0.000000 17 C 1.343724 0.000000 18 C 2.412918 1.448214 0.000000 19 C 2.765697 2.373065 1.346659 0.000000 20 C 2.437391 2.725051 2.348402 1.331718 0.000000 21 C 2.639711 3.735556 4.068724 3.646057 2.647851 22 C 3.119593 4.168368 4.691568 4.615642 3.881502 23 C 4.783418 5.654318 6.394278 6.676134 6.158018 24 C 4.867826 5.620793 6.059131 6.219973 5.779809 25 C 6.116367 6.695227 6.946330 7.126953 6.836270 26 C 7.173717 7.728978 8.090421 8.391515 8.131883 27 C 8.378479 8.831910 9.060232 9.357183 9.188579 28 C 8.669919 9.034574 9.039857 9.233647 9.140951 29 C 7.825459 8.174918 8.037705 8.106675 8.016052 30 C 6.521347 6.971375 6.931075 6.976311 6.785082 31 C 10.030258 10.323322 10.245059 10.441114 10.417338 32 H 5.683211 6.357187 7.055031 6.667661 5.814651 33 H 5.527534 6.130141 6.021754 4.930289 3.929550 34 H 1.081341 2.107875 3.396667 3.846788 3.426536 35 H 3.307023 2.185268 1.088433 2.159523 3.325169 36 H 3.478691 4.388416 4.385423 3.708711 2.720251 37 H 5.616549 6.436792 7.264374 7.648122 7.169944 38 H 7.215307 7.835161 8.378876 8.756694 8.443172 39 H 9.230812 9.679095 9.978486 10.340223 10.178547 40 H 8.324393 8.593188 8.278045 8.255011 8.233303 41 H 5.985510 6.421391 6.236667 6.135936 5.932740 42 H 4.299452 5.230791 5.248746 4.237791 2.939163 43 H 4.685140 5.876887 6.285166 5.529046 4.201607 21 22 23 24 25 21 C 0.000000 22 C 1.477090 0.000000 23 C 3.889819 2.424585 0.000000 24 C 3.614999 2.219681 1.365167 0.000000 25 C 4.863396 3.588213 2.539283 1.474578 0.000000 26 C 6.102054 4.727311 3.024722 2.507736 1.399287 27 C 7.282162 5.975556 4.407052 3.777034 2.419882 28 C 7.446443 6.307200 5.212367 4.269644 2.795190 29 C 6.477067 5.512170 4.953522 3.762055 2.419868 30 C 5.118603 4.128017 3.772533 2.484113 1.398387 31 C 8.822170 7.723338 6.622712 5.703556 4.229115 32 H 6.337052 7.345334 9.050516 9.481426 10.915215 33 H 5.019173 6.465404 8.792491 8.615795 9.792538 34 H 2.960291 3.086219 4.334150 4.717165 6.055252 35 H 4.903773 5.339140 6.804173 6.384201 7.090254 36 H 1.084759 2.124262 4.474047 3.904390 4.934723 37 H 4.931643 3.482887 1.079560 2.208630 2.944730 38 H 6.306277 4.852728 2.725279 2.737014 2.160247 39 H 8.227915 6.869924 5.065919 4.650665 3.402193 40 H 6.930597 6.143773 5.894510 4.629118 3.402257 41 H 4.455779 3.724758 4.037899 2.672974 2.143052 42 H 2.758849 4.148418 6.477275 6.205564 7.347821 43 H 3.053246 4.068129 6.033477 6.076827 7.345799 26 27 28 29 30 26 C 0.000000 27 C 1.383346 0.000000 28 C 2.406434 1.398353 0.000000 29 C 2.782783 2.420281 1.397307 0.000000 30 C 2.408511 2.782959 2.406538 1.384396 0.000000 31 C 3.717349 2.452741 1.433925 2.452975 3.718365 32 H 11.929741 13.251871 13.648868 12.781145 11.406088 33 H 11.078130 12.198712 12.181904 11.032264 9.784724 34 H 6.970110 8.246837 8.708897 8.004222 6.681455 35 H 8.172776 9.028862 8.937854 7.964626 6.984300 36 H 6.263793 7.322450 7.298940 6.201096 4.912686 37 H 2.913099 4.248662 5.290248 5.314695 4.315620 38 H 1.083786 2.128866 3.382293 3.866493 3.396994 39 H 2.144738 1.083759 2.154655 3.401998 3.866713 40 H 3.866650 3.402130 2.153585 1.083873 2.145909 41 H 3.386414 3.865492 3.390901 2.144300 1.082584 42 H 8.624884 9.732530 9.742197 8.638095 7.373450 43 H 8.465887 9.670072 9.897247 8.965247 7.654235 31 32 33 34 35 31 C 0.000000 32 H 15.060188 0.000000 33 H 13.468871 4.165384 0.000000 34 H 10.100008 5.612392 6.089433 0.000000 35 H 10.057380 8.085713 7.016505 4.189042 0.000000 36 H 8.612968 6.907724 4.893678 3.969089 5.152704 37 H 6.629845 9.735259 9.764866 5.041025 7.618686 38 H 4.579724 11.775647 11.297434 6.851839 8.515310 39 H 2.673119 14.057011 13.179769 9.019389 9.924181 40 H 2.673610 13.260622 11.207189 8.622442 8.147087 41 H 4.594545 10.786652 8.896609 6.292492 6.337344 42 H 11.044255 5.197225 2.574585 4.785279 6.232765 43 H 11.251423 4.800729 3.540770 4.774288 7.306547 36 37 38 39 40 36 H 0.000000 37 H 5.545110 0.000000 38 H 6.626259 2.245019 0.000000 39 H 8.325442 4.695801 2.451648 0.000000 40 H 6.510936 6.336409 4.950340 4.296768 0.000000 41 H 4.096036 4.788689 4.289182 4.949250 2.476235 42 H 2.496618 7.480324 8.873228 10.707925 8.886441 43 H 3.186464 6.907315 8.526659 10.551816 9.382268 41 42 43 41 H 0.000000 42 H 6.538247 0.000000 43 H 7.003656 1.775544 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194864 0.0637481 0.0615891 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9725930322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000422 0.000363 0.000035 Rot= 1.000000 -0.000001 0.000007 -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= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3319 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2541 1759. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11688842 A.U. after 9 cycles NFock= 9 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 0.000014973 -0.000078568 0.000044674 2 9 0.000170496 0.000058940 0.000030639 3 9 0.000210494 0.000017498 -0.000013154 4 8 0.000015142 -0.000080327 -0.000262587 5 1 -0.000008240 -0.000033135 0.000102313 6 7 -0.000018058 0.000136742 0.000092690 7 7 -0.000118210 -0.000077453 0.000026992 8 7 -0.000020304 0.000085925 0.000102618 9 7 0.000032770 0.000027427 -0.000061512 10 7 -0.000171776 0.000286845 0.000658948 11 6 0.000073640 -0.000099670 0.000081020 12 6 0.000043890 0.000037412 -0.000249662 13 6 0.000124684 -0.000055262 -0.000079133 14 6 0.000052785 0.000194315 0.000099061 15 6 -0.000138025 -0.000077623 0.000115719 16 6 0.000170390 0.000075266 0.000046510 17 6 -0.000303759 -0.000106983 -0.000166645 18 6 0.000014206 0.000061320 0.000104545 19 6 0.000134956 -0.000149556 -0.000167926 20 6 -0.000286643 0.000080409 0.000089853 21 6 0.000013106 0.000022261 -0.000123528 22 6 -0.000023471 0.000102168 0.000041174 23 6 -0.000038018 -0.000040123 -0.000033776 24 6 -0.000014486 -0.000060193 0.000039212 25 6 -0.000006619 -0.000051059 -0.000015637 26 6 -0.000038141 -0.000051316 0.000020595 27 6 -0.000022945 -0.000053537 0.000022579 28 6 0.000022743 0.000015044 -0.000010047 29 6 0.000031034 0.000026564 -0.000049781 30 6 0.000023514 0.000122770 0.000063055 31 6 0.000160325 -0.000307911 -0.000690311 32 1 -0.000008871 0.000005374 0.000025302 33 1 -0.000018228 -0.000016376 0.000035828 34 1 -0.000011849 0.000012220 0.000034300 35 1 -0.000002156 -0.000019315 0.000041054 36 1 -0.000001312 -0.000019695 -0.000009887 37 1 0.000003779 0.000037934 0.000008993 38 1 -0.000004147 0.000036829 0.000013867 39 1 0.000003675 -0.000003490 -0.000016964 40 1 0.000003953 -0.000002722 -0.000008198 41 1 -0.000012784 -0.000012832 0.000020237 42 1 0.000039200 -0.000041617 0.000014149 43 1 -0.000091712 -0.000004503 -0.000017181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690311 RMS 0.000125642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738729 RMS 0.000066739 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= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 4.2426D-01 4.3904D-02 Trust test= 1.00D+00 RLast= 1.46D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00340 0.00899 0.01056 0.01097 0.01164 Eigenvalues --- 0.01443 0.01585 0.01629 0.01642 0.01713 Eigenvalues --- 0.01782 0.01803 0.01868 0.02004 0.02059 Eigenvalues --- 0.02114 0.02123 0.02145 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02266 0.02335 0.02398 0.02496 0.02518 Eigenvalues --- 0.02532 0.02564 0.02656 0.02687 0.02911 Eigenvalues --- 0.03792 0.04652 0.05502 0.05757 0.06513 Eigenvalues --- 0.08438 0.09140 0.09238 0.11044 0.12729 Eigenvalues --- 0.13040 0.15720 0.15851 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16064 Eigenvalues --- 0.16806 0.17622 0.17859 0.20400 0.21045 Eigenvalues --- 0.22024 0.22811 0.22968 0.23123 0.23269 Eigenvalues --- 0.23852 0.24069 0.24399 0.24469 0.24615 Eigenvalues --- 0.24886 0.24989 0.25000 0.25902 0.26246 Eigenvalues --- 0.29089 0.29388 0.30408 0.30501 0.31017 Eigenvalues --- 0.33226 0.33253 0.34353 0.34507 0.34987 Eigenvalues --- 0.35243 0.35253 0.35364 0.35368 0.35448 Eigenvalues --- 0.35473 0.35491 0.35643 0.35782 0.35809 Eigenvalues --- 0.35927 0.36008 0.36029 0.40346 0.41318 Eigenvalues --- 0.42128 0.42577 0.42803 0.46019 0.46206 Eigenvalues --- 0.46992 0.47678 0.48036 0.48483 0.49502 Eigenvalues --- 0.50137 0.50765 0.51982 0.52448 0.53494 Eigenvalues --- 0.54642 0.55939 0.56304 0.58728 0.60648 Eigenvalues --- 0.62012 0.64892 1.40033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.79527749D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97718 -0.50883 -0.27388 -0.28390 -0.04297 RFO-DIIS coefs: 0.07266 0.05972 Iteration 1 RMS(Cart)= 0.00358732 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 0.00008 -0.00004 0.00031 0.00027 3.29554 R2 3.24139 -0.00001 0.00019 -0.00018 0.00002 3.24141 R3 2.54051 -0.00018 -0.00083 0.00015 -0.00068 2.53983 R4 2.55745 0.00020 0.00104 -0.00018 0.00086 2.55831 R5 1.85491 -0.00009 0.00070 -0.00055 0.00015 1.85506 R6 2.60694 0.00013 -0.00032 0.00042 0.00010 2.60704 R7 2.55753 0.00011 -0.00035 0.00037 0.00001 2.55754 R8 2.49625 -0.00013 -0.00069 0.00008 -0.00061 2.49564 R9 2.56038 0.00003 0.00051 -0.00039 0.00012 2.56051 R10 2.49301 -0.00005 0.00003 -0.00009 -0.00006 2.49295 R11 2.53185 0.00009 0.00065 -0.00012 0.00053 2.53239 R12 2.74729 -0.00012 -0.00011 -0.00015 -0.00026 2.74703 R13 2.45488 -0.00002 -0.00034 0.00017 -0.00017 2.45471 R14 2.60301 0.00007 0.00016 0.00001 0.00017 2.60317 R15 2.18660 0.00074 -0.00083 0.00115 0.00033 2.18693 R16 2.04201 -0.00002 0.00005 -0.00013 -0.00008 2.04192 R17 2.04074 -0.00001 0.00005 -0.00011 -0.00006 2.04068 R18 2.86489 -0.00001 0.00061 -0.00016 0.00045 2.86535 R19 2.05112 -0.00002 -0.00002 -0.00009 -0.00011 2.05101 R20 2.06535 -0.00006 0.00004 -0.00024 -0.00019 2.06516 R21 2.95437 -0.00002 0.00051 0.00027 0.00078 2.95515 R22 2.77601 0.00001 -0.00043 0.00005 -0.00038 2.77563 R23 2.79850 -0.00009 -0.00047 -0.00020 -0.00067 2.79783 R24 2.77874 -0.00003 -0.00025 -0.00005 -0.00031 2.77842 R25 2.98476 -0.00007 0.00048 -0.00037 0.00011 2.98487 R26 2.53927 0.00006 0.00043 -0.00008 0.00035 2.53962 R27 2.04344 -0.00001 0.00001 -0.00004 -0.00004 2.04340 R28 2.73673 0.00003 -0.00058 0.00016 -0.00041 2.73632 R29 2.54482 0.00004 0.00033 0.00012 0.00045 2.54527 R30 2.05684 0.00000 0.00022 -0.00011 0.00011 2.05695 R31 2.51658 -0.00014 -0.00003 -0.00002 -0.00005 2.51654 R32 2.79130 0.00005 -0.00004 0.00013 0.00009 2.79139 R33 2.04990 -0.00002 0.00004 -0.00009 -0.00005 2.04984 R34 2.57979 -0.00000 -0.00003 0.00005 0.00003 2.57982 R35 2.04007 -0.00003 0.00012 -0.00018 -0.00006 2.04001 R36 2.78655 0.00001 -0.00011 0.00013 0.00002 2.78657 R37 2.64427 0.00004 -0.00010 0.00017 0.00006 2.64433 R38 2.64257 0.00010 0.00027 0.00007 0.00034 2.64291 R39 2.61415 -0.00003 -0.00027 0.00010 -0.00018 2.61397 R40 2.04806 -0.00004 0.00017 -0.00024 -0.00007 2.04799 R41 2.64250 0.00004 0.00012 0.00001 0.00012 2.64263 R42 2.04801 -0.00001 0.00014 -0.00013 0.00002 2.04802 R43 2.64053 0.00003 -0.00001 0.00006 0.00006 2.64058 R44 2.70972 -0.00003 0.00014 -0.00018 -0.00004 2.70968 R45 2.61613 -0.00007 -0.00030 0.00002 -0.00027 2.61586 R46 2.04822 -0.00000 0.00019 -0.00013 0.00006 2.04828 R47 2.04579 -0.00003 -0.00001 -0.00008 -0.00009 2.04569 A1 1.55336 0.00002 0.00021 -0.00021 0.00000 1.55336 A2 1.86906 0.00009 -0.00070 0.00100 0.00029 1.86935 A3 1.79658 0.00001 0.00080 -0.00091 -0.00011 1.79647 A4 1.79598 -0.00007 0.00041 -0.00082 -0.00040 1.79557 A5 1.90745 0.00005 -0.00054 0.00056 0.00002 1.90747 A6 2.09622 -0.00019 -0.00003 -0.00078 -0.00081 2.09541 A7 2.27941 0.00013 0.00059 0.00021 0.00080 2.28021 A8 1.95519 -0.00000 0.00016 -0.00019 -0.00003 1.95516 A9 1.99824 0.00004 -0.00054 0.00099 0.00044 1.99868 A10 2.15902 -0.00000 0.00029 -0.00037 -0.00008 2.15894 A11 2.12593 -0.00004 0.00025 -0.00062 -0.00036 2.12556 A12 1.92649 -0.00004 -0.00013 0.00019 0.00006 1.92655 A13 2.21119 0.00006 0.00007 0.00013 0.00020 2.21139 A14 2.14550 -0.00002 0.00006 -0.00033 -0.00026 2.14524 A15 1.93244 -0.00022 0.00019 -0.00079 -0.00060 1.93185 A16 1.88784 0.00007 -0.00007 0.00055 0.00048 1.88831 A17 1.90203 0.00008 0.00017 -0.00010 0.00007 1.90210 A18 1.95932 0.00009 -0.00002 0.00074 0.00072 1.96005 A19 1.87576 0.00001 -0.00053 -0.00037 -0.00090 1.87485 A20 1.90576 -0.00002 0.00027 -0.00005 0.00022 1.90598 A21 1.97190 -0.00009 -0.00043 -0.00040 -0.00083 1.97107 A22 2.00795 -0.00001 0.00028 -0.00033 -0.00006 2.00789 A23 2.00493 0.00005 -0.00038 0.00060 0.00022 2.00514 A24 2.12673 0.00007 0.00010 0.00027 0.00036 2.12709 A25 2.10550 0.00005 0.00058 0.00029 0.00087 2.10637 A26 2.03579 0.00003 -0.00080 -0.00001 -0.00081 2.03497 A27 2.15267 -0.00006 -0.00019 -0.00011 -0.00030 2.15237 A28 1.94344 0.00001 0.00081 -0.00018 0.00063 1.94407 A29 2.07996 0.00001 -0.00023 0.00029 0.00006 2.08001 A30 2.10229 -0.00001 0.00006 0.00013 0.00019 2.10248 A31 2.10045 0.00005 -0.00002 0.00036 0.00034 2.10079 A32 2.08219 -0.00002 0.00017 -0.00024 -0.00007 2.08211 A33 2.10045 -0.00003 -0.00015 -0.00012 -0.00027 2.10018 A34 2.10851 0.00004 0.00043 -0.00019 0.00024 2.10875 A35 2.07214 0.00005 -0.00014 0.00025 0.00011 2.07225 A36 2.08648 -0.00010 -0.00029 -0.00022 -0.00050 2.08597 A37 2.02765 -0.00000 0.00124 -0.00036 0.00088 2.02853 A38 2.06429 -0.00001 -0.00075 0.00012 -0.00063 2.06365 A39 2.17498 0.00002 -0.00030 0.00008 -0.00022 2.17476 A40 2.13832 0.00003 -0.00107 0.00018 -0.00089 2.13743 A41 2.05669 -0.00007 -0.00061 -0.00008 -0.00068 2.05601 A42 2.11730 0.00006 -0.00027 -0.00003 -0.00029 2.11701 A43 2.10036 0.00000 0.00099 0.00008 0.00106 2.10142 A44 2.18861 0.00004 -0.00035 0.00036 0.00001 2.18862 A45 2.02809 -0.00003 0.00011 -0.00025 -0.00015 2.02794 A46 2.14882 -0.00002 -0.00040 -0.00005 -0.00046 2.14836 A47 1.93200 0.00002 0.00009 -0.00012 -0.00004 1.93196 A48 1.93918 -0.00000 0.00028 -0.00008 0.00021 1.93939 A49 1.98898 -0.00002 -0.00016 0.00016 0.00000 1.98898 A50 2.19550 0.00001 -0.00035 0.00006 -0.00029 2.19521 A51 2.09844 0.00001 0.00049 -0.00022 0.00027 2.09871 A52 1.93401 -0.00000 -0.00030 0.00026 -0.00005 1.93396 A53 2.10033 0.00003 0.00074 -0.00031 0.00043 2.10077 A54 2.24884 -0.00003 -0.00044 0.00005 -0.00039 2.24845 A55 1.99319 0.00001 0.00009 -0.00002 0.00006 1.99326 A56 2.07748 0.00000 -0.00002 0.00000 -0.00002 2.07747 A57 2.21251 -0.00002 -0.00007 0.00002 -0.00005 2.21246 A58 2.12062 -0.00002 -0.00004 -0.00003 -0.00007 2.12055 A59 2.08850 0.00000 -0.00004 0.00002 -0.00001 2.08849 A60 2.07406 0.00001 0.00008 0.00001 0.00009 2.07415 A61 2.10892 -0.00001 -0.00004 -0.00001 -0.00005 2.10886 A62 2.10109 0.00002 -0.00012 0.00018 0.00006 2.10115 A63 2.07318 -0.00001 0.00016 -0.00017 -0.00001 2.07318 A64 2.09066 -0.00002 0.00016 -0.00020 -0.00004 2.09063 A65 2.09922 -0.00000 0.00010 -0.00010 0.00000 2.09922 A66 2.09330 0.00002 -0.00027 0.00030 0.00004 2.09334 A67 2.09321 0.00005 -0.00027 0.00037 0.00010 2.09331 A68 2.09419 -0.00003 0.00005 -0.00016 -0.00012 2.09407 A69 2.09579 -0.00001 0.00023 -0.00021 0.00002 2.09581 A70 2.09081 -0.00002 0.00031 -0.00030 0.00001 2.09082 A71 2.09294 0.00002 -0.00034 0.00032 -0.00002 2.09292 A72 2.09944 0.00000 0.00003 -0.00002 0.00001 2.09945 A73 2.10871 -0.00001 -0.00023 0.00013 -0.00010 2.10861 A74 2.07593 0.00001 -0.00017 0.00012 -0.00005 2.07588 A75 2.09854 -0.00000 0.00040 -0.00025 0.00015 2.09869 A76 3.14114 0.00002 0.00019 -0.00020 -0.00000 3.14113 A77 3.14149 0.00003 -0.00042 0.00190 0.00148 3.14296 D1 0.00944 0.00003 -0.00060 0.00093 0.00033 0.00977 D2 3.12627 0.00002 -0.00108 0.00081 -0.00027 3.12600 D3 -0.00838 -0.00003 0.00064 -0.00087 -0.00023 -0.00860 D4 3.13738 -0.00001 0.00043 -0.00040 0.00004 3.13742 D5 -0.81667 0.00004 -0.00179 0.00229 0.00051 -0.81616 D6 1.73489 0.00002 -0.00184 0.00170 -0.00015 1.73475 D7 2.95711 0.00000 -0.00169 0.00153 -0.00016 2.95694 D8 -0.00884 0.00005 -0.00088 0.00209 0.00121 -0.00763 D9 3.13397 -0.00001 0.00019 -0.00053 -0.00034 3.13362 D10 0.00814 -0.00003 0.00040 -0.00107 -0.00067 0.00747 D11 -3.13036 -0.00001 0.00143 -0.00132 0.00010 -3.13025 D12 -0.00034 0.00003 -0.00066 0.00139 0.00074 0.00040 D13 3.12727 0.00003 0.00109 0.00057 0.00165 3.12892 D14 0.00581 -0.00005 0.00096 -0.00219 -0.00123 0.00458 D15 -3.13698 0.00001 -0.00008 0.00038 0.00030 -3.13668 D16 -0.00520 -0.00000 0.00016 -0.00019 -0.00003 -0.00523 D17 3.13344 -0.00002 -0.00082 0.00005 -0.00077 3.13267 D18 -3.13086 0.00001 -0.00182 0.00076 -0.00106 -3.13192 D19 0.00778 -0.00001 -0.00279 0.00100 -0.00180 0.00598 D20 -0.86507 0.00002 -0.00283 0.00095 -0.00188 -0.86695 D21 -3.01869 -0.00000 -0.00288 0.00016 -0.00272 -3.02141 D22 1.19453 -0.00006 -0.00326 -0.00003 -0.00329 1.19123 D23 2.25914 0.00001 -0.00068 -0.00008 -0.00075 2.25839 D24 0.10552 -0.00001 -0.00072 -0.00087 -0.00159 0.10393 D25 -1.96445 -0.00007 -0.00111 -0.00106 -0.00217 -1.96661 D26 -0.00772 -0.00002 0.00038 -0.00072 -0.00033 -0.00806 D27 -3.12608 -0.00001 0.00085 -0.00061 0.00024 -3.12584 D28 0.00104 -0.00000 0.00013 0.00003 0.00015 0.00119 D29 -3.13976 0.00000 -0.00032 0.00032 0.00001 -3.13976 D30 1.14529 -0.00003 0.00310 -0.00112 0.00198 1.14727 D31 -1.36098 0.00002 0.00311 -0.00022 0.00289 -1.35810 D32 -2.66895 -0.00000 0.00258 -0.00020 0.00238 -2.66657 D33 -3.02609 -0.00003 0.00313 -0.00046 0.00267 -3.02342 D34 0.75082 0.00002 0.00314 0.00044 0.00357 0.75440 D35 -0.55714 0.00000 0.00261 0.00046 0.00307 -0.55408 D36 -0.93026 -0.00000 0.00310 -0.00032 0.00279 -0.92748 D37 2.84665 0.00005 0.00312 0.00057 0.00369 2.85034 D38 1.53868 0.00003 0.00259 0.00060 0.00318 1.54186 D39 -0.03863 0.00005 -0.00056 0.00038 -0.00017 -0.03880 D40 -2.56663 0.00007 -0.00049 0.00101 0.00051 -2.56611 D41 2.45565 -0.00003 -0.00081 -0.00054 -0.00135 2.45431 D42 -0.07235 -0.00001 -0.00074 0.00008 -0.00066 -0.07300 D43 0.09735 -0.00000 -0.00084 0.00063 -0.00021 0.09714 D44 2.66920 -0.00000 -0.00066 0.00066 0.00001 2.66920 D45 -2.35978 0.00002 -0.00030 0.00006 -0.00024 -2.36002 D46 0.21207 0.00002 -0.00012 0.00009 -0.00003 0.21204 D47 -2.87230 0.00005 0.00327 0.00082 0.00409 -2.86820 D48 0.28408 0.00005 0.00394 0.00053 0.00447 0.28855 D49 -0.27346 0.00000 0.00295 0.00029 0.00324 -0.27022 D50 2.88292 0.00000 0.00361 0.00000 0.00361 2.88653 D51 2.29729 0.00001 0.00404 0.00070 0.00474 2.30203 D52 -0.82952 0.00001 0.00471 0.00041 0.00512 -0.82440 D53 0.06371 -0.00003 -0.00513 -0.00083 -0.00596 0.05776 D54 3.06474 -0.00003 -0.00422 -0.00105 -0.00527 3.05946 D55 -2.49240 -0.00001 -0.00459 -0.00029 -0.00487 -2.49728 D56 0.50862 -0.00001 -0.00368 -0.00051 -0.00419 0.50443 D57 1.22832 -0.00003 -0.00559 -0.00076 -0.00635 1.22197 D58 -2.05384 -0.00003 -0.00468 -0.00098 -0.00567 -2.05951 D59 -0.20478 -0.00002 -0.00080 -0.00071 -0.00151 -0.20629 D60 -2.55949 -0.00000 -0.00091 -0.00036 -0.00127 -2.56076 D61 2.31342 0.00000 0.00063 -0.00036 0.00027 2.31370 D62 -0.04128 0.00002 0.00052 -0.00001 0.00051 -0.04078 D63 3.13562 0.00000 -0.00070 0.00037 -0.00033 3.13529 D64 -0.19998 -0.00000 -0.00073 -0.00052 -0.00124 -0.20122 D65 -0.02091 -0.00000 -0.00137 0.00066 -0.00071 -0.02162 D66 2.92668 -0.00000 -0.00140 -0.00023 -0.00163 2.92505 D67 -2.84261 0.00002 -0.00059 -0.00008 -0.00066 -2.84327 D68 0.48273 0.00001 -0.00157 0.00079 -0.00078 0.48196 D69 0.48894 0.00003 -0.00062 0.00084 0.00022 0.48917 D70 -2.46890 0.00001 -0.00160 0.00170 0.00011 -2.46879 D71 -0.25892 -0.00007 -0.00033 -0.00113 -0.00146 -0.26038 D72 2.68586 -0.00006 0.00068 -0.00205 -0.00137 2.68450 D73 2.74594 0.00003 0.00348 0.00072 0.00419 2.75013 D74 -0.25013 0.00005 0.00256 0.00095 0.00351 -0.24662 D75 -0.10391 0.00000 0.00306 -0.00011 0.00295 -0.10096 D76 3.01150 -0.00001 0.00255 -0.00023 0.00231 3.01381 D77 1.23118 0.00002 0.00289 0.00028 0.00317 1.23435 D78 -1.93660 0.00001 0.00237 0.00016 0.00254 -1.93406 D79 -2.70006 0.00001 0.00292 -0.00008 0.00284 -2.69722 D80 0.41535 0.00000 0.00241 -0.00021 0.00220 0.41755 D81 0.00609 0.00002 -0.00058 0.00067 0.00010 0.00618 D82 -3.13637 0.00002 -0.00009 0.00035 0.00026 -3.13611 D83 -3.14012 0.00000 -0.00034 0.00015 -0.00019 -3.14031 D84 0.00061 -0.00000 0.00014 -0.00017 -0.00003 0.00058 D85 -3.11336 -0.00002 -0.00235 -0.00093 -0.00328 -3.11665 D86 0.02831 -0.00002 -0.00239 -0.00098 -0.00336 0.02494 D87 0.02913 -0.00001 -0.00285 -0.00060 -0.00345 0.02568 D88 -3.11238 -0.00001 -0.00289 -0.00064 -0.00353 -3.11591 D89 -3.14004 -0.00000 -0.00021 -0.00004 -0.00024 -3.14028 D90 0.00346 -0.00000 -0.00038 -0.00008 -0.00046 0.00300 D91 0.00147 -0.00000 -0.00017 0.00000 -0.00016 0.00131 D92 -3.13821 -0.00000 -0.00034 -0.00004 -0.00037 -3.13858 D93 3.14060 0.00000 0.00019 0.00002 0.00022 3.14082 D94 -0.00083 0.00000 0.00016 0.00001 0.00017 -0.00066 D95 -0.00092 0.00000 0.00016 -0.00002 0.00014 -0.00078 D96 3.14084 0.00000 0.00012 -0.00003 0.00008 3.14093 D97 -0.00099 0.00000 0.00006 0.00003 0.00009 -0.00090 D98 -3.14152 -0.00000 -0.00003 -0.00003 -0.00005 -3.14158 D99 3.13872 0.00000 0.00023 0.00007 0.00030 3.13902 D100 -0.00181 0.00000 0.00014 0.00001 0.00015 -0.00165 D101 -0.00006 -0.00000 0.00006 -0.00005 0.00000 -0.00006 D102 -3.14099 -0.00000 0.00009 -0.00014 -0.00005 -3.14104 D103 3.14047 0.00000 0.00014 0.00000 0.00015 3.14062 D104 -0.00046 0.00000 0.00018 -0.00008 0.00010 -0.00036 D105 0.00061 0.00000 -0.00007 0.00004 -0.00003 0.00059 D106 -3.14141 0.00000 -0.00007 0.00004 -0.00003 -3.14144 D107 3.14154 0.00000 -0.00011 0.00013 0.00002 3.14156 D108 -0.00048 0.00000 -0.00011 0.00013 0.00002 -0.00046 D109 -0.00011 -0.00000 -0.00004 -0.00000 -0.00004 -0.00016 D110 3.14131 0.00000 -0.00000 0.00001 0.00001 3.14132 D111 -3.14128 -0.00000 -0.00004 -0.00000 -0.00004 -3.14132 D112 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000739 0.000002 NO RMS Force 0.000067 0.000001 NO Maximum Displacement 0.014326 0.000006 NO RMS Displacement 0.003587 0.000004 NO Predicted change in Energy=-2.396486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.710270 5.284955 7.306110 2 9 0 -1.133181 7.895459 3.778399 3 9 0 3.825912 9.714443 3.925144 4 8 0 3.136176 5.679702 4.876874 5 1 0 3.376394 5.429754 3.958468 6 7 0 5.345244 7.386593 0.974254 7 7 0 4.504180 5.994048 2.525750 8 7 0 5.003662 7.107807 3.113948 9 7 0 2.012505 7.548708 8.469125 10 7 0 -0.433177 9.366057 15.444306 11 6 0 4.730153 6.211705 1.244390 12 6 0 5.495263 7.923706 2.171367 13 6 0 4.930744 7.264007 4.557354 14 6 0 3.524745 6.991357 5.055272 15 6 0 2.379218 8.046325 4.912886 16 6 0 1.039493 7.526103 4.557188 17 6 0 0.083859 8.358885 4.110728 18 6 0 0.279486 9.789899 4.213791 19 6 0 1.555983 10.219158 4.193197 20 6 0 2.589030 9.398928 4.376077 21 6 0 3.030714 7.620252 6.287263 22 6 0 2.279380 6.932617 7.357122 23 6 0 1.071193 5.488475 8.884826 24 6 0 1.324813 6.745794 9.352315 25 6 0 0.940143 7.293079 10.666437 26 6 0 0.266882 6.514174 11.614132 27 6 0 -0.088764 7.042211 12.842172 28 6 0 0.227400 8.370309 13.145110 29 6 0 0.900526 9.158162 12.207698 30 6 0 1.251102 8.619719 10.981595 31 6 0 -0.138649 8.921802 14.417093 32 1 0 4.440336 5.498513 0.486151 33 1 0 5.940951 8.880838 2.398088 34 1 0 0.833487 6.471013 4.673827 35 1 0 -0.576887 10.409356 4.474004 36 1 0 3.636338 8.424945 6.690165 37 1 0 0.554444 4.676210 9.373269 38 1 0 0.015987 5.482399 11.397325 39 1 0 -0.610036 6.430859 13.569547 40 1 0 1.145534 10.187475 12.442934 41 1 0 1.772476 9.223563 10.249870 42 1 0 5.269532 8.264328 4.807482 43 1 0 5.592138 6.532303 5.027945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229214 0.000000 3 F 5.960472 5.284206 0.000000 4 O 2.844331 4.933927 4.202459 0.000000 5 H 3.742144 5.142800 4.308333 0.981655 0.000000 6 N 7.597520 7.077581 4.054011 4.798323 4.075674 7 N 5.582166 6.079829 4.032331 2.738253 1.908666 8 N 5.634132 6.222759 2.973161 2.938520 2.485373 9 N 2.562914 5.658488 5.350385 4.202392 5.166836 10 N 9.353075 11.779051 12.286265 11.747346 12.725242 11 C 6.835423 6.605673 4.502585 4.002341 3.132145 12 C 6.903242 6.820529 3.011512 4.233275 3.728690 13 C 4.673730 6.146274 2.761337 2.415075 2.477731 14 C 3.357141 4.913662 2.963628 1.379584 1.914051 15 C 3.714859 3.694153 2.418920 2.484993 2.958331 16 C 3.609606 2.337401 3.598950 2.812024 3.195975 17 C 4.722788 1.344021 3.984336 4.132995 4.409510 18 C 5.648371 2.402935 3.558953 5.049167 5.354147 19 C 5.836128 3.578161 2.340762 4.855007 5.129073 20 C 5.126605 4.058631 1.353798 3.792468 4.068007 21 C 2.869709 4.869102 3.255393 2.401261 3.215752 22 C 1.743925 5.037845 4.680683 2.907839 3.874646 23 C 1.715280 6.060399 7.074301 4.512694 5.439338 24 C 2.543538 6.199355 6.672522 4.944407 5.918997 25 C 3.989669 7.218490 7.722415 6.398796 7.375917 26 C 4.706740 8.078789 9.056984 7.370200 8.333920 27 C 6.080499 9.163559 10.098460 8.700727 9.670964 28 C 6.768474 9.476915 9.988181 9.168646 10.146793 29 C 6.299443 8.762617 8.801593 8.416579 9.385134 30 C 4.984043 7.622033 7.590887 7.033124 8.001066 31 C 8.198246 10.734257 11.243976 10.594880 11.572932 32 H 7.349198 6.902778 5.475240 4.583897 3.632312 33 H 7.410648 7.274584 2.738648 4.925283 4.574026 34 H 3.017349 2.588169 4.476044 2.443313 2.839425 35 H 6.285809 2.667022 4.490967 6.026506 6.378922 36 H 3.734790 5.613113 3.056809 3.327844 4.062130 37 H 2.445333 6.671897 8.109769 5.281089 6.152341 38 H 4.432564 8.074123 9.394637 7.231237 8.162824 39 H 6.776988 9.913895 11.111889 9.495310 10.453070 40 H 7.123243 9.247704 8.942087 9.029283 9.979920 41 H 4.917543 7.217107 6.667812 6.579341 7.519793 42 H 5.271446 6.495368 2.228317 3.352061 3.512777 43 H 4.670632 6.974917 3.802860 2.604131 2.696092 6 7 8 9 10 6 N 0.000000 7 N 2.248046 0.000000 8 N 2.184648 1.354961 0.000000 9 N 8.204056 6.629413 6.149744 0.000000 10 N 15.706395 14.235063 13.663698 7.611653 0.000000 11 C 1.353393 1.319213 2.091185 7.833901 15.435270 12 C 1.320635 2.198048 1.340082 7.206385 14.608138 13 C 3.609078 2.433550 1.453663 4.888673 12.317304 14 C 4.486105 2.890051 2.443255 3.775170 11.368218 15 C 4.974473 3.798121 3.317334 3.609562 10.980076 16 C 5.603247 4.298603 4.239405 4.031193 11.139278 17 C 6.202015 5.257741 5.173319 4.834428 11.389983 18 C 6.475522 5.925032 5.542663 5.112158 11.261083 19 C 5.722195 5.415146 4.767785 5.061944 11.457399 20 C 4.818569 4.322582 3.559867 4.528657 11.473470 21 C 5.799975 4.354839 3.771612 2.408815 9.944738 22 C 7.095535 5.401185 5.045486 1.298978 8.870296 23 C 9.189533 7.244228 7.168653 2.302919 7.766953 24 C 9.314848 7.568056 7.251359 1.377539 6.860661 25 C 10.646693 8.981126 8.578264 2.458350 5.386212 26 C 11.821924 10.041111 9.748981 3.742797 4.826340 27 C 13.057355 11.341179 10.980686 4.878054 3.505707 28 C 13.239704 11.692231 11.181718 5.072126 2.591173 29 C 12.210006 10.804539 10.185086 4.219451 3.506795 30 C 10.882531 9.432814 8.846890 2.835366 4.828002 31 C 14.599310 13.097008 12.549702 6.472338 1.157271 32 H 2.149871 2.099904 3.132488 8.592179 16.200476 33 H 2.148241 3.227099 2.129460 7.352874 14.528206 34 H 5.906020 4.279686 4.497676 4.117742 11.224480 35 H 7.513786 7.007701 6.625142 5.554210 11.020737 36 H 6.055590 4.899465 4.048920 2.563070 9.699569 37 H 10.041981 8.014089 8.055266 3.345843 7.734828 38 H 11.860326 9.955425 9.804754 4.102447 5.626954 39 H 13.964963 12.178319 11.886607 5.843082 3.487319 40 H 12.530488 11.279001 10.554596 4.848286 3.489311 41 H 10.108224 8.806475 8.114085 2.456381 5.645120 42 H 3.933165 3.308510 2.067918 4.952572 12.119271 43 H 4.150082 2.781070 2.083481 5.068390 12.362652 11 12 13 14 15 11 C 0.000000 12 C 2.091800 0.000000 13 C 3.481854 2.539058 0.000000 14 C 4.072308 3.615124 1.516276 0.000000 15 C 4.727642 4.152192 2.692342 1.563798 0.000000 16 C 5.130619 5.069923 3.900068 2.590467 1.480546 17 C 5.866372 5.764876 4.989040 3.821255 2.451494 18 C 6.436556 5.904109 5.303995 4.367108 2.817385 19 C 5.901737 4.987467 4.500504 3.877873 2.432462 20 C 4.954823 3.934872 3.174015 2.670817 1.470278 21 C 5.504786 4.806941 2.594149 1.468802 1.579524 22 C 6.625066 6.181926 3.870174 2.617804 2.687862 23 C 8.502195 8.400790 6.064294 4.789995 4.902024 24 C 8.810224 8.387260 6.021871 4.833692 4.744647 25 C 10.213155 9.659867 7.297029 6.185174 5.978433 26 C 11.293531 10.885245 8.491877 7.338939 7.191394 27 C 12.586511 12.075780 9.689317 8.584629 8.364972 28 C 12.905871 12.180840 9.853674 8.844177 8.514975 29 C 11.980893 11.106909 8.852019 7.920781 7.525755 30 C 10.616756 9.803951 7.526526 6.553039 6.199246 31 C 14.302796 13.516470 11.209883 10.236736 9.870970 32 H 1.080538 3.135982 4.464545 4.893236 5.507771 33 H 3.149813 1.079880 2.880467 4.058179 4.439207 34 H 5.197334 5.486782 4.174915 2.767513 2.219919 35 H 7.497690 6.953531 6.343040 5.370658 3.809867 36 H 5.979241 4.911860 2.751753 2.177269 2.209620 37 H 9.266767 9.318010 7.002980 5.729545 5.880688 38 H 11.217724 11.004578 8.608958 7.403376 7.362508 39 H 13.434104 13.016212 10.611974 9.481743 9.299632 40 H 12.412237 11.381998 9.222627 8.393650 7.925157 41 H 9.945744 8.989493 6.798475 5.919210 5.498857 42 H 4.147266 2.667598 1.085349 2.173968 2.900440 43 H 3.893725 3.178903 1.092835 2.117921 3.553640 16 17 18 19 20 16 C 0.000000 17 C 1.343908 0.000000 18 C 2.412531 1.447996 0.000000 19 C 2.766188 2.373724 1.346897 0.000000 20 C 2.437486 2.725431 2.348017 1.331694 0.000000 21 C 2.639505 3.737223 4.071352 3.648871 2.647906 22 C 3.119162 4.170567 4.695121 4.618991 3.881391 23 C 4.783449 5.657393 6.399033 6.680252 6.158270 24 C 4.866573 5.622834 6.063308 6.223680 5.779299 25 C 6.114499 6.696752 6.950340 7.130500 6.835353 26 C 7.170871 7.729006 8.092934 8.393984 8.130413 27 C 8.375445 8.831849 9.062801 9.359645 9.186917 28 C 8.667443 9.035529 9.043583 9.236889 9.139545 29 C 7.823888 8.177207 8.042843 8.110953 8.015192 30 C 6.520259 6.974189 6.936608 6.980939 6.784547 31 C 10.027647 10.324124 10.248697 10.444278 10.415847 32 H 5.678926 6.348084 7.044428 6.659292 5.811376 33 H 5.524610 6.124630 6.014595 4.923562 3.926352 34 H 1.081322 2.107862 3.396109 3.847284 3.426845 35 H 3.306471 2.184716 1.088491 2.159667 3.324693 36 H 3.478665 4.390668 4.389075 3.712402 2.720386 37 H 5.617098 6.440333 7.269500 7.652483 7.170462 38 H 7.211918 7.834110 8.380164 8.758306 8.441425 39 H 9.227303 9.678225 9.980209 10.342088 10.176608 40 H 8.323408 8.596310 8.284135 8.260002 8.232840 41 H 5.985421 6.425587 6.243717 6.141772 5.932871 42 H 4.301262 5.233126 5.251704 4.241363 2.942537 43 H 4.683570 5.875272 6.284827 5.529942 4.202515 21 22 23 24 25 21 C 0.000000 22 C 1.477140 0.000000 23 C 3.889926 2.424694 0.000000 24 C 3.615151 2.219661 1.365182 0.000000 25 C 4.863609 3.588183 2.539274 1.474588 0.000000 26 C 6.102271 4.727302 3.024581 2.507725 1.399322 27 C 7.282315 5.975441 4.406834 3.776926 2.419795 28 C 7.446557 6.307011 5.212195 4.269503 2.795039 29 C 6.477223 5.512022 4.953505 3.762014 2.419832 30 C 5.118858 4.128012 3.772731 2.484267 1.398568 31 C 8.822302 7.723141 6.622494 5.703394 4.228941 32 H 6.335749 7.344156 9.049252 9.480035 10.913755 33 H 5.018390 6.464881 8.792067 8.615591 9.792582 34 H 2.958333 3.082816 4.330635 4.712235 6.049674 35 H 4.907320 5.344001 6.810770 6.390310 7.096393 36 H 1.084731 2.124432 4.474300 3.905091 4.935720 37 H 4.931808 3.483048 1.079528 2.208413 2.944326 38 H 6.306482 4.852764 2.725096 2.737016 2.160283 39 H 8.228085 6.869841 5.065692 4.650578 3.402136 40 H 6.930860 6.143712 5.894596 4.629172 3.402300 41 H 4.456010 3.724699 4.038073 2.673078 2.143146 42 H 2.759872 4.149112 6.477356 6.206630 7.349441 43 H 3.054572 4.069359 6.033577 6.079129 7.349315 26 27 28 29 30 26 C 0.000000 27 C 1.383254 0.000000 28 C 2.406386 1.398419 0.000000 29 C 2.782894 2.420433 1.397337 0.000000 30 C 2.408758 2.783077 2.406443 1.384252 0.000000 31 C 3.717219 2.452697 1.433902 2.452993 3.718239 32 H 11.928171 13.250170 13.647171 12.779591 11.404714 33 H 11.078431 12.199053 12.182109 11.032282 9.784655 34 H 6.963530 8.240066 8.702718 7.999030 6.676772 35 H 8.177152 9.033392 8.943862 7.972344 6.992359 36 H 6.264961 7.323628 7.300011 6.202052 4.913620 37 H 2.912434 4.247938 5.289624 5.314288 4.315474 38 H 1.083749 2.128749 3.382229 3.866567 3.397222 39 H 2.144662 1.083767 2.154742 3.402148 3.866839 40 H 3.866792 3.402288 2.153627 1.083905 2.145813 41 H 3.386564 3.865558 3.390828 2.144217 1.082534 42 H 8.626705 9.734534 9.744248 8.640044 7.375212 43 H 8.469743 9.674441 9.901871 8.969683 7.658189 31 32 33 34 35 31 C 0.000000 32 H 15.058458 0.000000 33 H 13.469213 4.165029 0.000000 34 H 10.093693 5.611751 6.088713 0.000000 35 H 10.063293 8.074149 7.009137 4.188034 0.000000 36 H 8.614105 6.906533 4.892954 3.967296 5.157569 37 H 6.629147 9.734331 9.764553 5.038248 7.625724 38 H 4.579563 11.774075 11.297825 6.844786 8.518144 39 H 2.673077 14.055276 13.180263 9.012170 9.927661 40 H 2.673641 13.259214 11.207241 8.617917 8.155968 41 H 4.594475 10.785346 8.896299 6.288918 6.347144 42 H 11.046507 5.197230 2.576057 4.786683 6.236423 43 H 11.256452 4.798256 3.543083 4.772202 7.307206 36 37 38 39 40 36 H 0.000000 37 H 5.545280 0.000000 38 H 6.627433 2.244255 0.000000 39 H 8.326702 4.695057 2.451536 0.000000 40 H 6.511910 6.336109 4.950445 4.296911 0.000000 41 H 4.096740 4.788576 4.289314 4.949325 2.476229 42 H 2.497522 7.480177 8.874959 10.710029 8.888531 43 H 3.189078 6.906901 8.530226 10.556335 9.386939 41 42 43 41 H 0.000000 42 H 6.539811 0.000000 43 H 7.007225 1.775553 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196953 0.0637499 0.0615943 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0894073459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.005870 -0.002354 0.001555 Rot= 1.000000 0.000041 0.000014 -0.000171 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2890 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2012 755. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689119 A.U. after 10 cycles NFock= 10 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 -0.000019802 -0.000057666 0.000037408 2 9 -0.000041505 -0.000053501 -0.000020203 3 9 0.000005727 -0.000045228 0.000050465 4 8 -0.000007981 -0.000048804 -0.000239850 5 1 -0.000030204 0.000029895 0.000149788 6 7 0.000036571 -0.000067707 -0.000046690 7 7 0.000175375 0.000063284 -0.000099036 8 7 0.000047301 0.000117777 0.000024403 9 7 -0.000014166 0.000022790 0.000010427 10 7 -0.000114251 0.000141257 0.000265461 11 6 -0.000215861 -0.000201785 -0.000087984 12 6 -0.000049593 0.000075868 0.000226462 13 6 -0.000077187 0.000019742 -0.000033480 14 6 0.000165419 0.000099754 0.000022696 15 6 -0.000132871 -0.000060201 0.000174076 16 6 0.000030217 0.000080437 -0.000000811 17 6 0.000056271 -0.000006420 -0.000039042 18 6 -0.000003246 0.000049272 0.000086021 19 6 0.000035078 -0.000090231 -0.000086411 20 6 0.000017306 0.000084383 -0.000067171 21 6 -0.000039550 0.000000661 -0.000085529 22 6 0.000029288 -0.000006546 0.000009095 23 6 0.000007973 0.000038991 -0.000018518 24 6 -0.000008010 -0.000018731 0.000021592 25 6 0.000019381 0.000035312 -0.000003453 26 6 0.000012856 -0.000018600 -0.000062547 27 6 -0.000032649 0.000037146 0.000092908 28 6 -0.000036129 -0.000017772 -0.000019305 29 6 -0.000004476 0.000079805 0.000054845 30 6 -0.000001638 -0.000095537 -0.000035221 31 6 0.000148967 -0.000168007 -0.000272936 32 1 0.000004520 -0.000015912 -0.000018496 33 1 0.000010371 0.000000418 0.000038823 34 1 -0.000008731 -0.000009388 -0.000000898 35 1 0.000023639 0.000002595 0.000011599 36 1 0.000001520 0.000017522 -0.000014868 37 1 0.000005283 -0.000002060 -0.000015332 38 1 -0.000004607 0.000015654 0.000005810 39 1 0.000006402 0.000006733 -0.000015460 40 1 -0.000004077 -0.000022928 -0.000008145 41 1 0.000001598 0.000006259 -0.000001599 42 1 0.000008984 -0.000003158 0.000019015 43 1 -0.000003511 -0.000015372 -0.000007911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272936 RMS 0.000076615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318953 RMS 0.000042946 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= -2.77D-06 DEPred=-2.40D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 4.2426D-01 7.1181D-02 Trust test= 1.16D+00 RLast= 2.37D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00235 0.00762 0.01061 0.01099 0.01160 Eigenvalues --- 0.01446 0.01560 0.01624 0.01675 0.01741 Eigenvalues --- 0.01787 0.01803 0.01862 0.01996 0.02054 Eigenvalues --- 0.02113 0.02123 0.02139 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02308 0.02398 0.02428 0.02480 0.02516 Eigenvalues --- 0.02544 0.02590 0.02634 0.02901 0.02981 Eigenvalues --- 0.03748 0.04654 0.05496 0.05745 0.06506 Eigenvalues --- 0.08459 0.09193 0.09262 0.11138 0.12797 Eigenvalues --- 0.13103 0.15777 0.15844 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16026 0.16060 Eigenvalues --- 0.16758 0.17753 0.17842 0.20381 0.21025 Eigenvalues --- 0.22031 0.22758 0.22986 0.23086 0.23338 Eigenvalues --- 0.23907 0.24142 0.24384 0.24520 0.24649 Eigenvalues --- 0.24928 0.24991 0.25001 0.25903 0.26817 Eigenvalues --- 0.29317 0.30236 0.30492 0.30918 0.31965 Eigenvalues --- 0.33230 0.33600 0.34357 0.34575 0.34996 Eigenvalues --- 0.35247 0.35256 0.35361 0.35377 0.35453 Eigenvalues --- 0.35474 0.35519 0.35641 0.35742 0.35812 Eigenvalues --- 0.35944 0.36021 0.36193 0.40346 0.41797 Eigenvalues --- 0.42136 0.42746 0.43161 0.46015 0.46306 Eigenvalues --- 0.47032 0.47994 0.48059 0.48789 0.49553 Eigenvalues --- 0.50187 0.51222 0.51988 0.52630 0.54499 Eigenvalues --- 0.54966 0.55877 0.56936 0.58792 0.61558 Eigenvalues --- 0.64905 0.68066 1.35450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.93105538D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04813 0.63482 -0.35703 -0.23256 -0.24287 RFO-DIIS coefs: 0.04629 0.04712 0.05609 Iteration 1 RMS(Cart)= 0.00191825 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 0.00004 0.00003 0.00014 0.00018 3.29572 R2 3.24141 -0.00002 0.00012 -0.00012 -0.00001 3.24140 R3 2.53983 0.00006 -0.00065 0.00039 -0.00027 2.53956 R4 2.55831 -0.00002 0.00077 -0.00039 0.00038 2.55868 R5 1.85506 -0.00016 0.00038 -0.00044 -0.00005 1.85501 R6 2.60704 0.00004 -0.00010 0.00017 0.00008 2.60711 R7 2.55754 0.00009 -0.00018 0.00025 0.00007 2.55761 R8 2.49564 0.00021 -0.00050 0.00040 -0.00010 2.49554 R9 2.56051 0.00008 0.00039 -0.00025 0.00014 2.56065 R10 2.49295 -0.00005 -0.00001 -0.00005 -0.00006 2.49289 R11 2.53239 -0.00015 0.00048 -0.00037 0.00011 2.53250 R12 2.74703 -0.00003 -0.00007 -0.00003 -0.00010 2.74692 R13 2.45471 0.00003 -0.00023 0.00017 -0.00006 2.45465 R14 2.60317 0.00001 0.00021 -0.00013 0.00008 2.60325 R15 2.18693 0.00032 -0.00033 0.00053 0.00020 2.18713 R16 2.04192 0.00002 0.00001 -0.00001 0.00000 2.04192 R17 2.04068 0.00001 0.00001 -0.00002 -0.00001 2.04067 R18 2.86535 -0.00007 0.00048 -0.00031 0.00016 2.86551 R19 2.05101 0.00000 -0.00001 -0.00003 -0.00004 2.05097 R20 2.06516 0.00000 -0.00005 -0.00002 -0.00007 2.06509 R21 2.95515 -0.00005 -0.00001 0.00033 0.00031 2.95546 R22 2.77563 0.00002 -0.00022 0.00009 -0.00013 2.77551 R23 2.79783 -0.00006 -0.00020 -0.00014 -0.00034 2.79749 R24 2.77842 -0.00001 -0.00004 -0.00003 -0.00007 2.77835 R25 2.98487 -0.00003 0.00007 -0.00019 -0.00012 2.98474 R26 2.53962 -0.00003 0.00029 -0.00017 0.00012 2.53974 R27 2.04340 0.00001 -0.00000 0.00001 0.00000 2.04341 R28 2.73632 0.00004 -0.00017 0.00006 -0.00011 2.73620 R29 2.54527 -0.00000 0.00004 0.00010 0.00015 2.54541 R30 2.05695 -0.00001 0.00013 -0.00010 0.00003 2.05698 R31 2.51654 -0.00007 -0.00024 0.00012 -0.00012 2.51642 R32 2.79139 0.00004 -0.00002 0.00010 0.00009 2.79148 R33 2.04984 0.00001 -0.00001 0.00000 -0.00001 2.04984 R34 2.57982 -0.00001 -0.00004 0.00003 -0.00000 2.57982 R35 2.04001 -0.00001 0.00006 -0.00009 -0.00003 2.03998 R36 2.78657 0.00000 -0.00007 0.00008 0.00000 2.78657 R37 2.64433 0.00000 -0.00004 0.00005 0.00002 2.64435 R38 2.64291 -0.00005 0.00028 -0.00019 0.00009 2.64300 R39 2.61397 0.00006 -0.00024 0.00023 -0.00001 2.61396 R40 2.04799 -0.00002 0.00008 -0.00012 -0.00004 2.04795 R41 2.64263 -0.00003 0.00012 -0.00010 0.00002 2.64265 R42 2.04802 -0.00002 0.00008 -0.00010 -0.00001 2.04801 R43 2.64058 0.00000 0.00002 0.00001 0.00003 2.64061 R44 2.70968 -0.00003 0.00007 -0.00011 -0.00004 2.70964 R45 2.61586 0.00005 -0.00028 0.00021 -0.00006 2.61579 R46 2.04828 -0.00002 0.00013 -0.00013 -0.00000 2.04828 R47 2.04569 0.00001 -0.00004 0.00001 -0.00003 2.04566 A1 1.55336 -0.00001 0.00023 -0.00026 -0.00002 1.55334 A2 1.86935 0.00001 -0.00053 0.00061 0.00008 1.86943 A3 1.79647 0.00008 0.00058 -0.00038 0.00020 1.79667 A4 1.79557 0.00016 0.00027 -0.00009 0.00019 1.79576 A5 1.90747 -0.00002 -0.00035 0.00021 -0.00014 1.90734 A6 2.09541 0.00000 -0.00020 -0.00005 -0.00025 2.09516 A7 2.28021 0.00001 0.00057 -0.00017 0.00040 2.28061 A8 1.95516 0.00001 0.00011 -0.00010 0.00001 1.95517 A9 1.99868 -0.00017 -0.00038 0.00016 -0.00022 1.99847 A10 2.15894 0.00008 0.00024 -0.00010 0.00014 2.15908 A11 2.12556 0.00009 0.00014 -0.00007 0.00008 2.12564 A12 1.92655 -0.00005 -0.00013 0.00009 -0.00004 1.92651 A13 2.21139 0.00006 0.00015 0.00008 0.00023 2.21162 A14 2.14524 -0.00001 -0.00002 -0.00017 -0.00019 2.14505 A15 1.93185 -0.00004 0.00009 -0.00020 -0.00011 1.93174 A16 1.88831 0.00003 0.00011 0.00016 0.00026 1.88858 A17 1.90210 -0.00001 0.00005 -0.00013 -0.00009 1.90201 A18 1.96005 -0.00001 0.00013 0.00006 0.00019 1.96024 A19 1.87485 0.00003 -0.00054 0.00020 -0.00034 1.87451 A20 1.90598 -0.00001 0.00016 -0.00009 0.00007 1.90605 A21 1.97107 0.00000 -0.00034 0.00000 -0.00034 1.97073 A22 2.00789 -0.00001 0.00015 -0.00031 -0.00016 2.00773 A23 2.00514 0.00002 -0.00035 0.00055 0.00020 2.00534 A24 2.12709 -0.00001 0.00014 -0.00000 0.00013 2.12723 A25 2.10637 -0.00000 0.00055 -0.00010 0.00044 2.10681 A26 2.03497 0.00006 -0.00042 0.00005 -0.00037 2.03460 A27 2.15237 -0.00010 -0.00026 -0.00024 -0.00050 2.15187 A28 1.94407 0.00001 0.00043 -0.00016 0.00026 1.94433 A29 2.08001 0.00004 -0.00005 0.00029 0.00025 2.08026 A30 2.10248 -0.00003 0.00007 0.00017 0.00024 2.10272 A31 2.10079 0.00001 0.00015 0.00003 0.00018 2.10097 A32 2.08211 0.00000 -0.00001 -0.00001 -0.00003 2.08209 A33 2.10018 -0.00001 -0.00014 -0.00001 -0.00016 2.10003 A34 2.10875 -0.00003 0.00041 -0.00034 0.00007 2.10882 A35 2.07225 0.00006 -0.00002 0.00020 0.00018 2.07243 A36 2.08597 -0.00002 -0.00037 0.00004 -0.00033 2.08565 A37 2.02853 -0.00002 0.00042 -0.00016 0.00026 2.02879 A38 2.06365 0.00003 -0.00037 0.00023 -0.00015 2.06351 A39 2.17476 -0.00001 0.00001 -0.00008 -0.00007 2.17470 A40 2.13743 0.00001 -0.00010 -0.00019 -0.00029 2.13714 A41 2.05601 -0.00007 -0.00038 0.00001 -0.00036 2.05565 A42 2.11701 0.00008 0.00011 -0.00009 0.00002 2.11703 A43 2.10142 -0.00001 0.00029 0.00010 0.00039 2.10181 A44 2.18862 0.00007 -0.00031 0.00041 0.00010 2.18872 A45 2.02794 -0.00006 0.00001 -0.00013 -0.00012 2.02782 A46 2.14836 0.00003 -0.00016 0.00008 -0.00008 2.14828 A47 1.93196 -0.00002 0.00024 -0.00036 -0.00012 1.93184 A48 1.93939 -0.00001 0.00017 -0.00013 0.00005 1.93944 A49 1.98898 -0.00002 -0.00018 0.00017 -0.00001 1.98897 A50 2.19521 0.00005 -0.00028 0.00022 -0.00006 2.19515 A51 2.09871 -0.00004 0.00045 -0.00037 0.00007 2.09879 A52 1.93396 0.00003 -0.00029 0.00032 0.00003 1.93399 A53 2.10077 -0.00003 0.00061 -0.00047 0.00013 2.10090 A54 2.24845 0.00000 -0.00032 0.00015 -0.00016 2.24828 A55 1.99326 -0.00001 0.00013 -0.00013 -0.00000 1.99325 A56 2.07747 -0.00000 0.00001 -0.00003 -0.00002 2.07745 A57 2.21246 0.00002 -0.00014 0.00016 0.00002 2.21248 A58 2.12055 0.00002 -0.00010 0.00011 0.00001 2.12056 A59 2.08849 -0.00001 0.00000 -0.00002 -0.00002 2.08847 A60 2.07415 -0.00001 0.00010 -0.00009 0.00001 2.07416 A61 2.10886 0.00001 -0.00006 0.00005 -0.00001 2.10886 A62 2.10115 0.00000 -0.00004 0.00006 0.00003 2.10117 A63 2.07318 -0.00001 0.00010 -0.00012 -0.00002 2.07316 A64 2.09063 -0.00001 0.00007 -0.00010 -0.00003 2.09060 A65 2.09922 0.00000 0.00004 -0.00003 0.00000 2.09922 A66 2.09334 0.00001 -0.00011 0.00013 0.00002 2.09336 A67 2.09331 0.00001 -0.00009 0.00014 0.00005 2.09335 A68 2.09407 -0.00001 -0.00002 -0.00003 -0.00005 2.09402 A69 2.09581 -0.00001 0.00011 -0.00011 0.00000 2.09581 A70 2.09082 -0.00002 0.00015 -0.00017 -0.00002 2.09080 A71 2.09292 0.00001 -0.00016 0.00016 0.00000 2.09292 A72 2.09945 0.00001 0.00001 0.00001 0.00002 2.09947 A73 2.10861 0.00002 -0.00017 0.00017 -0.00001 2.10861 A74 2.07588 -0.00001 -0.00007 0.00003 -0.00004 2.07584 A75 2.09869 -0.00001 0.00024 -0.00019 0.00005 2.09874 A76 3.14113 0.00002 0.00010 0.00002 0.00012 3.14126 A77 3.14296 -0.00007 -0.00026 -0.00190 -0.00216 3.14081 D1 0.00977 0.00001 -0.00020 0.00011 -0.00009 0.00967 D2 3.12600 0.00001 -0.00062 0.00059 -0.00004 3.12597 D3 -0.00860 -0.00001 0.00022 -0.00011 0.00011 -0.00849 D4 3.13742 -0.00000 0.00022 -0.00008 0.00014 3.13756 D5 -0.81616 0.00003 -0.00068 0.00126 0.00059 -0.81558 D6 1.73475 -0.00000 -0.00071 0.00082 0.00010 1.73485 D7 2.95694 -0.00000 -0.00070 0.00070 0.00000 2.95695 D8 -0.00763 -0.00004 -0.00057 -0.00031 -0.00088 -0.00851 D9 3.13362 0.00001 0.00010 0.00009 0.00019 3.13382 D10 0.00747 0.00002 0.00030 -0.00001 0.00029 0.00777 D11 -3.13025 0.00001 0.00083 -0.00041 0.00042 -3.12983 D12 0.00040 -0.00003 -0.00037 -0.00046 -0.00083 -0.00043 D13 3.12892 -0.00003 0.00088 -0.00096 -0.00008 3.12885 D14 0.00458 0.00005 0.00059 0.00048 0.00107 0.00565 D15 -3.13668 -0.00001 -0.00007 0.00009 0.00002 -3.13666 D16 -0.00523 0.00001 0.00004 0.00030 0.00034 -0.00489 D17 3.13267 0.00002 -0.00047 0.00069 0.00022 3.13289 D18 -3.13192 0.00000 -0.00137 0.00087 -0.00051 -3.13243 D19 0.00598 0.00001 -0.00188 0.00125 -0.00063 0.00535 D20 -0.86695 -0.00004 -0.00279 0.00028 -0.00252 -0.86946 D21 -3.02141 -0.00002 -0.00308 0.00022 -0.00286 -3.02427 D22 1.19123 -0.00003 -0.00336 0.00032 -0.00305 1.18819 D23 2.25839 -0.00003 -0.00125 -0.00034 -0.00159 2.25680 D24 0.10393 -0.00001 -0.00154 -0.00039 -0.00193 0.10200 D25 -1.96661 -0.00002 -0.00182 -0.00029 -0.00212 -1.96873 D26 -0.00806 -0.00001 0.00013 -0.00008 0.00005 -0.00801 D27 -3.12584 -0.00001 0.00053 -0.00053 -0.00000 -3.12584 D28 0.00119 -0.00000 0.00005 -0.00001 0.00004 0.00123 D29 -3.13976 0.00000 -0.00020 0.00013 -0.00006 -3.13982 D30 1.14727 -0.00003 0.00102 -0.00063 0.00039 1.14766 D31 -1.35810 -0.00000 0.00107 -0.00003 0.00103 -1.35707 D32 -2.66657 0.00001 0.00065 0.00023 0.00088 -2.66569 D33 -3.02342 -0.00003 0.00131 -0.00053 0.00078 -3.02264 D34 0.75440 0.00000 0.00135 0.00007 0.00142 0.75582 D35 -0.55408 0.00002 0.00094 0.00033 0.00127 -0.55280 D36 -0.92748 -0.00002 0.00123 -0.00048 0.00075 -0.92672 D37 2.85034 0.00001 0.00128 0.00012 0.00140 2.85174 D38 1.54186 0.00002 0.00086 0.00039 0.00125 1.54311 D39 -0.03880 0.00001 -0.00060 0.00037 -0.00023 -0.03903 D40 -2.56611 0.00005 -0.00027 0.00106 0.00079 -2.56533 D41 2.45431 -0.00002 -0.00081 -0.00013 -0.00094 2.45337 D42 -0.07300 0.00002 -0.00048 0.00055 0.00007 -0.07293 D43 0.09714 0.00003 -0.00044 0.00070 0.00026 0.09741 D44 2.66920 0.00003 -0.00064 0.00096 0.00032 2.66952 D45 -2.36002 -0.00001 -0.00008 0.00002 -0.00005 -2.36008 D46 0.21204 -0.00001 -0.00028 0.00028 -0.00000 0.21204 D47 -2.86820 0.00005 0.00209 0.00038 0.00247 -2.86573 D48 0.28855 0.00005 0.00245 -0.00004 0.00241 0.29096 D49 -0.27022 -0.00002 0.00161 -0.00026 0.00134 -0.26888 D50 2.88653 -0.00003 0.00197 -0.00069 0.00128 2.88781 D51 2.30203 -0.00000 0.00237 0.00027 0.00264 2.30467 D52 -0.82440 -0.00001 0.00273 -0.00016 0.00257 -0.82183 D53 0.05776 -0.00001 -0.00311 -0.00035 -0.00346 0.05430 D54 3.05946 -0.00001 -0.00288 -0.00015 -0.00304 3.05643 D55 -2.49728 0.00001 -0.00255 0.00024 -0.00231 -2.49959 D56 0.50443 0.00001 -0.00232 0.00044 -0.00189 0.50254 D57 1.22197 -0.00003 -0.00329 -0.00034 -0.00363 1.21834 D58 -2.05951 -0.00003 -0.00306 -0.00014 -0.00321 -2.06271 D59 -0.20629 -0.00001 -0.00022 -0.00064 -0.00087 -0.20716 D60 -2.56076 0.00000 -0.00065 -0.00005 -0.00069 -2.56145 D61 2.31370 0.00002 0.00072 -0.00017 0.00055 2.31425 D62 -0.04078 0.00004 0.00030 0.00043 0.00073 -0.04005 D63 3.13529 -0.00000 -0.00064 0.00033 -0.00030 3.13499 D64 -0.20122 0.00000 -0.00052 -0.00020 -0.00072 -0.20194 D65 -0.02162 0.00000 -0.00100 0.00077 -0.00023 -0.02185 D66 2.92505 0.00001 -0.00088 0.00023 -0.00065 2.92440 D67 -2.84327 0.00002 0.00022 -0.00002 0.00020 -2.84307 D68 0.48196 0.00000 -0.00009 0.00005 -0.00004 0.48192 D69 0.48917 0.00003 0.00005 0.00056 0.00062 0.48979 D70 -2.46879 0.00001 -0.00026 0.00063 0.00037 -2.46842 D71 -0.26038 -0.00004 -0.00090 -0.00040 -0.00130 -0.26168 D72 2.68450 -0.00002 -0.00062 -0.00044 -0.00105 2.68345 D73 2.75013 0.00002 0.00226 0.00013 0.00239 2.75252 D74 -0.24662 0.00003 0.00206 -0.00008 0.00198 -0.24464 D75 -0.10096 -0.00001 0.00135 -0.00024 0.00111 -0.09985 D76 3.01381 -0.00001 0.00089 0.00028 0.00117 3.01498 D77 1.23435 0.00002 0.00112 0.00022 0.00135 1.23570 D78 -1.93406 0.00002 0.00067 0.00074 0.00141 -1.93266 D79 -2.69722 0.00000 0.00157 -0.00047 0.00110 -2.69611 D80 0.41755 0.00001 0.00112 0.00004 0.00116 0.41872 D81 0.00618 0.00001 -0.00020 0.00009 -0.00011 0.00607 D82 -3.13611 0.00001 0.00007 -0.00007 0.00000 -3.13611 D83 -3.14031 0.00000 -0.00020 0.00006 -0.00014 -3.14045 D84 0.00058 -0.00000 0.00007 -0.00010 -0.00002 0.00055 D85 -3.11665 -0.00002 -0.00138 -0.00060 -0.00199 -3.11863 D86 0.02494 -0.00001 -0.00142 -0.00057 -0.00199 0.02295 D87 0.02568 -0.00001 -0.00167 -0.00044 -0.00211 0.02358 D88 -3.11591 -0.00001 -0.00170 -0.00040 -0.00211 -3.11802 D89 -3.14028 0.00000 -0.00013 0.00002 -0.00010 -3.14039 D90 0.00300 -0.00000 -0.00024 0.00001 -0.00023 0.00277 D91 0.00131 -0.00000 -0.00009 -0.00001 -0.00010 0.00121 D92 -3.13858 -0.00000 -0.00020 -0.00003 -0.00023 -3.13881 D93 3.14082 -0.00000 0.00013 -0.00005 0.00008 3.14090 D94 -0.00066 0.00000 0.00008 -0.00000 0.00008 -0.00058 D95 -0.00078 0.00000 0.00009 -0.00001 0.00008 -0.00070 D96 3.14093 0.00000 0.00004 0.00003 0.00008 3.14101 D97 -0.00090 -0.00000 0.00003 0.00000 0.00003 -0.00087 D98 -3.14158 0.00000 -0.00003 0.00002 -0.00001 -3.14159 D99 3.13902 0.00000 0.00014 0.00002 0.00015 3.13918 D100 -0.00165 0.00000 0.00008 0.00003 0.00012 -0.00154 D101 -0.00006 0.00000 0.00003 0.00003 0.00007 0.00000 D102 -3.14104 0.00000 0.00007 0.00000 0.00008 -3.14096 D103 3.14062 0.00000 0.00009 0.00001 0.00010 3.14072 D104 -0.00036 0.00000 0.00013 -0.00001 0.00011 -0.00024 D105 0.00059 -0.00000 -0.00003 -0.00006 -0.00009 0.00050 D106 -3.14144 -0.00000 -0.00003 -0.00001 -0.00004 -3.14148 D107 3.14156 -0.00000 -0.00007 -0.00003 -0.00010 3.14147 D108 -0.00046 -0.00000 -0.00007 0.00002 -0.00005 -0.00051 D109 -0.00016 0.00000 -0.00003 0.00005 0.00001 -0.00014 D110 3.14132 0.00000 0.00002 0.00000 0.00002 3.14133 D111 -3.14132 -0.00000 -0.00003 -0.00000 -0.00003 -3.14135 D112 0.00015 -0.00000 0.00002 -0.00005 -0.00003 0.00012 Item Value Threshold Converged? Maximum Force 0.000319 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.008173 0.000006 NO RMS Displacement 0.001918 0.000004 NO Predicted change in Energy=-1.200194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712564 5.284024 7.307505 2 9 0 -1.131672 7.894406 3.776694 3 9 0 3.828019 9.714472 3.929047 4 8 0 3.136320 5.679753 4.876776 5 1 0 3.376320 5.430127 3.958257 6 7 0 5.341613 7.388332 0.973380 7 7 0 4.504303 5.994110 2.525179 8 7 0 5.002484 7.108578 3.113313 9 7 0 2.012972 7.548488 8.469713 10 7 0 -0.436285 9.367274 15.443298 11 6 0 4.727968 6.212665 1.243599 12 6 0 5.492111 7.925380 2.170403 13 6 0 4.931023 7.263578 4.556868 14 6 0 3.525208 6.991277 5.055756 15 6 0 2.379576 8.046479 4.914119 16 6 0 1.040174 7.526075 4.558214 17 6 0 0.084931 8.358211 4.109520 18 6 0 0.280631 9.789247 4.211278 19 6 0 1.557145 10.218714 4.191098 20 6 0 2.589849 9.398820 4.376938 21 6 0 3.031643 7.619901 6.287993 22 6 0 2.280553 6.932185 7.358035 23 6 0 1.073103 5.487689 8.886042 24 6 0 1.325647 6.745389 9.353084 25 6 0 0.940357 7.292900 10.666933 26 6 0 0.265372 6.514595 11.613910 27 6 0 -0.090716 7.042824 12.841734 28 6 0 0.226716 8.370524 13.145140 29 6 0 0.901470 9.157826 12.208416 30 6 0 1.252490 8.619205 10.982557 31 6 0 -0.139714 8.922147 14.416931 32 1 0 4.438414 5.499256 0.485464 33 1 0 5.936626 8.883056 2.397104 34 1 0 0.833839 6.471219 4.676396 35 1 0 -0.576003 10.408949 4.470110 36 1 0 3.637522 8.424463 6.690764 37 1 0 0.556930 4.675307 9.374865 38 1 0 0.013358 5.483205 11.396679 39 1 0 -0.613328 6.431957 13.568545 40 1 0 1.147404 10.186828 12.444043 41 1 0 1.775124 9.222549 10.251340 42 1 0 5.270911 8.263292 4.807831 43 1 0 5.592026 6.530719 5.026126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231672 0.000000 3 F 5.959698 5.285299 0.000000 4 O 2.844666 4.932608 4.201856 0.000000 5 H 3.742579 5.140780 4.308189 0.981627 0.000000 6 N 7.597319 7.072347 4.054363 4.797818 4.075099 7 N 5.582892 6.077962 4.033522 2.738651 1.908962 8 N 5.634165 6.219764 2.972453 2.938352 2.485063 9 N 2.562961 5.659759 5.348226 4.202770 5.167147 10 N 9.353161 11.779752 12.283436 11.747881 12.725693 11 C 6.835641 6.601530 4.503798 4.002164 3.131882 12 C 6.903011 6.815837 3.010462 4.232853 3.728174 13 C 4.673663 6.145151 2.760010 2.414912 2.477293 14 C 3.357196 4.913061 2.962593 1.379624 1.914121 15 C 3.715422 3.694012 2.418791 2.485045 2.958457 16 C 3.610748 2.337382 3.599585 2.811443 3.195391 17 C 4.725137 1.343879 3.985313 4.132044 4.407924 18 C 5.651026 2.402890 3.559383 5.048345 5.352498 19 C 5.838434 3.578250 2.340897 4.854494 5.127785 20 C 5.127319 4.058728 1.353996 3.792088 4.067475 21 C 2.869790 4.869822 3.253624 2.401388 3.215833 22 C 1.744019 5.039360 4.679073 2.908190 3.874968 23 C 1.715275 6.062900 7.072980 4.513088 5.439779 24 C 2.543557 6.201192 6.670643 4.944840 5.919403 25 C 3.989692 7.220146 7.720214 6.399251 7.376325 26 C 4.706781 8.079453 9.054765 7.370771 8.334452 27 C 6.080533 9.164264 10.096047 8.701280 9.671468 28 C 6.768471 9.478380 9.985587 9.169072 10.147155 29 C 6.299456 8.764920 8.799005 8.416917 9.385401 30 C 4.984085 7.624567 7.588475 7.033473 8.001354 31 C 8.198220 10.735682 11.241280 10.595285 11.573269 32 H 7.349614 6.898897 5.477124 4.583846 3.632232 33 H 7.409978 7.269218 2.735750 4.924595 4.573301 34 H 3.017337 2.588080 4.476866 2.442946 2.839684 35 H 6.289134 2.666931 4.491153 6.025945 6.377423 36 H 3.734728 5.614087 3.054094 3.327941 4.062127 37 H 2.445404 6.674840 8.108645 5.281568 6.152914 38 H 4.432643 8.073980 9.392592 7.231920 8.163483 39 H 6.777031 9.914020 11.109473 9.495921 10.453641 40 H 7.123265 9.250531 8.939461 9.029564 9.980122 41 H 4.917525 7.220419 6.665414 6.579528 7.519919 42 H 5.271266 6.495567 2.227133 3.352001 3.512560 43 H 4.670029 6.973438 3.801524 2.603256 2.694624 6 7 8 9 10 6 N 0.000000 7 N 2.247893 0.000000 8 N 2.184625 1.355037 0.000000 9 N 8.203689 6.630257 6.149937 0.000000 10 N 15.706013 14.236062 13.664203 7.611684 0.000000 11 C 1.353430 1.319181 2.091375 7.834051 15.435431 12 C 1.320581 2.198052 1.340142 7.206092 14.608035 13 C 3.609090 2.433392 1.453609 4.889433 12.318600 14 C 4.485842 2.890812 2.443193 3.775241 11.368369 15 C 4.973554 3.799173 3.316957 3.608967 10.978943 16 C 5.601106 4.298877 4.238154 4.030715 11.137998 17 C 6.197479 5.256421 5.170720 4.835729 11.390540 18 C 6.470078 5.923293 5.539622 5.114321 11.262785 19 C 5.717251 5.413714 4.764969 5.064033 11.459090 20 C 4.816479 4.322753 3.558478 4.528501 11.472699 21 C 5.799543 4.355536 3.771506 2.408877 9.944820 22 C 7.095208 5.401995 5.045561 1.298945 8.870308 23 C 9.189279 7.245011 7.168801 2.302950 7.767048 24 C 9.314547 7.568920 7.251604 1.377580 6.860715 25 C 10.646367 8.982023 8.578579 2.458374 5.386264 26 C 11.821697 10.042135 9.749522 3.742862 4.826419 27 C 13.057082 11.342192 10.981219 4.878091 3.505799 28 C 13.239283 11.693103 11.182040 5.072087 2.591258 29 C 12.209505 10.805303 10.185216 4.219396 3.506839 30 C 10.882077 9.433592 8.847002 2.835340 4.828021 31 C 14.598856 13.097865 12.550020 6.472279 1.157378 32 H 2.149986 2.099918 3.132680 8.592459 16.200650 33 H 2.148309 3.227067 2.129401 7.352055 14.527617 34 H 5.905374 4.281083 4.497450 4.115837 11.221699 35 H 7.507958 7.005931 6.622150 5.557144 11.023405 36 H 6.055243 4.900003 4.048806 2.563426 9.700085 37 H 10.041845 8.014936 8.055482 3.345822 7.734786 38 H 11.860227 9.956563 9.805477 4.102558 5.627015 39 H 13.964747 12.179401 11.887264 5.843132 3.487425 40 H 12.529927 11.279695 10.554609 4.848231 3.489308 41 H 10.107657 8.807088 8.113948 2.456266 5.645149 42 H 3.933646 3.308682 2.068045 4.953230 12.120397 43 H 4.150055 2.779537 2.083346 5.069889 12.365439 11 12 13 14 15 11 C 0.000000 12 C 2.091954 0.000000 13 C 3.481867 2.539294 0.000000 14 C 4.072519 3.614764 1.516362 0.000000 15 C 4.727635 4.150966 2.692665 1.563964 0.000000 16 C 5.129478 5.067626 3.899694 2.590164 1.480367 17 C 5.862991 5.760652 4.988281 3.820913 2.451520 18 C 6.432563 5.899042 5.303261 4.366813 2.817232 19 C 5.898330 4.982625 4.499963 3.877790 2.432644 20 C 4.953882 3.932295 3.173756 2.670572 1.470240 21 C 5.504884 4.806430 2.594495 1.468735 1.579459 22 C 6.625245 6.181591 3.870575 2.617851 2.687783 23 C 8.502386 8.400582 6.064576 4.790061 4.902086 24 C 8.810410 8.387055 6.022536 4.833792 4.744260 25 C 10.213331 9.659685 7.297888 6.185284 5.977801 26 C 11.293771 10.885262 8.493004 7.339151 7.190530 27 C 12.586724 12.075768 9.690490 8.584813 8.364015 28 C 12.905979 12.180615 9.854656 8.844235 8.514077 29 C 11.980954 11.106512 8.852777 7.920762 7.525068 30 C 10.616858 9.803562 7.527205 6.553042 6.198732 31 C 14.302877 13.516229 11.210891 10.236772 9.870008 32 H 1.080538 3.136140 4.464507 4.893633 5.508188 33 H 3.149987 1.079875 2.880716 4.057364 4.437097 34 H 5.197613 5.485807 4.174809 2.767280 2.219743 35 H 7.493416 6.948293 6.342572 5.370605 3.809706 36 H 5.979359 4.911440 2.752147 2.177129 2.209472 37 H 9.267066 9.317900 7.003209 5.729667 5.880909 38 H 11.218052 11.004777 8.610237 7.403693 7.361586 39 H 13.434353 13.016311 10.613282 9.481978 9.298562 40 H 12.412266 11.381489 9.223269 8.393585 7.924588 41 H 9.945757 8.988892 6.798844 5.919075 5.498584 42 H 4.147724 2.668172 1.085327 2.174160 2.901400 43 H 3.892976 3.179656 1.092800 2.117719 3.553859 16 17 18 19 20 16 C 0.000000 17 C 1.343974 0.000000 18 C 2.412305 1.447936 0.000000 19 C 2.766286 2.373930 1.346974 0.000000 20 C 2.437525 2.725618 2.347843 1.331631 0.000000 21 C 2.639486 3.738176 4.072699 3.650335 2.647993 22 C 3.119333 4.172188 4.697294 4.621048 3.881609 23 C 4.783952 5.659641 6.401940 6.682769 6.158692 24 C 4.866388 5.624547 6.065913 6.226048 5.779354 25 C 6.113982 6.698232 6.952875 7.132830 6.835186 26 C 7.169815 7.729640 8.094599 8.395672 8.129927 27 C 8.374314 8.832477 9.064520 9.361369 9.186344 28 C 8.666608 9.036740 9.045970 9.239086 9.139101 29 C 7.823518 8.179134 8.046015 8.113740 8.015033 30 C 6.520137 6.976385 6.940009 6.983921 6.784581 31 C 10.026736 10.325270 10.251044 10.446439 10.415335 32 H 5.678320 6.345094 7.040800 6.656329 5.810969 33 H 5.521507 6.119654 6.008552 4.917545 3.922585 34 H 1.081324 2.107830 3.395833 3.847389 3.426965 35 H 3.306169 2.184580 1.088507 2.159712 3.324404 36 H 3.478662 4.391824 4.390810 3.714248 2.720438 37 H 5.617875 6.442858 7.272644 7.655144 7.171026 38 H 7.210567 7.834122 8.381135 8.759494 8.440801 39 H 9.225900 9.678387 9.981434 10.343453 10.175867 40 H 8.323304 8.598660 8.287810 8.263172 8.232848 41 H 5.985804 6.428513 6.247960 6.145437 5.933249 42 H 4.301737 5.233645 5.252363 4.242180 2.943329 43 H 4.682845 5.874350 6.284338 5.529814 4.202442 21 22 23 24 25 21 C 0.000000 22 C 1.477186 0.000000 23 C 3.889995 2.424729 0.000000 24 C 3.615241 2.219675 1.365179 0.000000 25 C 4.863694 3.588182 2.539287 1.474591 0.000000 26 C 6.102405 4.727347 3.024604 2.507745 1.399331 27 C 7.282421 5.975459 4.406860 3.776935 2.419795 28 C 7.446577 6.306952 5.212199 4.269473 2.795007 29 C 6.477210 5.511946 4.953537 3.762008 2.419841 30 C 5.118879 4.127967 3.772790 2.484295 1.398617 31 C 8.822300 7.723060 6.622473 5.703342 4.228887 32 H 6.336046 7.344513 9.049594 9.480339 10.914021 33 H 5.017321 6.464024 8.791399 8.614894 9.791904 34 H 2.957542 3.081664 4.329630 4.710462 6.047565 35 H 4.909032 5.346766 6.814602 6.393854 7.099980 36 H 1.084728 2.124502 4.474386 3.905381 4.936097 37 H 4.931897 3.483099 1.079512 2.208311 2.944189 38 H 6.306678 4.852872 2.725138 2.737060 2.160290 39 H 8.228212 6.869878 5.065721 4.650590 3.402134 40 H 6.930831 6.143631 5.894641 4.629179 3.402323 41 H 4.455944 3.724572 4.038074 2.673053 2.143151 42 H 2.760282 4.149413 6.477451 6.207129 7.350132 43 H 3.055191 4.069992 6.033866 6.080349 7.351031 26 27 28 29 30 26 C 0.000000 27 C 1.383249 0.000000 28 C 2.406373 1.398429 0.000000 29 C 2.782935 2.420487 1.397351 0.000000 30 C 2.408815 2.783113 2.406412 1.384217 0.000000 31 C 3.717166 2.452651 1.433880 2.452988 3.718189 32 H 11.928432 13.250397 13.647342 12.779777 11.404961 33 H 11.078007 12.198590 12.181381 11.031325 9.783698 34 H 6.960900 8.237371 8.700320 7.997109 6.675086 35 H 8.179717 9.036060 8.947383 7.976817 6.997037 36 H 6.265489 7.324146 7.300375 6.202281 4.913836 37 H 2.912269 4.247795 5.289484 5.314197 4.315415 38 H 1.083728 2.128715 3.382195 3.866588 3.397270 39 H 2.144655 1.083761 2.154759 3.402195 3.866868 40 H 3.866832 3.402331 2.153640 1.083904 2.145793 41 H 3.386585 3.865579 3.390810 2.144203 1.082519 42 H 8.627634 9.735511 9.745056 8.640651 7.375745 43 H 8.471860 9.676753 9.904031 8.971528 7.659793 31 32 33 34 35 31 C 0.000000 32 H 15.058592 0.000000 33 H 13.468470 4.165226 0.000000 34 H 10.091227 5.612627 6.086917 0.000000 35 H 10.066785 8.070122 7.002860 4.187592 0.000000 36 H 8.614456 6.906809 4.892004 3.966545 5.159775 37 H 6.628981 9.734796 9.763986 5.037617 7.629863 38 H 4.579484 11.774379 11.297630 6.841898 8.519839 39 H 2.673035 14.055498 13.179943 9.009226 9.929722 40 H 2.673645 13.259400 11.206135 8.616287 8.161070 41 H 4.594453 10.785562 8.895076 6.287752 6.352791 42 H 11.047341 5.197673 2.576604 4.787109 6.237332 43 H 11.258730 4.797118 3.544572 4.771393 7.307148 36 37 38 39 40 36 H 0.000000 37 H 5.545324 0.000000 38 H 6.628062 2.244082 0.000000 39 H 8.327286 4.694920 2.451503 0.000000 40 H 6.512053 6.336037 4.950464 4.296946 0.000000 41 H 4.096726 4.788487 4.289325 4.949339 2.476250 42 H 2.497873 7.480177 8.876017 10.711124 8.889040 43 H 3.190200 6.906973 8.532455 10.558841 9.388679 41 42 43 41 H 0.000000 42 H 6.540068 0.000000 43 H 7.008392 1.775550 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197757 0.0637474 0.0615932 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0987253361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.002768 -0.001178 0.000725 Rot= 1.000000 0.000022 0.000016 -0.000072 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1934 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2470 2413. Error on total polarization charges = 0.00917 SCF Done: E(RCAM-B3LYP) = -1754.11689222 A.U. after 9 cycles NFock= 9 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 -0.000004465 -0.000031025 0.000031031 2 9 -0.000124244 -0.000087035 -0.000035051 3 9 -0.000095422 -0.000036333 0.000056474 4 8 -0.000012140 -0.000015030 -0.000181511 5 1 -0.000016427 0.000018589 0.000132123 6 7 -0.000032485 -0.000017255 -0.000148290 7 7 0.000012911 0.000099850 -0.000032417 8 7 0.000118465 0.000004152 -0.000079903 9 7 -0.000017725 0.000012885 0.000037451 10 7 0.000021751 0.000012146 0.000067116 11 6 -0.000032478 -0.000174806 -0.000001946 12 6 -0.000073198 0.000048566 0.000305857 13 6 -0.000122442 0.000026146 0.000008739 14 6 0.000183238 0.000034639 -0.000035236 15 6 -0.000109309 -0.000028914 0.000160970 16 6 -0.000029544 0.000058940 -0.000017367 17 6 0.000190911 0.000056506 0.000024859 18 6 -0.000031392 0.000011919 0.000033228 19 6 -0.000010441 -0.000025678 -0.000036442 20 6 0.000147863 0.000059435 -0.000087265 21 6 -0.000051227 -0.000010962 -0.000066535 22 6 0.000019868 -0.000040769 -0.000015434 23 6 0.000004971 0.000062511 -0.000009228 24 6 0.000006707 -0.000001713 0.000005815 25 6 0.000023968 0.000058231 0.000006562 26 6 0.000017637 0.000000318 -0.000075414 27 6 -0.000016464 0.000053726 0.000089808 28 6 0.000020079 -0.000052208 0.000007288 29 6 -0.000007408 0.000076059 0.000080580 30 6 -0.000015927 -0.000145541 -0.000062660 31 6 -0.000054199 -0.000003481 -0.000094845 32 1 0.000000832 -0.000005672 -0.000020739 33 1 0.000019925 0.000001763 0.000014396 34 1 -0.000006451 -0.000012513 -0.000011562 35 1 0.000030340 0.000011361 0.000003459 36 1 0.000005645 0.000024394 -0.000014361 37 1 0.000003888 -0.000019396 -0.000022657 38 1 -0.000007038 0.000002561 0.000000744 39 1 0.000006913 0.000005543 -0.000010601 40 1 -0.000002399 -0.000023407 -0.000006067 41 1 0.000005277 0.000014152 -0.000006907 42 1 0.000005868 -0.000004220 0.000009995 43 1 0.000025769 -0.000018429 -0.000004057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305857 RMS 0.000065466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210267 RMS 0.000032543 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= -1.02D-06 DEPred=-1.20D-06 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 4.2426D-01 4.0606D-02 Trust test= 8.50D-01 RLast= 1.35D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00639 0.01069 0.01107 0.01163 Eigenvalues --- 0.01446 0.01538 0.01649 0.01706 0.01776 Eigenvalues --- 0.01803 0.01856 0.01979 0.02018 0.02059 Eigenvalues --- 0.02113 0.02126 0.02147 0.02175 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02320 0.02398 0.02429 0.02493 0.02521 Eigenvalues --- 0.02561 0.02576 0.02654 0.02916 0.03542 Eigenvalues --- 0.04533 0.04664 0.05540 0.05811 0.06577 Eigenvalues --- 0.08361 0.09177 0.09285 0.11087 0.12977 Eigenvalues --- 0.13068 0.15811 0.15927 0.15981 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16119 Eigenvalues --- 0.16734 0.17697 0.17791 0.20362 0.21018 Eigenvalues --- 0.22033 0.22953 0.22961 0.23116 0.23357 Eigenvalues --- 0.23888 0.24158 0.24319 0.24652 0.24735 Eigenvalues --- 0.24987 0.24999 0.25100 0.25889 0.26825 Eigenvalues --- 0.29567 0.30307 0.30527 0.31141 0.31846 Eigenvalues --- 0.33237 0.33389 0.34414 0.34587 0.34996 Eigenvalues --- 0.35227 0.35249 0.35369 0.35377 0.35452 Eigenvalues --- 0.35474 0.35512 0.35676 0.35724 0.35812 Eigenvalues --- 0.35943 0.36014 0.36169 0.40340 0.42030 Eigenvalues --- 0.42173 0.42747 0.43430 0.46010 0.46337 Eigenvalues --- 0.47057 0.47973 0.48168 0.49010 0.49565 Eigenvalues --- 0.50249 0.51435 0.51962 0.52701 0.54552 Eigenvalues --- 0.55346 0.55777 0.57946 0.58992 0.61255 Eigenvalues --- 0.64892 0.65929 1.35724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.47643259D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96976 0.29125 -0.09191 -0.09817 -0.06924 RFO-DIIS coefs: -0.13494 0.08214 0.02263 0.02849 Iteration 1 RMS(Cart)= 0.00112210 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29572 0.00000 0.00011 -0.00001 0.00010 3.29582 R2 3.24140 -0.00002 0.00002 -0.00006 -0.00003 3.24137 R3 2.53956 0.00015 -0.00038 0.00038 -0.00001 2.53956 R4 2.55868 -0.00012 0.00041 -0.00035 0.00006 2.55874 R5 1.85501 -0.00013 0.00005 -0.00022 -0.00017 1.85484 R6 2.60711 0.00001 0.00010 -0.00002 0.00009 2.60720 R7 2.55761 0.00007 0.00001 0.00011 0.00011 2.55773 R8 2.49554 0.00021 -0.00027 0.00039 0.00012 2.49565 R9 2.56065 0.00001 0.00017 -0.00011 0.00006 2.56071 R10 2.49289 -0.00003 -0.00004 -0.00001 -0.00005 2.49284 R11 2.53250 -0.00016 0.00025 -0.00034 -0.00009 2.53242 R12 2.74692 -0.00003 -0.00007 0.00003 -0.00004 2.74688 R13 2.45465 0.00004 -0.00010 0.00010 0.00000 2.45465 R14 2.60325 -0.00002 0.00018 -0.00014 0.00003 2.60328 R15 2.18713 0.00006 0.00017 -0.00000 0.00017 2.18729 R16 2.04192 0.00002 -0.00003 0.00004 0.00002 2.04194 R17 2.04067 0.00001 -0.00003 0.00003 0.00000 2.04067 R18 2.86551 -0.00010 0.00024 -0.00027 -0.00003 2.86548 R19 2.05097 0.00000 -0.00002 -0.00001 -0.00002 2.05095 R20 2.06509 0.00003 -0.00012 0.00011 -0.00001 2.06508 R21 2.95546 0.00001 -0.00023 0.00037 0.00014 2.95560 R22 2.77551 0.00001 -0.00005 0.00003 -0.00001 2.77550 R23 2.79749 -0.00002 -0.00006 -0.00005 -0.00011 2.79738 R24 2.77835 0.00003 0.00006 0.00006 0.00011 2.77846 R25 2.98474 -0.00003 -0.00019 -0.00011 -0.00030 2.98444 R26 2.53974 -0.00005 0.00014 -0.00015 -0.00000 2.53974 R27 2.04341 0.00001 -0.00001 0.00003 0.00002 2.04342 R28 2.73620 0.00001 0.00009 -0.00004 0.00005 2.73625 R29 2.54541 -0.00000 -0.00008 0.00006 -0.00003 2.54538 R30 2.05698 -0.00002 0.00003 -0.00006 -0.00002 2.05696 R31 2.51642 -0.00000 -0.00028 0.00014 -0.00014 2.51628 R32 2.79148 0.00002 0.00003 0.00003 0.00005 2.79153 R33 2.04984 0.00002 -0.00004 0.00005 0.00001 2.04985 R34 2.57982 -0.00001 -0.00002 0.00000 -0.00002 2.57980 R35 2.03998 0.00000 -0.00001 -0.00001 -0.00002 2.03997 R36 2.78657 -0.00000 -0.00002 0.00002 -0.00000 2.78657 R37 2.64435 -0.00001 0.00003 -0.00003 0.00000 2.64435 R38 2.64300 -0.00008 0.00022 -0.00025 -0.00003 2.64297 R39 2.61396 0.00007 -0.00014 0.00020 0.00006 2.61403 R40 2.04795 -0.00000 -0.00002 -0.00001 -0.00003 2.04792 R41 2.64265 -0.00004 0.00010 -0.00012 -0.00003 2.64262 R42 2.04801 -0.00001 0.00002 -0.00004 -0.00003 2.04798 R43 2.64061 -0.00000 0.00004 -0.00003 0.00001 2.64063 R44 2.70964 -0.00001 -0.00001 -0.00003 -0.00004 2.70960 R45 2.61579 0.00008 -0.00019 0.00023 0.00004 2.61583 R46 2.04828 -0.00002 0.00005 -0.00008 -0.00004 2.04825 R47 2.04566 0.00002 -0.00006 0.00006 0.00000 2.04567 A1 1.55334 -0.00001 0.00015 -0.00017 -0.00003 1.55331 A2 1.86943 0.00002 -0.00010 0.00019 0.00009 1.86953 A3 1.79667 0.00001 0.00019 -0.00007 0.00012 1.79679 A4 1.79576 0.00008 0.00000 0.00019 0.00020 1.79595 A5 1.90734 0.00003 -0.00007 0.00002 -0.00005 1.90728 A6 2.09516 0.00000 -0.00036 0.00026 -0.00010 2.09506 A7 2.28061 -0.00003 0.00043 -0.00028 0.00015 2.28076 A8 1.95517 0.00000 0.00003 -0.00002 0.00000 1.95517 A9 1.99847 -0.00009 -0.00005 -0.00017 -0.00022 1.99824 A10 2.15908 0.00003 0.00010 -0.00000 0.00010 2.15917 A11 2.12564 0.00006 -0.00004 0.00017 0.00013 2.12577 A12 1.92651 -0.00003 -0.00007 0.00003 -0.00004 1.92646 A13 2.21162 0.00003 0.00018 -0.00002 0.00016 2.21178 A14 2.14505 0.00001 -0.00011 -0.00001 -0.00012 2.14493 A15 1.93174 -0.00004 -0.00017 0.00017 -0.00000 1.93174 A16 1.88858 0.00003 0.00023 -0.00007 0.00016 1.88873 A17 1.90201 -0.00001 0.00001 -0.00015 -0.00014 1.90187 A18 1.96024 -0.00001 0.00028 -0.00022 0.00006 1.96029 A19 1.87451 0.00004 -0.00043 0.00037 -0.00006 1.87445 A20 1.90605 -0.00001 0.00008 -0.00009 -0.00002 1.90603 A21 1.97073 -0.00000 -0.00028 0.00016 -0.00012 1.97061 A22 2.00773 -0.00001 -0.00003 -0.00011 -0.00015 2.00758 A23 2.00534 0.00002 -0.00008 0.00015 0.00007 2.00541 A24 2.12723 0.00000 0.00015 0.00003 0.00018 2.12741 A25 2.10681 -0.00000 0.00042 -0.00023 0.00019 2.10701 A26 2.03460 0.00004 -0.00013 -0.00002 -0.00014 2.03446 A27 2.15187 -0.00005 -0.00029 -0.00009 -0.00038 2.15148 A28 1.94433 -0.00000 0.00011 -0.00009 0.00002 1.94434 A29 2.08026 0.00003 0.00009 0.00022 0.00031 2.08057 A30 2.10272 -0.00002 0.00012 0.00006 0.00018 2.10290 A31 2.10097 0.00001 0.00024 -0.00009 0.00016 2.10113 A32 2.08209 0.00000 -0.00013 0.00009 -0.00004 2.08204 A33 2.10003 -0.00001 -0.00012 0.00001 -0.00011 2.09992 A34 2.10882 -0.00006 0.00026 -0.00030 -0.00004 2.10878 A35 2.07243 0.00004 0.00009 0.00011 0.00020 2.07263 A36 2.08565 0.00001 -0.00036 0.00016 -0.00019 2.08546 A37 2.02879 -0.00002 -0.00012 -0.00001 -0.00014 2.02866 A38 2.06351 0.00004 -0.00008 0.00020 0.00012 2.06363 A39 2.17470 -0.00002 0.00016 -0.00016 0.00001 2.17470 A40 2.13714 0.00001 0.00039 -0.00023 0.00016 2.13730 A41 2.05565 -0.00001 -0.00019 0.00010 -0.00009 2.05555 A42 2.11703 0.00003 0.00025 -0.00013 0.00013 2.11716 A43 2.10181 -0.00001 -0.00010 0.00008 -0.00002 2.10179 A44 2.18872 0.00004 -0.00013 0.00021 0.00007 2.18879 A45 2.02782 -0.00004 -0.00008 -0.00005 -0.00012 2.02770 A46 2.14828 0.00001 -0.00001 0.00012 0.00011 2.14839 A47 1.93184 -0.00002 0.00022 -0.00034 -0.00011 1.93173 A48 1.93944 -0.00000 0.00005 -0.00008 -0.00002 1.93941 A49 1.98897 -0.00001 -0.00012 0.00011 -0.00001 1.98896 A50 2.19515 0.00004 -0.00014 0.00016 0.00002 2.19517 A51 2.09879 -0.00003 0.00026 -0.00026 -0.00001 2.09878 A52 1.93399 0.00003 -0.00016 0.00022 0.00005 1.93404 A53 2.10090 -0.00004 0.00034 -0.00038 -0.00005 2.10085 A54 2.24828 0.00002 -0.00018 0.00017 -0.00001 2.24828 A55 1.99325 -0.00001 0.00010 -0.00013 -0.00002 1.99323 A56 2.07745 -0.00000 0.00002 -0.00003 -0.00001 2.07744 A57 2.21248 0.00002 -0.00013 0.00016 0.00003 2.21251 A58 2.12056 0.00002 -0.00010 0.00013 0.00003 2.12059 A59 2.08847 -0.00001 0.00002 -0.00003 -0.00001 2.08845 A60 2.07416 -0.00001 0.00008 -0.00010 -0.00002 2.07414 A61 2.10886 0.00001 -0.00005 0.00006 0.00001 2.10887 A62 2.10117 -0.00000 0.00004 -0.00001 0.00002 2.10119 A63 2.07316 -0.00001 0.00002 -0.00005 -0.00003 2.07312 A64 2.09060 -0.00000 -0.00002 -0.00001 -0.00003 2.09057 A65 2.09922 0.00000 -0.00002 0.00001 -0.00001 2.09921 A66 2.09336 0.00000 0.00004 -0.00000 0.00004 2.09340 A67 2.09335 -0.00000 0.00007 -0.00003 0.00004 2.09339 A68 2.09402 0.00001 -0.00007 0.00005 -0.00002 2.09400 A69 2.09581 -0.00000 -0.00000 -0.00002 -0.00002 2.09579 A70 2.09080 -0.00001 -0.00001 -0.00004 -0.00005 2.09075 A71 2.09292 0.00001 0.00001 0.00003 0.00004 2.09296 A72 2.09947 0.00000 -0.00001 0.00002 0.00001 2.09948 A73 2.10861 0.00002 -0.00008 0.00012 0.00004 2.10865 A74 2.07584 -0.00000 0.00001 -0.00002 -0.00001 2.07583 A75 2.09874 -0.00002 0.00007 -0.00010 -0.00003 2.09871 A76 3.14126 0.00001 0.00034 -0.00010 0.00024 3.14150 A77 3.14081 0.00007 0.00037 0.00110 0.00148 3.14228 D1 0.00967 0.00001 0.00031 -0.00028 0.00003 0.00970 D2 3.12597 0.00001 -0.00002 0.00023 0.00021 3.12618 D3 -0.00849 -0.00001 -0.00030 0.00027 -0.00003 -0.00853 D4 3.13756 -0.00000 -0.00005 0.00013 0.00008 3.13763 D5 -0.81558 0.00002 0.00050 0.00036 0.00086 -0.81471 D6 1.73485 0.00002 0.00031 0.00049 0.00080 1.73565 D7 2.95695 0.00000 0.00026 0.00034 0.00060 2.95755 D8 -0.00851 0.00002 0.00023 -0.00027 -0.00004 -0.00855 D9 3.13382 -0.00000 -0.00008 0.00013 0.00005 3.13386 D10 0.00777 -0.00001 -0.00007 0.00011 0.00004 0.00781 D11 -3.12983 -0.00001 0.00010 -0.00017 -0.00007 -3.12990 D12 -0.00043 0.00002 0.00022 -0.00021 0.00000 -0.00043 D13 3.12885 0.00000 0.00069 -0.00077 -0.00008 3.12876 D14 0.00565 -0.00002 -0.00028 0.00030 0.00002 0.00567 D15 -3.13666 -0.00000 0.00002 -0.00008 -0.00006 -3.13672 D16 -0.00489 -0.00001 -0.00009 0.00006 -0.00003 -0.00492 D17 3.13289 -0.00000 -0.00026 0.00034 0.00008 3.13297 D18 -3.13243 0.00001 -0.00062 0.00070 0.00007 -3.13235 D19 0.00535 0.00002 -0.00079 0.00097 0.00018 0.00553 D20 -0.86946 -0.00002 -0.00185 -0.00005 -0.00190 -0.87136 D21 -3.02427 -0.00000 -0.00224 0.00017 -0.00207 -3.02634 D22 1.18819 0.00000 -0.00247 0.00041 -0.00206 1.18613 D23 2.25680 -0.00004 -0.00127 -0.00074 -0.00201 2.25479 D24 0.10200 -0.00002 -0.00166 -0.00052 -0.00218 0.09981 D25 -1.96873 -0.00002 -0.00189 -0.00029 -0.00217 -1.97090 D26 -0.00801 -0.00001 -0.00022 0.00021 -0.00001 -0.00802 D27 -3.12584 -0.00001 0.00009 -0.00028 -0.00018 -3.12602 D28 0.00123 -0.00000 -0.00002 0.00001 -0.00001 0.00122 D29 -3.13982 0.00000 -0.00002 0.00000 -0.00002 -3.13984 D30 1.14766 -0.00002 -0.00010 -0.00004 -0.00014 1.14751 D31 -1.35707 -0.00001 0.00019 -0.00013 0.00006 -1.35701 D32 -2.66569 0.00001 -0.00006 0.00014 0.00008 -2.66561 D33 -3.02264 -0.00002 0.00026 -0.00017 0.00009 -3.02255 D34 0.75582 -0.00001 0.00055 -0.00025 0.00029 0.75612 D35 -0.55280 0.00001 0.00030 0.00002 0.00032 -0.55249 D36 -0.92672 -0.00001 0.00024 -0.00018 0.00006 -0.92666 D37 2.85174 -0.00000 0.00053 -0.00026 0.00027 2.85200 D38 1.54311 0.00002 0.00028 0.00001 0.00029 1.54340 D39 -0.03903 -0.00000 -0.00028 -0.00010 -0.00038 -0.03941 D40 -2.56533 0.00002 0.00025 0.00028 0.00053 -2.56479 D41 2.45337 -0.00001 -0.00065 0.00008 -0.00058 2.45279 D42 -0.07293 0.00002 -0.00012 0.00046 0.00034 -0.07259 D43 0.09741 0.00003 0.00002 0.00042 0.00044 0.09784 D44 2.66952 0.00002 -0.00027 0.00055 0.00028 2.66980 D45 -2.36008 0.00001 0.00005 0.00023 0.00028 -2.35980 D46 0.21204 -0.00000 -0.00025 0.00037 0.00012 0.21216 D47 -2.86573 0.00003 0.00116 0.00013 0.00129 -2.86444 D48 0.29096 0.00002 0.00125 -0.00026 0.00099 0.29195 D49 -0.26888 -0.00001 0.00056 -0.00021 0.00035 -0.26853 D50 2.88781 -0.00002 0.00065 -0.00060 0.00005 2.88786 D51 2.30467 -0.00000 0.00111 0.00011 0.00123 2.30590 D52 -0.82183 -0.00001 0.00120 -0.00027 0.00093 -0.82090 D53 0.05430 -0.00001 -0.00143 -0.00027 -0.00170 0.05260 D54 3.05643 -0.00001 -0.00169 0.00012 -0.00158 3.05485 D55 -2.49959 0.00001 -0.00086 0.00008 -0.00078 -2.50037 D56 0.50254 0.00001 -0.00112 0.00046 -0.00066 0.50188 D57 1.21834 -0.00002 -0.00141 -0.00031 -0.00172 1.21663 D58 -2.06271 -0.00002 -0.00167 0.00008 -0.00160 -2.06431 D59 -0.20716 -0.00001 -0.00001 -0.00046 -0.00046 -0.20762 D60 -2.56145 0.00000 -0.00038 -0.00003 -0.00041 -2.56186 D61 2.31425 0.00001 0.00059 -0.00015 0.00044 2.31469 D62 -0.04005 0.00002 0.00021 0.00028 0.00050 -0.03955 D63 3.13499 -0.00000 -0.00037 0.00012 -0.00024 3.13475 D64 -0.20194 0.00000 -0.00036 -0.00003 -0.00038 -0.20232 D65 -0.02185 0.00000 -0.00046 0.00051 0.00006 -0.02179 D66 2.92440 0.00001 -0.00045 0.00036 -0.00008 2.92432 D67 -2.84307 0.00001 0.00056 -0.00008 0.00048 -2.84259 D68 0.48192 0.00000 0.00074 -0.00023 0.00051 0.48243 D69 0.48979 0.00002 0.00053 0.00011 0.00064 0.49043 D70 -2.46842 0.00001 0.00071 -0.00004 0.00067 -2.46774 D71 -0.26168 -0.00001 -0.00117 0.00017 -0.00099 -0.26268 D72 2.68345 -0.00000 -0.00139 0.00037 -0.00101 2.68244 D73 2.75252 0.00001 0.00114 -0.00002 0.00112 2.75365 D74 -0.24464 0.00001 0.00145 -0.00043 0.00102 -0.24361 D75 -0.09985 -0.00002 0.00022 -0.00022 -0.00001 -0.09986 D76 3.01498 -0.00002 -0.00013 0.00032 0.00018 3.01516 D77 1.23570 0.00002 0.00009 0.00017 0.00026 1.23596 D78 -1.93266 0.00002 -0.00026 0.00071 0.00045 -1.93220 D79 -2.69611 0.00000 0.00053 -0.00036 0.00017 -2.69594 D80 0.41872 0.00000 0.00018 0.00018 0.00036 0.41908 D81 0.00607 0.00001 0.00025 -0.00022 0.00003 0.00611 D82 -3.13611 0.00001 0.00025 -0.00021 0.00004 -3.13607 D83 -3.14045 -0.00000 -0.00003 -0.00006 -0.00009 -3.14054 D84 0.00055 -0.00000 -0.00003 -0.00006 -0.00008 0.00047 D85 -3.11863 -0.00001 -0.00076 -0.00047 -0.00122 -3.11985 D86 0.02295 -0.00001 -0.00079 -0.00041 -0.00119 0.02176 D87 0.02358 -0.00001 -0.00076 -0.00047 -0.00123 0.02235 D88 -3.11802 -0.00001 -0.00079 -0.00041 -0.00120 -3.11922 D89 -3.14039 -0.00000 -0.00006 0.00002 -0.00004 -3.14043 D90 0.00277 -0.00000 -0.00013 0.00001 -0.00012 0.00266 D91 0.00121 -0.00000 -0.00003 -0.00004 -0.00007 0.00114 D92 -3.13881 -0.00000 -0.00010 -0.00005 -0.00014 -3.13895 D93 3.14090 -0.00000 0.00007 -0.00004 0.00003 3.14092 D94 -0.00058 0.00000 0.00003 0.00001 0.00004 -0.00054 D95 -0.00070 0.00000 0.00004 0.00002 0.00005 -0.00065 D96 3.14101 0.00000 -0.00001 0.00007 0.00006 3.14107 D97 -0.00087 0.00000 0.00001 0.00004 0.00006 -0.00082 D98 -3.14159 -0.00000 -0.00003 0.00002 -0.00001 3.14159 D99 3.13918 0.00000 0.00008 0.00005 0.00013 3.13930 D100 -0.00154 0.00000 0.00004 0.00003 0.00006 -0.00147 D101 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D102 -3.14096 -0.00000 0.00001 -0.00010 -0.00009 -3.14105 D103 3.14072 0.00000 0.00004 0.00000 0.00004 3.14077 D104 -0.00024 -0.00000 0.00005 -0.00007 -0.00003 -0.00027 D105 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D106 -3.14148 0.00000 -0.00000 -0.00001 -0.00001 -3.14148 D107 3.14147 0.00000 -0.00000 0.00008 0.00007 3.14154 D108 -0.00051 0.00000 -0.00001 0.00007 0.00006 -0.00045 D109 -0.00014 -0.00000 -0.00002 0.00000 -0.00002 -0.00017 D110 3.14133 -0.00000 0.00002 -0.00005 -0.00003 3.14130 D111 -3.14135 0.00000 -0.00002 0.00001 -0.00001 -3.14136 D112 0.00012 -0.00000 0.00003 -0.00004 -0.00002 0.00010 Item Value Threshold Converged? Maximum Force 0.000210 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.007118 0.000006 NO RMS Displacement 0.001122 0.000004 NO Predicted change in Energy=-5.854316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.713092 5.283745 7.307971 2 9 0 -1.130979 7.893708 3.774832 3 9 0 3.828729 9.714618 3.930671 4 8 0 3.136199 5.679988 4.876546 5 1 0 3.376718 5.430336 3.958264 6 7 0 5.339763 7.389015 0.973178 7 7 0 4.505723 5.993489 2.525369 8 7 0 5.002202 7.108867 3.113286 9 7 0 2.013061 7.548404 8.470002 10 7 0 -0.435343 9.367305 15.443856 11 6 0 4.728287 6.212208 1.243656 12 6 0 5.489895 7.926470 2.170132 13 6 0 4.930981 7.263659 4.556851 14 6 0 3.525219 6.991470 5.055904 15 6 0 2.379453 8.046687 4.914644 16 6 0 1.040297 7.526171 4.558216 17 6 0 0.085273 8.357923 4.108351 18 6 0 0.280840 9.789025 4.209801 19 6 0 1.557368 10.218412 4.189790 20 6 0 2.590020 9.398912 4.377127 21 6 0 3.031642 7.619921 6.288218 22 6 0 2.280802 6.932061 7.358382 23 6 0 1.073511 5.487490 8.886430 24 6 0 1.325819 6.745248 9.353413 25 6 0 0.940399 7.292801 10.667207 26 6 0 0.264222 6.514931 11.613691 27 6 0 -0.091925 7.043217 12.841512 28 6 0 0.226613 8.370543 13.145327 29 6 0 0.902529 9.157453 12.209099 30 6 0 1.253592 8.618734 10.983272 31 6 0 -0.139952 8.922241 14.417022 32 1 0 4.439672 5.498209 0.485706 33 1 0 5.932860 8.884897 2.396700 34 1 0 0.833940 6.471343 4.676692 35 1 0 -0.575809 10.408823 4.468305 36 1 0 3.637548 8.424491 6.690950 37 1 0 0.557518 4.675035 9.375304 38 1 0 0.011235 5.483870 11.396100 39 1 0 -0.615463 6.432681 13.567913 40 1 0 1.149310 10.186159 12.445043 41 1 0 1.777095 9.221763 10.252416 42 1 0 5.271175 8.263188 4.808088 43 1 0 5.591871 6.530485 5.025763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232945 0.000000 3 F 5.959423 5.285707 0.000000 4 O 2.845009 4.931849 4.201490 0.000000 5 H 3.742951 5.140154 4.308149 0.981538 0.000000 6 N 7.597008 7.069264 4.054432 4.797161 4.074397 7 N 5.583530 6.078190 4.034848 2.738961 1.909183 8 N 5.634244 6.218483 2.972389 2.938154 2.484684 9 N 2.563002 5.661170 5.347398 4.203017 5.167355 10 N 9.353280 11.782255 12.282361 11.748203 12.725972 11 C 6.835889 6.600401 4.505122 4.001986 3.131639 12 C 6.902582 6.812643 3.009393 4.232167 3.727414 13 C 4.673707 6.144581 2.759395 2.414842 2.476916 14 C 3.357371 4.912774 2.962061 1.379670 1.914159 15 C 3.715629 3.694009 2.418801 2.485031 2.958799 16 C 3.611410 2.337351 3.599787 2.811144 3.195517 17 C 4.726302 1.343875 3.985681 4.131538 4.407595 18 C 5.652217 2.403052 3.559630 5.047951 5.352186 19 C 5.839370 3.578219 2.340946 4.854032 5.127310 20 C 5.127714 4.058846 1.354028 3.791850 4.067424 21 C 2.869876 4.870265 3.252866 2.401477 3.215905 22 C 1.744071 5.040520 4.678451 2.908420 3.875179 23 C 1.715257 6.064495 7.072439 4.513415 5.440115 24 C 2.543581 6.202853 6.669922 4.945159 5.919697 25 C 3.989715 7.221947 7.719363 6.399567 7.376607 26 C 4.706832 8.080552 9.053867 7.371195 8.334839 27 C 6.080616 9.165569 10.095098 8.701716 9.671864 28 C 6.768505 9.480327 9.984571 9.169379 10.147418 29 C 6.299497 8.767500 8.798037 8.417148 9.385589 30 C 4.984087 7.627152 7.587587 7.033672 8.001517 31 C 8.198233 10.737607 11.240189 10.595568 11.573503 32 H 7.350071 6.898472 5.478972 4.583837 3.632236 33 H 7.409138 7.264951 2.732923 4.923656 4.572344 34 H 3.017768 2.587930 4.477068 2.442659 2.839992 35 H 6.290405 2.667382 4.491205 6.025575 6.377143 36 H 3.734774 5.614652 3.052887 3.328019 4.062089 37 H 2.445351 6.676538 8.108159 5.281889 6.153267 38 H 4.432738 8.074385 9.391758 7.232458 8.163991 39 H 6.777101 9.914878 11.108483 9.496388 10.454069 40 H 7.123273 9.253519 8.938466 9.029699 9.980211 41 H 4.917502 7.223553 6.664576 6.579613 7.519977 42 H 5.271286 6.495515 2.226469 3.351974 3.512295 43 H 4.669878 6.972798 3.800869 2.603062 2.693841 6 7 8 9 10 6 N 0.000000 7 N 2.247758 0.000000 8 N 2.184604 1.355067 0.000000 9 N 8.203337 6.630972 6.150006 0.000000 10 N 15.705605 14.236716 13.664202 7.611683 0.000000 11 C 1.353490 1.319152 2.091541 7.834409 15.435783 12 C 1.320642 2.198000 1.340096 7.205531 14.607403 13 C 3.609090 2.433331 1.453586 4.889590 12.318671 14 C 4.485451 2.891533 2.443160 3.775297 11.368386 15 C 4.973040 3.800695 3.317109 3.608753 10.978680 16 C 5.599708 4.300088 4.237766 4.030985 11.138423 17 C 6.194979 5.257067 5.169767 4.836909 11.392259 18 C 6.467494 5.923938 5.538669 5.115690 11.264758 19 C 5.714770 5.414154 4.763928 5.065255 11.460772 20 C 4.815355 4.323868 3.558121 4.528674 11.472851 21 C 5.799172 4.356286 3.771536 2.408901 9.944800 22 C 7.094850 5.402704 5.045605 1.298947 8.870329 23 C 9.188921 7.245634 7.168869 2.302940 7.767203 24 C 9.314212 7.569618 7.251704 1.377598 6.860785 25 C 10.646026 8.982721 8.578683 2.458382 5.386336 26 C 11.821407 10.042900 9.749775 3.742898 4.826551 27 C 13.056806 11.342976 10.981476 4.878143 3.505926 28 C 13.238917 11.693788 11.182125 5.072077 2.591324 29 C 12.209109 10.805938 10.185177 4.219379 3.506793 30 C 10.881682 9.434214 8.846947 2.835300 4.828009 31 C 14.598459 13.098522 12.550081 6.472243 1.157466 32 H 2.150102 2.099974 3.132864 8.593063 16.201295 33 H 2.148451 3.226998 2.129296 7.350921 14.526356 34 H 5.904285 4.282350 4.497231 4.115773 11.221831 35 H 7.505275 7.006579 6.621178 5.558581 11.025753 36 H 6.054970 4.900568 4.048806 2.563497 9.700037 37 H 10.041478 8.015501 8.055534 3.345807 7.735017 38 H 11.860021 9.957410 9.805885 4.102640 5.627151 39 H 13.964479 12.180198 11.887583 5.843173 3.487638 40 H 12.529470 11.280245 10.554440 4.848171 3.489202 41 H 10.107217 8.807634 8.113743 2.456177 5.645097 42 H 3.933882 3.308816 2.068130 4.953366 12.120354 43 H 4.150191 2.778499 2.083220 5.070189 12.365739 11 12 13 14 15 11 C 0.000000 12 C 2.092151 0.000000 13 C 3.481938 2.539317 0.000000 14 C 4.072820 3.614120 1.516348 0.000000 15 C 4.728477 4.149898 2.692851 1.564038 0.000000 16 C 5.129725 5.065778 3.899531 2.590065 1.480310 17 C 5.862435 5.757845 4.987930 3.820768 2.451578 18 C 6.432062 5.896068 5.302992 4.366715 2.817219 19 C 5.897805 4.979637 4.499618 3.877595 2.432617 20 C 4.954383 3.930419 3.173595 2.670415 1.470298 21 C 5.505258 4.805790 2.594619 1.468730 1.579299 22 C 6.625576 6.181025 3.870657 2.617921 2.687746 23 C 8.502624 8.400103 6.064661 4.790173 4.902046 24 C 8.810737 8.386558 6.022704 4.833898 4.744108 25 C 10.213672 9.659179 7.298085 6.185371 5.977558 26 C 11.294120 10.884894 8.493423 7.339330 7.190112 27 C 12.587108 12.075397 9.690913 8.584993 8.363605 28 C 12.906326 12.180076 9.854856 8.844287 8.513738 29 C 11.981312 11.105859 8.852784 7.920743 7.524903 30 C 10.617203 9.802905 7.527172 6.553012 6.198632 31 C 14.303202 13.515660 11.211076 10.236790 9.869609 32 H 1.080547 3.136353 4.464574 4.894156 5.509513 33 H 3.150202 1.079877 2.880698 4.056250 4.435013 34 H 5.197964 5.484356 4.174671 2.767185 2.219671 35 H 7.492888 6.945246 6.342290 5.370475 3.809525 36 H 5.979709 4.910907 2.752250 2.177049 2.209253 37 H 9.267250 9.317440 7.003260 5.729776 5.880899 38 H 11.218431 11.004567 8.610859 7.403987 7.361098 39 H 13.434716 13.015999 10.613803 9.482183 9.298043 40 H 12.412592 11.380715 9.223103 8.393471 7.924488 41 H 9.946090 8.988102 6.798575 5.918942 5.498676 42 H 4.148063 2.668339 1.085315 2.174176 2.901773 43 H 3.892482 3.180221 1.092794 2.117656 3.553990 16 17 18 19 20 16 C 0.000000 17 C 1.343971 0.000000 18 C 2.412193 1.447961 0.000000 19 C 2.766091 2.373840 1.346959 0.000000 20 C 2.437539 2.725740 2.347871 1.331557 0.000000 21 C 2.639536 3.738657 4.073296 3.650896 2.648039 22 C 3.119736 4.173264 4.698474 4.622059 3.881862 23 C 4.784429 5.660922 6.403311 6.683874 6.158964 24 C 4.866753 5.625865 6.067397 6.227318 5.779582 25 C 6.114263 6.699575 6.954440 7.134197 6.835353 26 C 7.169702 7.730380 8.095527 8.396565 8.129855 27 C 8.374256 8.833343 9.065586 9.362388 9.186291 28 C 8.666806 9.038090 9.047577 9.240517 9.139177 29 C 7.824070 8.181031 8.048239 8.115649 8.015342 30 C 6.520777 6.978361 6.942315 6.985889 6.784974 31 C 10.026866 10.326561 10.252596 10.447833 10.415347 32 H 5.679236 6.345259 7.041013 6.656443 5.812044 33 H 5.518647 6.115694 6.004174 4.913080 3.919296 34 H 1.081333 2.107770 3.395721 3.847200 3.426984 35 H 3.305990 2.184672 1.088495 2.159693 3.324260 36 H 3.478685 4.392368 4.391530 3.714983 2.720402 37 H 5.618398 6.444181 7.274054 7.656258 7.171322 38 H 7.210175 7.834344 8.381524 8.759984 8.440597 39 H 9.225612 9.678890 9.982118 10.344184 10.175667 40 H 8.324030 8.600876 8.290427 8.265395 8.233266 41 H 5.986804 6.431019 6.250901 6.147928 5.933907 42 H 4.301856 5.233754 5.252578 4.242353 2.943500 43 H 4.682608 5.873993 6.284181 5.529635 4.202346 21 22 23 24 25 21 C 0.000000 22 C 1.477214 0.000000 23 C 3.890018 2.424720 0.000000 24 C 3.615288 2.219694 1.365169 0.000000 25 C 4.863727 3.588193 2.539298 1.474590 0.000000 26 C 6.102481 4.727393 3.024655 2.507766 1.399332 27 C 7.282507 5.975525 4.406949 3.776985 2.419832 28 C 7.446580 6.306952 5.212239 4.269478 2.795013 29 C 6.477187 5.511937 4.953583 3.762027 2.419874 30 C 5.118849 4.127935 3.772779 2.484272 1.398601 31 C 8.822272 7.723034 6.622496 5.703325 4.228870 32 H 6.336668 7.345089 9.050046 9.480898 10.914597 33 H 5.016089 6.462924 8.790463 8.613872 9.790849 34 H 2.957387 3.081742 4.329810 4.710487 6.047511 35 H 4.909558 5.347957 6.816129 6.395487 7.101751 36 H 1.084735 2.124517 4.474416 3.905466 4.936188 37 H 4.931910 3.483080 1.079504 2.208290 2.944199 38 H 6.306824 4.852974 2.725231 2.737110 2.160292 39 H 8.228297 6.869935 5.065798 4.650622 3.402148 40 H 6.930746 6.143577 5.894655 4.629168 3.402332 41 H 4.455855 3.724498 4.038036 2.673010 2.143129 42 H 2.760451 4.149486 6.477481 6.207250 7.350275 43 H 3.055394 4.070080 6.033917 6.080615 7.351408 26 27 28 29 30 26 C 0.000000 27 C 1.383283 0.000000 28 C 2.406370 1.398415 0.000000 29 C 2.782960 2.420512 1.397359 0.000000 30 C 2.408790 2.783114 2.406401 1.384238 0.000000 31 C 3.717144 2.452604 1.433858 2.452960 3.718160 32 H 11.928963 13.250976 13.647937 12.780430 11.405599 33 H 11.077144 12.197701 12.180262 11.030035 9.782413 34 H 6.960491 8.237023 8.700206 7.997314 6.675353 35 H 8.180746 9.037259 8.949255 7.979430 6.999709 36 H 6.265711 7.324364 7.300436 6.202220 4.913757 37 H 2.912321 4.247900 5.289551 5.314272 4.315419 38 H 1.083713 2.128713 3.382168 3.866598 3.397241 39 H 2.144667 1.083746 2.154757 3.402213 3.866854 40 H 3.866839 3.402342 2.153654 1.083885 2.145803 41 H 3.386561 3.865581 3.390797 2.144204 1.082520 42 H 8.627990 9.735865 9.745187 8.640586 7.375655 43 H 8.472595 9.677518 9.904500 8.971688 7.659854 31 32 33 34 35 31 C 0.000000 32 H 15.059167 0.000000 33 H 13.467315 4.165473 0.000000 34 H 10.091055 5.613614 6.084619 0.000000 35 H 10.068608 8.070333 6.998333 4.187430 0.000000 36 H 8.614491 6.907357 4.890911 3.966389 5.160436 37 H 6.629037 9.735178 9.763101 5.037865 7.631474 38 H 4.579434 11.774887 11.296983 6.841227 8.520219 39 H 2.673014 14.056023 13.179147 9.008667 9.930466 40 H 2.673646 13.260057 11.204679 8.616646 8.164188 41 H 4.594423 10.786231 8.893600 6.288326 6.356195 42 H 11.047454 5.198028 2.576653 4.787173 6.237502 43 H 11.259219 4.796382 3.545632 4.771085 7.307020 36 37 38 39 40 36 H 0.000000 37 H 5.545337 0.000000 38 H 6.628412 2.244160 0.000000 39 H 8.327547 4.695016 2.451482 0.000000 40 H 6.511866 6.336087 4.950456 4.296959 0.000000 41 H 4.096458 4.788468 4.289302 4.949327 2.476245 42 H 2.497984 7.480165 8.876569 10.711573 8.888795 43 H 3.190530 6.906946 8.533469 10.559777 9.388611 41 42 43 41 H 0.000000 42 H 6.539737 0.000000 43 H 7.008094 1.775525 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197718 0.0637438 0.0615914 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0701939382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000712 -0.000352 0.000216 Rot= 1.000000 0.000006 -0.000000 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1034 317. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1034 317. Error on total polarization charges = 0.00917 SCF Done: E(RCAM-B3LYP) = -1754.11689279 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006291 -0.000000022 0.000015928 2 9 -0.000124773 -0.000074170 -0.000029805 3 9 -0.000108642 -0.000020106 0.000041932 4 8 -0.000015242 0.000024246 -0.000090098 5 1 0.000002534 -0.000007285 0.000067386 6 7 -0.000022426 0.000005526 -0.000146861 7 7 -0.000041783 0.000040833 0.000041057 8 7 0.000098429 -0.000059212 -0.000116009 9 7 -0.000016061 -0.000000317 0.000032134 10 7 0.000024078 -0.000062644 -0.000143721 11 6 0.000029820 -0.000043716 0.000055690 12 6 -0.000065706 0.000018154 0.000222427 13 6 -0.000115520 0.000020079 0.000023559 14 6 0.000149265 -0.000019539 -0.000050527 15 6 -0.000080841 0.000013222 0.000110347 16 6 -0.000037058 0.000017031 -0.000018798 17 6 0.000192146 0.000089812 0.000044988 18 6 -0.000041557 -0.000038087 -0.000007432 19 6 -0.000026054 0.000032959 -0.000004425 20 6 0.000164642 0.000016763 -0.000061675 21 6 -0.000041693 -0.000016494 -0.000041243 22 6 0.000006509 -0.000043529 -0.000018313 23 6 0.000001829 0.000051442 0.000003686 24 6 0.000010007 0.000008270 -0.000006698 25 6 0.000015296 0.000047785 0.000010674 26 6 0.000016758 0.000011603 -0.000047519 27 6 -0.000005026 0.000043412 0.000040536 28 6 -0.000022909 -0.000034487 -0.000007488 29 6 -0.000014410 0.000042479 0.000057387 30 6 -0.000008156 -0.000116863 -0.000047005 31 6 -0.000009338 0.000071070 0.000147337 32 1 0.000001758 0.000002770 -0.000013541 33 1 0.000018372 0.000001412 -0.000009037 34 1 -0.000005477 -0.000008686 -0.000009830 35 1 0.000023068 0.000015459 -0.000001055 36 1 0.000007992 0.000020302 -0.000010176 37 1 0.000001852 -0.000023764 -0.000017272 38 1 -0.000007410 -0.000007632 -0.000003319 39 1 0.000000837 0.000002346 -0.000003779 40 1 -0.000002140 -0.000012045 -0.000002788 41 1 0.000006058 0.000013292 -0.000006553 42 1 0.000006047 -0.000004725 0.000000372 43 1 0.000028635 -0.000016945 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222427 RMS 0.000056104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157691 RMS 0.000025440 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= -5.70D-07 DEPred=-5.85D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 7.93D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00548 0.01069 0.01099 0.01165 Eigenvalues --- 0.01446 0.01516 0.01694 0.01711 0.01779 Eigenvalues --- 0.01803 0.01854 0.01968 0.02054 0.02113 Eigenvalues --- 0.02117 0.02142 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02311 Eigenvalues --- 0.02383 0.02398 0.02485 0.02514 0.02538 Eigenvalues --- 0.02564 0.02640 0.02895 0.02991 0.03458 Eigenvalues --- 0.04660 0.04961 0.05527 0.05798 0.06556 Eigenvalues --- 0.08503 0.09135 0.09267 0.11068 0.12948 Eigenvalues --- 0.13266 0.15771 0.15885 0.15978 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16050 0.16179 Eigenvalues --- 0.16631 0.17708 0.17804 0.20315 0.20980 Eigenvalues --- 0.22025 0.22893 0.23039 0.23198 0.23368 Eigenvalues --- 0.23893 0.24164 0.24218 0.24629 0.24772 Eigenvalues --- 0.24991 0.25000 0.25521 0.25940 0.26794 Eigenvalues --- 0.29599 0.30357 0.30599 0.31278 0.32661 Eigenvalues --- 0.33231 0.33388 0.34499 0.34777 0.34989 Eigenvalues --- 0.35212 0.35252 0.35380 0.35435 0.35473 Eigenvalues --- 0.35477 0.35487 0.35679 0.35800 0.35876 Eigenvalues --- 0.35964 0.36072 0.36279 0.40350 0.42072 Eigenvalues --- 0.42380 0.42751 0.43876 0.46005 0.46374 Eigenvalues --- 0.47075 0.47792 0.48264 0.49068 0.49479 Eigenvalues --- 0.50228 0.51476 0.51684 0.52447 0.53830 Eigenvalues --- 0.54823 0.55501 0.56873 0.58631 0.60831 Eigenvalues --- 0.63832 0.64986 1.48598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.01106440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21983 0.13901 -0.19369 -0.32524 0.06810 RFO-DIIS coefs: 0.04781 0.01007 0.05781 -0.00064 -0.02306 Iteration 1 RMS(Cart)= 0.00112981 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29582 -0.00002 0.00015 -0.00014 0.00001 3.29583 R2 3.24137 -0.00001 -0.00007 0.00003 -0.00004 3.24133 R3 2.53956 0.00015 -0.00003 0.00018 0.00014 2.53970 R4 2.55874 -0.00012 0.00007 -0.00015 -0.00008 2.55867 R5 1.85484 -0.00006 -0.00023 0.00006 -0.00017 1.85467 R6 2.60720 -0.00001 0.00015 -0.00013 0.00003 2.60723 R7 2.55773 0.00003 0.00015 -0.00004 0.00011 2.55784 R8 2.49565 0.00011 0.00005 0.00012 0.00017 2.49582 R9 2.56071 -0.00004 -0.00003 0.00001 -0.00002 2.56069 R10 2.49284 -0.00000 -0.00006 0.00003 -0.00004 2.49280 R11 2.53242 -0.00010 -0.00004 -0.00011 -0.00015 2.53227 R12 2.74688 -0.00003 -0.00002 -0.00001 -0.00004 2.74684 R13 2.45465 0.00002 0.00003 -0.00001 0.00002 2.45467 R14 2.60328 -0.00003 0.00008 -0.00007 0.00001 2.60329 R15 2.18729 -0.00016 0.00049 -0.00042 0.00006 2.18736 R16 2.04194 0.00001 -0.00003 0.00005 0.00002 2.04195 R17 2.04067 0.00001 -0.00004 0.00004 0.00001 2.04068 R18 2.86548 -0.00009 0.00002 -0.00016 -0.00013 2.86535 R19 2.05095 -0.00000 -0.00002 0.00000 -0.00002 2.05092 R20 2.06508 0.00003 -0.00011 0.00014 0.00003 2.06511 R21 2.95560 0.00004 0.00005 0.00027 0.00032 2.95593 R22 2.77550 0.00000 -0.00003 -0.00002 -0.00005 2.77544 R23 2.79738 -0.00000 -0.00016 0.00006 -0.00010 2.79728 R24 2.77846 0.00003 -0.00005 0.00015 0.00010 2.77856 R25 2.98444 -0.00002 -0.00024 -0.00004 -0.00028 2.98416 R26 2.53974 -0.00004 0.00002 -0.00005 -0.00003 2.53971 R27 2.04342 0.00001 -0.00001 0.00003 0.00002 2.04345 R28 2.73625 -0.00002 0.00007 -0.00011 -0.00004 2.73621 R29 2.54538 0.00001 0.00005 -0.00002 0.00003 2.54541 R30 2.05696 -0.00001 -0.00003 0.00001 -0.00002 2.05693 R31 2.51628 0.00004 -0.00009 0.00008 -0.00001 2.51626 R32 2.79153 0.00000 0.00007 -0.00004 0.00002 2.79155 R33 2.04985 0.00002 -0.00004 0.00006 0.00003 2.04988 R34 2.57980 -0.00001 -0.00000 -0.00002 -0.00002 2.57977 R35 2.03997 0.00001 -0.00006 0.00007 0.00001 2.03997 R36 2.78657 -0.00000 0.00003 -0.00004 -0.00001 2.78656 R37 2.64435 -0.00002 0.00006 -0.00008 -0.00002 2.64434 R38 2.64297 -0.00007 0.00007 -0.00015 -0.00009 2.64289 R39 2.61403 0.00005 0.00002 0.00006 0.00008 2.61410 R40 2.04792 0.00001 -0.00009 0.00009 -0.00000 2.04792 R41 2.64262 -0.00003 0.00002 -0.00006 -0.00004 2.64258 R42 2.04798 -0.00000 -0.00005 0.00002 -0.00002 2.04796 R43 2.64063 -0.00001 0.00004 -0.00004 0.00000 2.64063 R44 2.70960 0.00000 -0.00008 0.00006 -0.00002 2.70958 R45 2.61583 0.00006 -0.00003 0.00010 0.00007 2.61590 R46 2.04825 -0.00001 -0.00004 0.00001 -0.00004 2.04821 R47 2.04567 0.00001 -0.00004 0.00006 0.00002 2.04569 A1 1.55331 -0.00001 -0.00001 0.00000 -0.00001 1.55330 A2 1.86953 0.00003 0.00017 -0.00005 0.00011 1.86964 A3 1.79679 -0.00005 -0.00011 0.00011 -0.00000 1.79679 A4 1.79595 -0.00001 -0.00005 0.00010 0.00005 1.79601 A5 1.90728 0.00006 0.00007 -0.00000 0.00007 1.90735 A6 2.09506 -0.00002 -0.00026 0.00017 -0.00008 2.09498 A7 2.28076 -0.00004 0.00018 -0.00018 0.00000 2.28076 A8 1.95517 0.00000 -0.00005 0.00005 0.00000 1.95517 A9 1.99824 0.00001 0.00007 -0.00014 -0.00007 1.99817 A10 2.15917 -0.00002 0.00001 -0.00002 -0.00001 2.15916 A11 2.12577 0.00001 -0.00008 0.00017 0.00008 2.12585 A12 1.92646 -0.00001 0.00001 -0.00006 -0.00005 1.92642 A13 2.21178 -0.00001 0.00017 -0.00011 0.00006 2.21184 A14 2.14493 0.00002 -0.00019 0.00017 -0.00001 2.14492 A15 1.93174 -0.00004 -0.00014 0.00009 -0.00005 1.93169 A16 1.88873 0.00002 0.00020 -0.00010 0.00010 1.88883 A17 1.90187 -0.00000 -0.00002 -0.00010 -0.00013 1.90174 A18 1.96029 0.00001 0.00019 -0.00013 0.00005 1.96034 A19 1.87445 0.00003 -0.00021 0.00026 0.00005 1.87450 A20 1.90603 -0.00001 -0.00003 -0.00001 -0.00004 1.90599 A21 1.97061 -0.00001 -0.00011 0.00007 -0.00004 1.97058 A22 2.00758 -0.00001 -0.00015 0.00001 -0.00014 2.00744 A23 2.00541 0.00001 0.00015 -0.00015 0.00000 2.00541 A24 2.12741 0.00001 -0.00003 0.00022 0.00019 2.12760 A25 2.10701 0.00000 0.00028 -0.00016 0.00012 2.10713 A26 2.03446 0.00001 -0.00004 -0.00014 -0.00018 2.03428 A27 2.15148 -0.00001 -0.00046 0.00018 -0.00028 2.15120 A28 1.94434 -0.00001 0.00003 -0.00000 0.00002 1.94437 A29 2.08057 0.00002 0.00025 0.00005 0.00030 2.08087 A30 2.10290 -0.00000 0.00020 -0.00005 0.00014 2.10304 A31 2.10113 0.00000 0.00018 -0.00008 0.00010 2.10123 A32 2.08204 0.00001 -0.00009 0.00009 -0.00000 2.08204 A33 2.09992 -0.00001 -0.00009 -0.00001 -0.00009 2.09982 A34 2.10878 -0.00005 -0.00001 -0.00012 -0.00013 2.10866 A35 2.07263 0.00002 0.00018 -0.00002 0.00016 2.07279 A36 2.08546 0.00003 -0.00021 0.00016 -0.00005 2.08541 A37 2.02866 -0.00001 -0.00013 0.00008 -0.00005 2.02861 A38 2.06363 0.00003 0.00005 0.00009 0.00014 2.06377 A39 2.17470 -0.00002 0.00006 -0.00015 -0.00010 2.17461 A40 2.13730 -0.00001 0.00008 -0.00005 0.00003 2.13734 A41 2.05555 0.00001 -0.00023 0.00018 -0.00005 2.05551 A42 2.11716 -0.00000 0.00016 -0.00013 0.00002 2.11719 A43 2.10179 -0.00001 0.00006 -0.00002 0.00005 2.10183 A44 2.18879 0.00000 0.00009 -0.00005 0.00004 2.18883 A45 2.02770 -0.00002 -0.00016 0.00001 -0.00015 2.02755 A46 2.14839 -0.00000 0.00002 0.00008 0.00010 2.14849 A47 1.93173 -0.00001 -0.00005 -0.00011 -0.00016 1.93157 A48 1.93941 0.00001 0.00003 -0.00001 0.00002 1.93943 A49 1.98896 -0.00000 -0.00001 -0.00001 -0.00001 1.98895 A50 2.19517 0.00002 -0.00003 0.00004 0.00001 2.19519 A51 2.09878 -0.00002 0.00004 -0.00003 0.00000 2.09878 A52 1.93404 0.00001 0.00003 0.00000 0.00003 1.93408 A53 2.10085 -0.00004 -0.00002 -0.00011 -0.00012 2.10073 A54 2.24828 0.00002 -0.00001 0.00010 0.00009 2.24836 A55 1.99323 -0.00001 0.00003 -0.00005 -0.00002 1.99321 A56 2.07744 -0.00000 0.00001 -0.00001 -0.00000 2.07744 A57 2.21251 0.00001 -0.00004 0.00006 0.00002 2.21253 A58 2.12059 0.00001 -0.00004 0.00006 0.00002 2.12061 A59 2.08845 -0.00000 0.00001 -0.00001 -0.00000 2.08845 A60 2.07414 -0.00001 0.00003 -0.00004 -0.00002 2.07412 A61 2.10887 0.00001 -0.00002 0.00003 0.00001 2.10888 A62 2.10119 -0.00000 0.00008 -0.00006 0.00002 2.10121 A63 2.07312 -0.00000 -0.00006 0.00003 -0.00003 2.07309 A64 2.09057 0.00000 -0.00008 0.00007 -0.00002 2.09056 A65 2.09921 -0.00000 -0.00005 0.00003 -0.00002 2.09919 A66 2.09340 -0.00000 0.00013 -0.00010 0.00004 2.09344 A67 2.09339 -0.00001 0.00016 -0.00014 0.00002 2.09342 A68 2.09400 0.00002 -0.00008 0.00009 0.00000 2.09400 A69 2.09579 -0.00000 -0.00008 0.00005 -0.00003 2.09576 A70 2.09075 -0.00001 -0.00012 0.00007 -0.00005 2.09069 A71 2.09296 0.00000 0.00013 -0.00009 0.00005 2.09300 A72 2.09948 0.00000 -0.00001 0.00001 0.00001 2.09949 A73 2.10865 0.00001 0.00004 0.00001 0.00005 2.10870 A74 2.07583 -0.00000 0.00005 -0.00003 0.00001 2.07584 A75 2.09871 -0.00001 -0.00008 0.00002 -0.00007 2.09864 A76 3.14150 -0.00002 0.00037 -0.00027 0.00010 3.14159 A77 3.14228 -0.00003 -0.00012 -0.00026 -0.00038 3.14190 D1 0.00970 0.00001 0.00041 -0.00025 0.00016 0.00986 D2 3.12618 0.00001 0.00031 -0.00008 0.00023 3.12641 D3 -0.00853 -0.00001 -0.00039 0.00024 -0.00015 -0.00868 D4 3.13763 0.00000 -0.00010 0.00020 0.00009 3.13772 D5 -0.81471 0.00002 0.00101 -0.00009 0.00091 -0.81380 D6 1.73565 0.00003 0.00058 0.00042 0.00100 1.73665 D7 2.95755 0.00001 0.00046 0.00029 0.00075 2.95830 D8 -0.00855 0.00002 0.00006 0.00038 0.00044 -0.00812 D9 3.13386 -0.00000 -0.00006 -0.00003 -0.00009 3.13378 D10 0.00781 -0.00001 0.00000 -0.00006 -0.00006 0.00775 D11 -3.12990 -0.00001 -0.00028 0.00004 -0.00024 -3.13015 D12 -0.00043 0.00002 0.00009 0.00045 0.00054 0.00011 D13 3.12876 -0.00000 0.00013 -0.00026 -0.00013 3.12863 D14 0.00567 -0.00003 -0.00009 -0.00052 -0.00061 0.00506 D15 -3.13672 -0.00000 0.00002 -0.00012 -0.00010 -3.13682 D16 -0.00492 -0.00001 -0.00006 -0.00025 -0.00031 -0.00523 D17 3.13297 -0.00000 0.00021 -0.00035 -0.00014 3.13283 D18 -3.13235 0.00002 -0.00010 0.00056 0.00046 -3.13190 D19 0.00553 0.00002 0.00017 0.00046 0.00063 0.00617 D20 -0.87136 -0.00000 -0.00136 0.00019 -0.00117 -0.87253 D21 -3.02634 0.00001 -0.00164 0.00037 -0.00128 -3.02761 D22 1.18613 0.00001 -0.00171 0.00050 -0.00122 1.18491 D23 2.25479 -0.00002 -0.00131 -0.00069 -0.00201 2.25279 D24 0.09981 -0.00002 -0.00159 -0.00052 -0.00211 0.09770 D25 -1.97090 -0.00001 -0.00166 -0.00039 -0.00205 -1.97295 D26 -0.00802 -0.00001 -0.00031 0.00019 -0.00012 -0.00814 D27 -3.12602 -0.00001 -0.00021 0.00003 -0.00019 -3.12621 D28 0.00122 -0.00000 -0.00000 -0.00000 -0.00001 0.00121 D29 -3.13984 0.00000 0.00009 -0.00009 0.00000 -3.13984 D30 1.14751 -0.00001 -0.00043 0.00032 -0.00011 1.14741 D31 -1.35701 -0.00001 0.00009 -0.00016 -0.00007 -1.35708 D32 -2.66561 0.00001 0.00009 -0.00008 0.00001 -2.66560 D33 -3.02255 -0.00001 -0.00013 0.00016 0.00003 -3.02252 D34 0.75612 -0.00001 0.00038 -0.00031 0.00006 0.75618 D35 -0.55249 0.00000 0.00038 -0.00024 0.00015 -0.55234 D36 -0.92666 0.00000 -0.00019 0.00024 0.00004 -0.92662 D37 2.85200 -0.00000 0.00032 -0.00024 0.00008 2.85209 D38 1.54340 0.00001 0.00033 -0.00016 0.00017 1.54357 D39 -0.03941 -0.00001 -0.00014 -0.00033 -0.00046 -0.03987 D40 -2.56479 0.00001 0.00071 -0.00039 0.00032 -2.56447 D41 2.45279 -0.00000 -0.00064 0.00018 -0.00047 2.45233 D42 -0.07259 0.00001 0.00020 0.00011 0.00032 -0.07228 D43 0.09784 0.00002 0.00032 0.00014 0.00045 0.09830 D44 2.66980 0.00001 0.00022 0.00004 0.00026 2.67006 D45 -2.35980 0.00001 -0.00012 0.00046 0.00034 -2.35946 D46 0.21216 0.00000 -0.00022 0.00037 0.00015 0.21231 D47 -2.86444 0.00001 0.00127 -0.00009 0.00118 -2.86326 D48 0.29195 0.00000 0.00106 -0.00023 0.00084 0.29279 D49 -0.26853 -0.00001 0.00035 0.00004 0.00039 -0.26814 D50 2.88786 -0.00001 0.00015 -0.00010 0.00005 2.88791 D51 2.30590 0.00000 0.00119 0.00000 0.00119 2.30709 D52 -0.82090 -0.00000 0.00098 -0.00013 0.00085 -0.82005 D53 0.05260 -0.00000 -0.00149 -0.00009 -0.00159 0.05102 D54 3.05485 -0.00001 -0.00153 0.00013 -0.00140 3.05345 D55 -2.50037 0.00000 -0.00067 -0.00011 -0.00078 -2.50115 D56 0.50188 0.00000 -0.00071 0.00012 -0.00059 0.50128 D57 1.21663 -0.00001 -0.00154 -0.00011 -0.00165 1.21498 D58 -2.06431 -0.00002 -0.00158 0.00011 -0.00146 -2.06577 D59 -0.20762 -0.00001 -0.00032 -0.00020 -0.00052 -0.20814 D60 -2.56186 -0.00000 -0.00034 -0.00013 -0.00047 -2.56233 D61 2.31469 -0.00000 0.00053 -0.00021 0.00032 2.31502 D62 -0.03955 0.00001 0.00052 -0.00015 0.00037 -0.03917 D63 3.13475 -0.00000 -0.00014 -0.00009 -0.00023 3.13452 D64 -0.20232 0.00000 -0.00034 0.00007 -0.00028 -0.20260 D65 -0.02179 0.00000 0.00007 0.00005 0.00011 -0.02168 D66 2.92432 0.00000 -0.00013 0.00021 0.00007 2.92439 D67 -2.84259 -0.00000 0.00039 -0.00017 0.00022 -2.84237 D68 0.48243 0.00000 0.00049 -0.00024 0.00025 0.48268 D69 0.49043 0.00000 0.00061 -0.00031 0.00029 0.49072 D70 -2.46774 0.00001 0.00071 -0.00039 0.00032 -2.46742 D71 -0.26268 0.00000 -0.00103 0.00053 -0.00050 -0.26318 D72 2.68244 0.00001 -0.00114 0.00064 -0.00051 2.68193 D73 2.75365 -0.00000 0.00102 -0.00016 0.00087 2.75451 D74 -0.24361 0.00000 0.00110 -0.00042 0.00068 -0.24294 D75 -0.09986 -0.00001 0.00020 -0.00016 0.00004 -0.09982 D76 3.01516 -0.00001 0.00009 0.00003 0.00012 3.01528 D77 1.23596 0.00001 0.00036 0.00002 0.00039 1.23635 D78 -1.93220 0.00001 0.00025 0.00021 0.00047 -1.93174 D79 -2.69594 0.00000 0.00035 -0.00008 0.00027 -2.69567 D80 0.41908 0.00000 0.00024 0.00011 0.00035 0.41943 D81 0.00611 0.00001 0.00031 -0.00019 0.00012 0.00623 D82 -3.13607 0.00000 0.00021 -0.00010 0.00012 -3.13595 D83 -3.14054 -0.00000 -0.00001 -0.00014 -0.00015 -3.14069 D84 0.00047 -0.00000 -0.00010 -0.00005 -0.00015 0.00032 D85 -3.11985 -0.00001 -0.00105 -0.00038 -0.00143 -3.12128 D86 0.02176 -0.00001 -0.00106 -0.00033 -0.00139 0.02037 D87 0.02235 -0.00001 -0.00095 -0.00047 -0.00142 0.02093 D88 -3.11922 -0.00001 -0.00095 -0.00043 -0.00138 -3.12061 D89 -3.14043 -0.00000 -0.00004 0.00000 -0.00004 -3.14047 D90 0.00266 -0.00000 -0.00011 -0.00002 -0.00013 0.00253 D91 0.00114 -0.00000 -0.00004 -0.00004 -0.00008 0.00107 D92 -3.13895 -0.00000 -0.00010 -0.00006 -0.00016 -3.13912 D93 3.14092 -0.00000 0.00003 -0.00001 0.00002 3.14094 D94 -0.00054 0.00000 0.00002 0.00002 0.00003 -0.00051 D95 -0.00065 0.00000 0.00003 0.00003 0.00005 -0.00059 D96 3.14107 0.00000 0.00001 0.00006 0.00007 3.14114 D97 -0.00082 0.00000 0.00002 0.00002 0.00004 -0.00077 D98 3.14159 0.00000 -0.00001 0.00002 0.00000 -3.14159 D99 3.13930 0.00000 0.00009 0.00004 0.00013 3.13943 D100 -0.00147 0.00000 0.00005 0.00004 0.00009 -0.00138 D101 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 D102 -3.14105 0.00000 -0.00002 0.00000 -0.00002 -3.14107 D103 3.14077 0.00000 0.00004 0.00001 0.00005 3.14082 D104 -0.00027 0.00000 0.00002 0.00001 0.00002 -0.00025 D105 0.00050 -0.00000 -0.00001 -0.00002 -0.00004 0.00047 D106 -3.14148 -0.00000 0.00000 -0.00002 -0.00002 -3.14150 D107 3.14154 -0.00000 0.00001 -0.00002 -0.00001 3.14153 D108 -0.00045 -0.00000 0.00003 -0.00001 0.00001 -0.00043 D109 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14130 -0.00000 0.00001 -0.00003 -0.00002 3.14129 D111 -3.14136 -0.00000 -0.00002 -0.00000 -0.00002 -3.14138 D112 0.00010 -0.00000 -0.00001 -0.00003 -0.00004 0.00007 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.006240 0.000006 NO RMS Displacement 0.001130 0.000004 NO Predicted change in Energy=-3.571141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.713860 5.283472 7.308443 2 9 0 -1.130360 7.892863 3.773097 3 9 0 3.829164 9.714990 3.932303 4 8 0 3.136117 5.680185 4.876457 5 1 0 3.377246 5.430331 3.958484 6 7 0 5.337778 7.389778 0.973080 7 7 0 4.506559 5.993037 2.525665 8 7 0 5.002015 7.108976 3.113360 9 7 0 2.013266 7.548333 8.470236 10 7 0 -0.435641 9.367595 15.443819 11 6 0 4.728362 6.211906 1.243865 12 6 0 5.487823 7.927410 2.170064 13 6 0 4.930968 7.263692 4.556921 14 6 0 3.525278 6.991611 5.056023 15 6 0 2.379309 8.046906 4.915107 16 6 0 1.040410 7.526217 4.558197 17 6 0 0.085595 8.357605 4.107267 18 6 0 0.280898 9.788751 4.208287 19 6 0 1.557407 10.218263 4.188707 20 6 0 2.590052 9.399071 4.377366 21 6 0 3.031686 7.619944 6.288358 22 6 0 2.281138 6.931951 7.358658 23 6 0 1.074062 5.487308 8.886779 24 6 0 1.326139 6.745123 9.353696 25 6 0 0.940599 7.292709 10.667436 26 6 0 0.263046 6.515328 11.613326 27 6 0 -0.093161 7.043655 12.841156 28 6 0 0.226679 8.370523 13.145505 29 6 0 0.903920 9.156986 12.209856 30 6 0 1.255030 8.618172 10.984041 31 6 0 -0.139935 8.922272 14.417151 32 1 0 4.440347 5.497541 0.486021 33 1 0 5.929558 8.886438 2.396508 34 1 0 0.834070 6.471396 4.676869 35 1 0 -0.575858 10.408631 4.466187 36 1 0 3.637635 8.424552 6.690989 37 1 0 0.558318 4.674693 9.375656 38 1 0 0.008921 5.484645 11.395282 39 1 0 -0.617766 6.433478 13.567071 40 1 0 1.151706 10.185340 12.446188 41 1 0 1.779547 9.220878 10.253630 42 1 0 5.271367 8.263103 4.808290 43 1 0 5.591846 6.530338 5.025601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234232 0.000000 3 F 5.959126 5.286055 0.000000 4 O 2.845128 4.931143 4.201356 0.000000 5 H 3.743079 5.139742 4.308506 0.981450 0.000000 6 N 7.596455 7.066116 4.054569 4.796495 4.073789 7 N 5.583692 6.077852 4.036141 2.739016 1.909177 8 N 5.634106 6.217375 2.972803 2.937946 2.484343 9 N 2.563007 5.662527 5.346468 4.203097 5.167425 10 N 9.353329 11.784024 12.281052 11.748345 12.726079 11 C 6.835812 6.599035 4.506424 4.001711 3.131379 12 C 6.901894 6.809644 3.008667 4.231442 3.726713 13 C 4.673535 6.144098 2.759163 2.414764 2.476568 14 C 3.357435 4.912548 2.961737 1.379684 1.914184 15 C 3.715838 3.694009 2.418777 2.485080 2.959303 16 C 3.612104 2.337318 3.599947 2.810892 3.195810 17 C 4.727480 1.343950 3.985902 4.131091 4.407498 18 C 5.653485 2.403214 3.559746 5.047677 5.352159 19 C 5.840324 3.578311 2.340920 4.853810 5.127291 20 C 5.128068 4.058975 1.353987 3.791753 4.067682 21 C 2.869902 4.870693 3.252104 2.401466 3.215918 22 C 1.744078 5.041619 4.677777 2.908475 3.875241 23 C 1.715236 6.065964 7.071825 4.513531 5.440220 24 C 2.543583 6.204416 6.669089 4.945280 5.919800 25 C 3.989711 7.223640 7.718372 6.399685 7.376702 26 C 4.706841 8.081360 9.052797 7.371391 8.334990 27 C 6.080665 9.166605 10.093975 8.701938 9.672042 28 C 6.768521 9.482180 9.983415 9.169510 10.147519 29 C 6.299521 8.770132 8.796948 8.417221 9.385651 30 C 4.984051 7.629801 7.586579 7.033693 8.001536 31 C 8.198240 10.739484 11.238958 10.595683 11.573587 32 H 7.350171 6.897479 5.480629 4.583700 3.632177 33 H 7.408143 7.261173 2.730718 4.922755 4.571515 34 H 3.018340 2.587732 4.477261 2.442390 2.840359 35 H 6.291938 2.667759 4.491145 6.025387 6.377168 36 H 3.734775 5.615208 3.051599 3.328002 4.061988 37 H 2.445252 6.678092 8.107596 5.281937 6.153299 38 H 4.432780 8.074353 9.390746 7.232750 8.164222 39 H 6.777125 9.915367 11.107306 9.496624 10.454251 40 H 7.123254 9.256662 8.937351 9.029681 9.980193 41 H 4.917480 7.226929 6.663651 6.579573 7.519957 42 H 5.271131 6.495446 2.226045 3.351926 3.512046 43 H 4.669563 6.972324 3.800573 2.603000 2.693178 6 7 8 9 10 6 N 0.000000 7 N 2.247738 0.000000 8 N 2.184579 1.355057 0.000000 9 N 8.202736 6.631243 6.149942 0.000000 10 N 15.704981 14.236984 13.664176 7.611683 0.000000 11 C 1.353548 1.319133 2.091561 7.834426 15.435803 12 C 1.320732 2.197983 1.340019 7.204749 14.606647 13 C 3.609059 2.433246 1.453566 4.889585 12.318745 14 C 4.484876 2.891846 2.443045 3.775311 11.368399 15 C 4.972316 3.801711 3.317317 3.608533 10.978249 16 C 5.598129 4.300700 4.237447 4.031252 11.138500 17 C 6.192353 5.257144 5.168956 4.838010 11.393384 18 C 6.464802 5.924093 5.537960 5.117107 11.266232 19 C 5.712424 5.414401 4.763335 5.066342 11.461825 20 C 4.814189 4.324681 3.558063 4.528742 11.472672 21 C 5.798553 4.356597 3.771459 2.408921 9.944803 22 C 7.094241 5.402951 5.045499 1.298957 8.870349 23 C 9.188324 7.245797 7.168751 2.302920 7.767278 24 C 9.313622 7.569856 7.251638 1.377604 6.860818 25 C 10.645428 8.982965 8.578632 2.458382 5.386374 26 C 11.820846 10.043196 9.749855 3.742911 4.826621 27 C 13.056268 11.343306 10.981581 4.878184 3.505972 28 C 13.238320 11.694051 11.182096 5.072083 2.591345 29 C 12.208491 10.806163 10.185037 4.219380 3.506750 30 C 10.881044 9.434400 8.846762 2.835258 4.828005 31 C 14.597839 13.098770 12.550035 6.472231 1.157499 32 H 2.150155 2.100012 3.132906 8.593263 16.201491 33 H 2.148568 3.226977 2.129222 7.349697 14.525137 34 H 5.902953 4.282953 4.496980 4.115815 11.221736 35 H 7.502424 7.006716 6.620463 5.560331 11.027775 36 H 6.054397 4.900737 4.048667 2.563602 9.700152 37 H 10.040827 8.015549 8.055342 3.345814 7.735237 38 H 11.859533 9.957777 9.806104 4.102694 5.627219 39 H 13.963940 12.180532 11.887738 5.843197 3.487749 40 H 12.528790 11.280391 10.554174 4.848122 3.489151 41 H 10.106560 8.807781 8.113439 2.456120 5.645055 42 H 3.933948 3.308853 2.068176 4.953380 12.120410 43 H 4.150436 2.777809 2.083121 5.070311 12.366078 11 12 13 14 15 11 C 0.000000 12 C 2.092267 0.000000 13 C 3.481902 2.539231 0.000000 14 C 4.072825 3.613317 1.516277 0.000000 15 C 4.728984 4.148782 2.693081 1.564209 0.000000 16 C 5.129639 5.063952 3.899406 2.590020 1.480255 17 C 5.861602 5.755162 4.987632 3.820667 2.451584 18 C 6.431295 5.893302 5.302888 4.366767 2.817259 19 C 5.897283 4.977056 4.499554 3.877633 2.432687 20 C 4.954717 3.928745 3.173637 2.670410 1.470350 21 C 5.505288 4.804944 2.594623 1.468702 1.579149 22 C 6.625561 6.180232 3.870579 2.617932 2.687695 23 C 8.502534 8.399383 6.064564 4.790207 4.901979 24 C 8.810721 8.385821 6.022687 4.833939 4.743931 25 C 10.213666 9.658437 7.298101 6.185400 5.977289 26 C 11.294106 10.884276 8.493668 7.339430 7.189607 27 C 12.587139 12.074792 9.691174 8.585110 8.363126 28 C 12.906348 12.179338 9.854907 8.844313 8.513401 29 C 11.981353 11.105019 8.852633 7.920713 7.524787 30 C 10.617211 9.802034 7.526952 6.552948 6.198573 31 C 14.303212 13.514901 11.211114 10.236794 9.869230 32 H 1.080555 3.136475 4.464552 4.894336 5.510349 33 H 3.150330 1.079880 2.880603 4.055114 4.433105 34 H 5.197919 5.482833 4.174529 2.767125 2.219629 35 H 7.492037 6.942396 6.342240 5.370592 3.809500 36 H 5.979686 4.910102 2.752191 2.176937 2.209017 37 H 9.267056 9.316692 7.003085 5.729764 5.880844 38 H 11.218436 11.004095 8.611314 7.404182 7.360475 39 H 13.434716 13.015445 10.614166 9.482313 9.297424 40 H 12.412602 11.379757 9.222765 8.393348 7.924461 41 H 9.946119 8.987125 6.798127 5.918811 5.498887 42 H 4.148179 2.668291 1.085303 2.174142 2.902094 43 H 3.892112 3.180680 1.092808 2.117640 3.554234 16 17 18 19 20 16 C 0.000000 17 C 1.343955 0.000000 18 C 2.412127 1.447940 0.000000 19 C 2.766029 2.373797 1.346973 0.000000 20 C 2.437555 2.725787 2.347899 1.331549 0.000000 21 C 2.639588 3.739084 4.073973 3.651478 2.648061 22 C 3.120119 4.174260 4.699692 4.623010 3.882038 23 C 4.784863 5.662103 6.404671 6.684866 6.159134 24 C 4.867090 5.627083 6.068891 6.228426 5.779687 25 C 6.114515 6.700810 6.956007 7.135352 6.835382 26 C 7.169452 7.730873 8.096309 8.397146 8.129579 27 C 8.374083 8.833982 9.066527 9.363086 9.186042 28 C 8.666999 9.039348 9.049208 9.241710 9.139131 29 C 7.824700 8.182947 8.050615 8.117401 8.015582 30 C 6.521495 6.980365 6.944784 6.987724 6.785296 31 C 10.027021 10.327799 10.254208 10.449001 10.415251 32 H 5.679588 6.344861 7.040651 6.656309 5.812753 33 H 5.516055 6.112140 6.000339 4.909321 3.916489 34 H 1.081345 2.107711 3.395646 3.847145 3.427019 35 H 3.305919 2.184732 1.088483 2.159642 3.324167 36 H 3.478704 4.392845 4.392326 3.715664 2.720288 37 H 5.618854 6.445404 7.275456 7.657270 7.171513 38 H 7.209558 7.834216 8.381658 8.760118 8.440149 39 H 9.225153 9.679095 9.982600 10.344549 10.175241 40 H 8.324886 8.603186 8.293286 8.267507 8.233648 41 H 5.988001 6.433700 6.254167 6.150400 5.934573 42 H 4.301924 5.233794 5.252845 4.242644 2.943734 43 H 4.682501 5.873759 6.284220 5.529726 4.202452 21 22 23 24 25 21 C 0.000000 22 C 1.477226 0.000000 23 C 3.890015 2.424702 0.000000 24 C 3.615314 2.219709 1.365157 0.000000 25 C 4.863748 3.588203 2.539296 1.474585 0.000000 26 C 6.102526 4.727417 3.024670 2.507768 1.399324 27 C 7.282578 5.975581 4.407009 3.777024 2.419865 28 C 7.446603 6.306972 5.212268 4.269491 2.795030 29 C 6.477193 5.511954 4.953618 3.762048 2.419904 30 C 5.118828 4.127910 3.772740 2.484228 1.398556 31 C 8.822273 7.723037 6.622521 5.703325 4.228876 32 H 6.336880 7.345261 9.050123 9.481056 10.914764 33 H 5.014795 6.461727 8.789400 8.612733 9.789685 34 H 2.957292 3.081900 4.330054 4.710602 6.047544 35 H 4.910342 5.349404 6.817866 6.397393 7.103809 36 H 1.084748 2.124552 4.474461 3.905574 4.936315 37 H 4.931882 3.483045 1.079507 2.208328 2.944289 38 H 6.306923 4.853040 2.725274 2.737141 2.160295 39 H 8.228357 6.869972 5.065832 4.650636 3.402156 40 H 6.930689 6.143543 5.894653 4.629150 3.402329 41 H 4.455808 3.724466 4.038011 2.672980 2.143106 42 H 2.760513 4.149435 6.477382 6.207238 7.350293 43 H 3.055522 4.070041 6.033820 6.080691 7.351572 26 27 28 29 30 26 C 0.000000 27 C 1.383322 0.000000 28 C 2.406376 1.398393 0.000000 29 C 2.782971 2.420512 1.397361 0.000000 30 C 2.408731 2.783092 2.406400 1.384277 0.000000 31 C 3.717150 2.452580 1.433847 2.452932 3.718151 32 H 11.929068 13.251134 13.648134 12.780696 11.405832 33 H 11.076157 12.196708 12.179078 11.028692 9.781048 34 H 6.960060 8.236676 8.700195 7.997698 6.675797 35 H 8.181880 9.038594 8.951453 7.982530 7.002879 36 H 6.265971 7.324635 7.300569 6.202222 4.913714 37 H 2.912437 4.248070 5.289698 5.314422 4.315476 38 H 1.083711 2.128729 3.382158 3.866606 3.397189 39 H 2.144679 1.083733 2.154750 3.402213 3.866820 40 H 3.866829 3.402335 2.153667 1.083865 2.145826 41 H 3.386524 3.865569 3.390787 2.144207 1.082530 42 H 8.628239 9.736127 9.745233 8.640417 7.375428 43 H 8.473161 9.678104 9.904753 8.971591 7.659636 31 32 33 34 35 31 C 0.000000 32 H 15.059355 0.000000 33 H 13.466101 4.165614 0.000000 34 H 10.091014 5.613986 6.082472 0.000000 35 H 10.070798 8.069873 6.994360 4.187374 0.000000 36 H 8.614600 6.907487 4.889664 3.966292 5.161379 37 H 6.629189 9.735135 9.762045 5.038132 7.633301 38 H 4.579424 11.774960 11.296197 6.840440 8.520561 39 H 2.673022 14.056115 13.178237 9.008050 9.931248 40 H 2.673644 13.260325 11.203173 8.617226 8.167910 41 H 4.594397 10.786533 8.892065 6.289184 6.360282 42 H 11.047484 5.198167 2.576520 4.787180 6.237818 43 H 11.259479 4.795875 3.546461 4.770904 7.307166 36 37 38 39 40 36 H 0.000000 37 H 5.545365 0.000000 38 H 6.628800 2.244270 0.000000 39 H 8.327864 4.695153 2.451467 0.000000 40 H 6.511723 6.336206 4.950444 4.296961 0.000000 41 H 4.096223 4.788531 4.289279 4.949302 2.476223 42 H 2.497940 7.479997 8.877028 10.711940 8.888424 43 H 3.190690 6.906722 8.534363 10.560557 9.388237 41 42 43 41 H 0.000000 42 H 6.539256 0.000000 43 H 7.007490 1.775501 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197626 0.0637429 0.0615915 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0629785579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.001108 -0.000579 0.000366 Rot= 1.000000 0.000011 0.000000 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1949 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2004 1915. Error on total polarization charges = 0.00917 SCF Done: E(RCAM-B3LYP) = -1754.11689315 A.U. after 8 cycles NFock= 8 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 0.000000472 0.000017050 -0.000006122 2 9 -0.000080329 -0.000039153 -0.000014293 3 9 -0.000074015 -0.000009341 0.000021782 4 8 -0.000019707 0.000050658 -0.000006503 5 1 0.000015119 -0.000026458 -0.000002719 6 7 0.000015289 -0.000011569 -0.000084562 7 7 0.000010407 -0.000026953 0.000065527 8 7 0.000038053 -0.000057598 -0.000081368 9 7 -0.000016543 -0.000005925 0.000019392 10 7 0.000055997 -0.000101266 -0.000208945 11 6 -0.000009153 0.000075882 0.000041731 12 6 -0.000039874 -0.000005971 0.000095952 13 6 -0.000085386 0.000015419 0.000018289 14 6 0.000090945 -0.000053171 -0.000033701 15 6 -0.000044928 0.000037942 0.000057185 16 6 -0.000026051 -0.000021505 -0.000015244 17 6 0.000129709 0.000082807 0.000035725 18 6 -0.000034900 -0.000054648 -0.000027096 19 6 -0.000026321 0.000048741 0.000018694 20 6 0.000119474 -0.000011291 -0.000032217 21 6 -0.000027646 -0.000005968 -0.000012483 22 6 0.000002454 -0.000038880 -0.000003518 23 6 0.000007281 0.000023325 0.000013571 24 6 0.000007847 0.000016714 -0.000015039 25 6 0.000004910 0.000025101 0.000007940 26 6 0.000003143 0.000015376 -0.000011429 27 6 0.000009022 0.000018791 -0.000006229 28 6 -0.000008639 -0.000021191 0.000000222 29 6 -0.000010321 0.000000944 0.000023060 30 6 -0.000000946 -0.000052858 -0.000019885 31 6 -0.000054157 0.000119393 0.000216152 32 1 0.000004774 0.000004875 -0.000005821 33 1 0.000012894 -0.000001464 -0.000020074 34 1 -0.000003154 -0.000002018 -0.000004557 35 1 0.000011039 0.000014245 -0.000003705 36 1 0.000005204 0.000011899 -0.000003599 37 1 0.000001799 -0.000017012 -0.000009000 38 1 -0.000006782 -0.000009223 -0.000005075 39 1 -0.000003179 -0.000000647 0.000003007 40 1 0.000000003 -0.000000317 0.000001316 41 1 0.000003116 0.000007238 -0.000004085 42 1 0.000005720 -0.000001498 -0.000004245 43 1 0.000017361 -0.000010470 0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216152 RMS 0.000045885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238544 RMS 0.000021726 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.66D-07 DEPred=-3.57D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.06D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00516 0.01057 0.01081 0.01164 Eigenvalues --- 0.01447 0.01510 0.01648 0.01706 0.01775 Eigenvalues --- 0.01803 0.01853 0.01952 0.02062 0.02113 Eigenvalues --- 0.02118 0.02151 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02314 Eigenvalues --- 0.02396 0.02444 0.02498 0.02521 0.02537 Eigenvalues --- 0.02573 0.02669 0.02909 0.03312 0.03881 Eigenvalues --- 0.04670 0.05040 0.05495 0.05865 0.06592 Eigenvalues --- 0.08575 0.09026 0.09237 0.11051 0.12828 Eigenvalues --- 0.13172 0.15580 0.15846 0.15983 0.15996 Eigenvalues --- 0.16000 0.16000 0.16007 0.16066 0.16141 Eigenvalues --- 0.16565 0.17778 0.17927 0.20285 0.20980 Eigenvalues --- 0.22018 0.22793 0.23018 0.23188 0.23368 Eigenvalues --- 0.23969 0.24115 0.24179 0.24621 0.24789 Eigenvalues --- 0.24992 0.25003 0.25373 0.25936 0.26808 Eigenvalues --- 0.29360 0.30286 0.30652 0.31006 0.32530 Eigenvalues --- 0.33244 0.33693 0.34386 0.34757 0.34996 Eigenvalues --- 0.35207 0.35261 0.35363 0.35399 0.35450 Eigenvalues --- 0.35476 0.35499 0.35657 0.35802 0.35876 Eigenvalues --- 0.35957 0.36084 0.36435 0.40375 0.42112 Eigenvalues --- 0.42438 0.42769 0.44432 0.45986 0.46183 Eigenvalues --- 0.46472 0.47159 0.48079 0.49005 0.49416 Eigenvalues --- 0.49955 0.50482 0.51874 0.52310 0.53222 Eigenvalues --- 0.54721 0.55773 0.56373 0.58677 0.61567 Eigenvalues --- 0.64887 0.65678 1.52271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.09774550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51563 -0.04548 -0.26389 -0.28134 -0.07298 RFO-DIIS coefs: 0.11494 0.05358 0.01583 -0.01810 -0.01818 Iteration 1 RMS(Cart)= 0.00128473 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29583 -0.00003 0.00005 -0.00010 -0.00006 3.29577 R2 3.24133 0.00000 -0.00004 0.00001 -0.00002 3.24130 R3 2.53970 0.00009 0.00016 0.00005 0.00021 2.53991 R4 2.55867 -0.00008 -0.00009 -0.00005 -0.00014 2.55852 R5 1.85467 0.00001 -0.00019 0.00010 -0.00009 1.85458 R6 2.60723 -0.00002 0.00002 -0.00006 -0.00004 2.60719 R7 2.55784 -0.00001 0.00012 -0.00006 0.00006 2.55789 R8 2.49582 0.00003 0.00023 -0.00008 0.00015 2.49597 R9 2.56069 -0.00005 -0.00001 -0.00007 -0.00007 2.56061 R10 2.49280 0.00002 -0.00004 0.00004 -0.00000 2.49280 R11 2.53227 -0.00003 -0.00019 0.00006 -0.00013 2.53214 R12 2.74684 -0.00001 -0.00009 0.00006 -0.00003 2.74681 R13 2.45467 0.00001 0.00003 -0.00001 0.00002 2.45469 R14 2.60329 -0.00003 -0.00005 0.00003 -0.00002 2.60327 R15 2.18736 -0.00024 0.00001 -0.00009 -0.00008 2.18728 R16 2.04195 -0.00000 0.00004 -0.00003 0.00001 2.04196 R17 2.04068 -0.00000 0.00002 -0.00002 0.00000 2.04068 R18 2.86535 -0.00004 -0.00020 0.00001 -0.00019 2.86516 R19 2.05092 0.00000 -0.00002 0.00001 -0.00002 2.05091 R20 2.06511 0.00002 0.00006 -0.00001 0.00005 2.06515 R21 2.95593 0.00004 0.00038 0.00009 0.00047 2.95640 R22 2.77544 0.00001 -0.00001 -0.00004 -0.00005 2.77539 R23 2.79728 0.00001 -0.00014 0.00003 -0.00012 2.79716 R24 2.77856 0.00002 0.00009 -0.00005 0.00003 2.77859 R25 2.98416 -0.00001 -0.00021 -0.00003 -0.00023 2.98392 R26 2.53971 -0.00001 -0.00005 0.00003 -0.00002 2.53968 R27 2.04345 0.00000 0.00003 -0.00001 0.00002 2.04346 R28 2.73621 -0.00003 -0.00007 -0.00009 -0.00015 2.73606 R29 2.54541 0.00001 0.00005 0.00005 0.00010 2.54551 R30 2.05693 -0.00000 -0.00003 0.00002 -0.00001 2.05693 R31 2.51626 0.00005 0.00001 0.00009 0.00010 2.51636 R32 2.79155 -0.00000 0.00006 -0.00005 0.00001 2.79156 R33 2.04988 0.00001 0.00005 -0.00001 0.00004 2.04991 R34 2.57977 0.00000 -0.00001 -0.00000 -0.00002 2.57976 R35 2.03997 0.00001 0.00000 0.00002 0.00002 2.03999 R36 2.78656 -0.00000 0.00000 -0.00001 -0.00001 2.78656 R37 2.64434 -0.00001 -0.00003 0.00000 -0.00002 2.64432 R38 2.64289 -0.00003 -0.00015 0.00005 -0.00010 2.64279 R39 2.61410 0.00001 0.00013 -0.00008 0.00005 2.61415 R40 2.04792 0.00001 -0.00000 0.00002 0.00002 2.04794 R41 2.64258 -0.00001 -0.00008 0.00004 -0.00004 2.64254 R42 2.04796 0.00000 -0.00003 0.00002 -0.00001 2.04795 R43 2.64063 -0.00001 -0.00001 -0.00000 -0.00001 2.64062 R44 2.70958 0.00001 -0.00003 0.00004 0.00001 2.70959 R45 2.61590 0.00002 0.00013 -0.00005 0.00008 2.61598 R46 2.04821 0.00000 -0.00005 0.00003 -0.00002 2.04819 R47 2.04569 0.00001 0.00004 -0.00001 0.00003 2.04571 A1 1.55330 -0.00001 -0.00009 0.00009 -0.00000 1.55330 A2 1.86964 0.00003 0.00021 0.00000 0.00021 1.86985 A3 1.79679 -0.00005 0.00008 -0.00020 -0.00012 1.79668 A4 1.79601 -0.00004 0.00017 -0.00027 -0.00010 1.79591 A5 1.90735 0.00004 0.00003 0.00011 0.00014 1.90749 A6 2.09498 -0.00001 -0.00005 -0.00004 -0.00009 2.09489 A7 2.28076 -0.00002 0.00001 -0.00007 -0.00006 2.28070 A8 1.95517 0.00000 0.00001 -0.00000 0.00001 1.95518 A9 1.99817 0.00005 -0.00021 0.00031 0.00010 1.99827 A10 2.15916 -0.00003 0.00004 -0.00016 -0.00012 2.15905 A11 2.12585 -0.00002 0.00017 -0.00015 0.00002 2.12587 A12 1.92642 0.00001 -0.00007 0.00005 -0.00002 1.92640 A13 2.21184 -0.00003 0.00009 -0.00016 -0.00007 2.21177 A14 2.14492 0.00002 -0.00002 0.00011 0.00009 2.14501 A15 1.93169 -0.00001 -0.00014 0.00007 -0.00007 1.93162 A16 1.88883 -0.00000 0.00018 -0.00013 0.00005 1.88888 A17 1.90174 -0.00000 -0.00020 0.00010 -0.00010 1.90164 A18 1.96034 0.00000 0.00003 0.00003 0.00007 1.96041 A19 1.87450 0.00001 0.00012 -0.00004 0.00009 1.87459 A20 1.90599 -0.00000 -0.00000 -0.00003 -0.00003 1.90596 A21 1.97058 -0.00000 -0.00011 0.00013 0.00002 1.97059 A22 2.00744 -0.00000 -0.00023 0.00006 -0.00017 2.00727 A23 2.00541 0.00000 0.00026 -0.00022 0.00003 2.00544 A24 2.12760 0.00001 0.00018 -0.00005 0.00013 2.12773 A25 2.10713 0.00000 0.00009 0.00001 0.00010 2.10723 A26 2.03428 -0.00000 -0.00021 -0.00003 -0.00025 2.03403 A27 2.15120 0.00000 -0.00029 0.00005 -0.00024 2.15096 A28 1.94437 -0.00000 0.00003 0.00005 0.00008 1.94445 A29 2.08087 0.00001 0.00031 -0.00004 0.00027 2.08114 A30 2.10304 -0.00000 0.00017 -0.00004 0.00012 2.10317 A31 2.10123 -0.00001 0.00004 -0.00003 0.00001 2.10124 A32 2.08204 0.00001 0.00004 0.00001 0.00005 2.08209 A33 2.09982 0.00000 -0.00008 0.00002 -0.00006 2.09976 A34 2.10866 -0.00003 -0.00018 -0.00001 -0.00018 2.10847 A35 2.07279 -0.00000 0.00018 -0.00008 0.00009 2.07289 A36 2.08541 0.00003 -0.00004 0.00012 0.00008 2.08549 A37 2.02861 -0.00000 0.00003 0.00006 0.00009 2.02870 A38 2.06377 0.00002 0.00013 -0.00003 0.00011 2.06388 A39 2.17461 -0.00002 -0.00014 -0.00006 -0.00020 2.17441 A40 2.13734 -0.00001 -0.00014 -0.00000 -0.00015 2.13719 A41 2.05551 0.00002 -0.00004 -0.00002 -0.00006 2.05545 A42 2.11719 -0.00001 -0.00004 -0.00001 -0.00006 2.11713 A43 2.10183 -0.00001 0.00013 0.00002 0.00015 2.10198 A44 2.18883 -0.00001 0.00017 -0.00011 0.00006 2.18889 A45 2.02755 -0.00000 -0.00010 -0.00006 -0.00016 2.02739 A46 2.14849 -0.00001 0.00010 -0.00003 0.00007 2.14855 A47 1.93157 -0.00000 -0.00027 0.00008 -0.00019 1.93138 A48 1.93943 0.00000 -0.00005 0.00008 0.00003 1.93946 A49 1.98895 0.00001 0.00003 -0.00003 -0.00000 1.98895 A50 2.19519 0.00001 0.00011 -0.00008 0.00002 2.19521 A51 2.09878 -0.00001 -0.00013 0.00011 -0.00002 2.09876 A52 1.93408 0.00000 0.00013 -0.00011 0.00002 1.93410 A53 2.10073 -0.00002 -0.00019 0.00003 -0.00016 2.10057 A54 2.24836 0.00002 0.00007 0.00007 0.00014 2.24850 A55 1.99321 -0.00001 -0.00008 0.00006 -0.00002 1.99319 A56 2.07744 -0.00000 -0.00002 0.00002 -0.00000 2.07744 A57 2.21253 0.00001 0.00010 -0.00008 0.00003 2.21256 A58 2.12061 0.00000 0.00009 -0.00008 0.00001 2.12062 A59 2.08845 0.00000 -0.00003 0.00003 0.00001 2.08846 A60 2.07412 -0.00000 -0.00006 0.00004 -0.00002 2.07410 A61 2.10888 0.00000 0.00004 -0.00003 0.00001 2.10888 A62 2.10121 -0.00000 -0.00000 0.00002 0.00001 2.10123 A63 2.07309 -0.00000 -0.00003 0.00001 -0.00002 2.07307 A64 2.09056 0.00001 -0.00000 0.00001 0.00001 2.09057 A65 2.09919 -0.00000 0.00001 -0.00003 -0.00002 2.09917 A66 2.09344 -0.00001 -0.00000 0.00002 0.00001 2.09345 A67 2.09342 -0.00001 -0.00002 0.00001 -0.00001 2.09341 A68 2.09400 0.00002 0.00002 0.00001 0.00003 2.09404 A69 2.09576 -0.00000 -0.00001 -0.00002 -0.00002 2.09574 A70 2.09069 0.00000 -0.00003 0.00001 -0.00003 2.09067 A71 2.09300 -0.00000 0.00001 0.00002 0.00003 2.09303 A72 2.09949 -0.00000 0.00002 -0.00002 -0.00000 2.09949 A73 2.10870 0.00000 0.00008 -0.00004 0.00004 2.10874 A74 2.07584 0.00000 -0.00003 0.00006 0.00003 2.07587 A75 2.09864 -0.00001 -0.00005 -0.00002 -0.00007 2.09857 A76 3.14159 -0.00002 0.00009 -0.00018 -0.00009 3.14150 A77 3.14190 0.00000 0.00001 -0.00000 0.00001 3.14191 D1 0.00986 -0.00000 0.00003 0.00002 0.00005 0.00991 D2 3.12641 -0.00000 0.00033 -0.00022 0.00011 3.12651 D3 -0.00868 0.00000 -0.00005 0.00001 -0.00003 -0.00871 D4 3.13772 0.00000 0.00009 0.00010 0.00020 3.13792 D5 -0.81380 0.00001 0.00083 0.00020 0.00103 -0.81277 D6 1.73665 0.00002 0.00067 0.00038 0.00105 1.73770 D7 2.95830 0.00000 0.00048 0.00030 0.00078 2.95908 D8 -0.00812 -0.00001 0.00010 -0.00036 -0.00026 -0.00837 D9 3.13378 0.00000 0.00005 -0.00001 0.00004 3.13382 D10 0.00775 0.00000 -0.00003 0.00023 0.00020 0.00794 D11 -3.13015 0.00000 -0.00007 0.00013 0.00006 -3.13008 D12 0.00011 -0.00001 0.00009 -0.00016 -0.00007 0.00005 D13 3.12863 -0.00002 -0.00042 -0.00049 -0.00091 3.12772 D14 0.00506 0.00002 -0.00012 0.00033 0.00020 0.00527 D15 -3.13682 0.00000 -0.00007 -0.00001 -0.00008 -3.13691 D16 -0.00523 0.00000 -0.00004 -0.00005 -0.00009 -0.00532 D17 3.13283 0.00000 -0.00001 0.00005 0.00004 3.13287 D18 -3.13190 0.00001 0.00055 0.00033 0.00088 -3.13102 D19 0.00617 0.00002 0.00058 0.00043 0.00100 0.00717 D20 -0.87253 0.00000 -0.00106 0.00034 -0.00072 -0.87325 D21 -3.02761 0.00000 -0.00112 0.00034 -0.00078 -3.02840 D22 1.18491 0.00001 -0.00111 0.00040 -0.00072 1.18420 D23 2.25279 -0.00001 -0.00169 -0.00007 -0.00177 2.25102 D24 0.09770 -0.00001 -0.00176 -0.00007 -0.00183 0.09587 D25 -1.97295 -0.00000 -0.00175 -0.00002 -0.00176 -1.97472 D26 -0.00814 0.00000 -0.00001 -0.00004 -0.00005 -0.00819 D27 -3.12621 -0.00000 -0.00029 0.00018 -0.00010 -3.12631 D28 0.00121 0.00000 -0.00003 0.00005 0.00002 0.00123 D29 -3.13984 -0.00000 -0.00000 -0.00003 -0.00004 -3.13988 D30 1.14741 -0.00000 -0.00044 0.00027 -0.00017 1.14724 D31 -1.35708 -0.00001 -0.00009 0.00002 -0.00007 -1.35715 D32 -2.66560 0.00001 -0.00001 0.00007 0.00006 -2.66553 D33 -3.02252 -0.00000 -0.00030 0.00018 -0.00012 -3.02264 D34 0.75618 -0.00001 0.00005 -0.00007 -0.00002 0.75616 D35 -0.55234 0.00000 0.00014 -0.00002 0.00012 -0.55222 D36 -0.92662 0.00000 -0.00020 0.00014 -0.00006 -0.92668 D37 2.85209 -0.00000 0.00015 -0.00011 0.00004 2.85212 D38 1.54357 0.00001 0.00024 -0.00006 0.00017 1.54374 D39 -0.03987 -0.00001 -0.00016 -0.00026 -0.00041 -0.04029 D40 -2.56447 -0.00000 0.00069 -0.00039 0.00030 -2.56417 D41 2.45233 0.00000 -0.00047 0.00002 -0.00045 2.45188 D42 -0.07228 0.00000 0.00038 -0.00011 0.00027 -0.07201 D43 0.09830 0.00001 0.00062 -0.00014 0.00048 0.09878 D44 2.67006 0.00001 0.00063 -0.00030 0.00033 2.67040 D45 -2.35946 0.00001 0.00031 -0.00006 0.00025 -2.35921 D46 0.21231 0.00000 0.00032 -0.00022 0.00010 0.21241 D47 -2.86326 -0.00000 0.00125 -0.00001 0.00124 -2.86202 D48 0.29279 -0.00000 0.00089 0.00007 0.00097 0.29376 D49 -0.26814 -0.00000 0.00040 0.00011 0.00051 -0.26763 D50 2.88791 -0.00000 0.00004 0.00020 0.00024 2.88815 D51 2.30709 0.00000 0.00128 0.00004 0.00132 2.30841 D52 -0.82005 0.00000 0.00092 0.00013 0.00105 -0.81900 D53 0.05102 -0.00000 -0.00175 0.00011 -0.00163 0.04938 D54 3.05345 -0.00000 -0.00137 -0.00001 -0.00138 3.05207 D55 -2.50115 0.00000 -0.00087 0.00001 -0.00085 -2.50201 D56 0.50128 -0.00000 -0.00049 -0.00011 -0.00060 0.50068 D57 1.21498 -0.00000 -0.00182 0.00008 -0.00174 1.21324 D58 -2.06577 -0.00001 -0.00144 -0.00004 -0.00148 -2.06726 D59 -0.20814 -0.00001 -0.00074 0.00008 -0.00066 -0.20880 D60 -2.56233 -0.00000 -0.00042 -0.00012 -0.00054 -2.56287 D61 2.31502 -0.00001 0.00019 0.00003 0.00022 2.31524 D62 -0.03917 -0.00000 0.00051 -0.00017 0.00034 -0.03883 D63 3.13452 0.00000 -0.00013 0.00001 -0.00012 3.13440 D64 -0.20260 0.00000 -0.00035 0.00016 -0.00019 -0.20279 D65 -0.02168 0.00000 0.00023 -0.00008 0.00015 -0.02152 D66 2.92439 0.00000 0.00001 0.00007 0.00008 2.92448 D67 -2.84237 -0.00001 0.00016 -0.00033 -0.00017 -2.84254 D68 0.48268 -0.00000 0.00000 -0.00015 -0.00015 0.48253 D69 0.49072 -0.00000 0.00041 -0.00048 -0.00007 0.49065 D70 -2.46742 0.00000 0.00026 -0.00030 -0.00005 -2.46747 D71 -0.26318 0.00001 -0.00053 0.00052 -0.00001 -0.26319 D72 2.68193 0.00001 -0.00033 0.00033 0.00000 2.68193 D73 2.75451 -0.00001 0.00100 -0.00035 0.00065 2.75516 D74 -0.24294 -0.00001 0.00061 -0.00022 0.00039 -0.24255 D75 -0.09982 -0.00001 0.00020 -0.00010 0.00010 -0.09972 D76 3.01528 -0.00001 0.00052 -0.00036 0.00016 3.01544 D77 1.23635 0.00001 0.00061 -0.00011 0.00050 1.23685 D78 -1.93174 0.00001 0.00093 -0.00037 0.00057 -1.93117 D79 -2.69567 -0.00000 0.00021 0.00009 0.00030 -2.69537 D80 0.41943 -0.00000 0.00053 -0.00017 0.00036 0.41979 D81 0.00623 -0.00000 0.00005 -0.00004 0.00001 0.00625 D82 -3.13595 -0.00000 0.00002 0.00005 0.00008 -3.13587 D83 -3.14069 -0.00000 -0.00010 -0.00014 -0.00024 -3.14093 D84 0.00032 -0.00000 -0.00013 -0.00005 -0.00018 0.00014 D85 -3.12128 -0.00001 -0.00145 -0.00033 -0.00177 -3.12306 D86 0.02037 -0.00001 -0.00139 -0.00036 -0.00176 0.01861 D87 0.02093 -0.00001 -0.00142 -0.00042 -0.00184 0.01909 D88 -3.12061 -0.00001 -0.00136 -0.00046 -0.00182 -3.12243 D89 -3.14047 -0.00000 -0.00003 -0.00004 -0.00008 -3.14054 D90 0.00253 -0.00000 -0.00011 -0.00007 -0.00019 0.00235 D91 0.00107 -0.00000 -0.00009 -0.00001 -0.00009 0.00097 D92 -3.13912 -0.00000 -0.00017 -0.00004 -0.00020 -3.13932 D93 3.14094 0.00000 0.00001 0.00004 0.00005 3.14099 D94 -0.00051 0.00000 0.00004 0.00003 0.00007 -0.00044 D95 -0.00059 0.00000 0.00006 0.00001 0.00007 -0.00053 D96 3.14114 0.00000 0.00009 -0.00001 0.00008 3.14122 D97 -0.00077 0.00000 0.00005 0.00000 0.00006 -0.00072 D98 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D99 3.13943 0.00000 0.00013 0.00003 0.00016 3.13960 D100 -0.00138 0.00000 0.00009 0.00002 0.00011 -0.00128 D101 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D102 -3.14107 -0.00000 -0.00004 0.00002 -0.00002 -3.14109 D103 3.14082 0.00000 0.00005 0.00001 0.00006 3.14088 D104 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 D105 0.00047 -0.00000 -0.00004 0.00000 -0.00004 0.00043 D106 -3.14150 -0.00000 -0.00002 0.00000 -0.00002 -3.14152 D107 3.14153 -0.00000 0.00001 -0.00002 -0.00000 3.14153 D108 -0.00043 0.00000 0.00003 -0.00001 0.00002 -0.00042 D109 -0.00016 0.00000 0.00000 -0.00001 -0.00000 -0.00016 D110 3.14129 -0.00000 -0.00003 0.00001 -0.00002 3.14127 D111 -3.14138 -0.00000 -0.00001 -0.00001 -0.00002 -3.14140 D112 0.00007 -0.00000 -0.00005 0.00001 -0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000239 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.005574 0.000006 NO RMS Displacement 0.001285 0.000004 NO Predicted change in Energy=-2.335002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714763 5.283094 7.309011 2 9 0 -1.129621 7.891621 3.771303 3 9 0 3.829561 9.715352 3.934191 4 8 0 3.136218 5.680279 4.876380 5 1 0 3.378032 5.430141 3.958715 6 7 0 5.335591 7.390917 0.973073 7 7 0 4.507133 5.992808 2.526037 8 7 0 5.001934 7.109091 3.113537 9 7 0 2.013411 7.548227 8.470428 10 7 0 -0.435743 9.367786 15.443830 11 6 0 4.727490 6.212389 1.244111 12 6 0 5.486021 7.928360 2.170180 13 6 0 4.931057 7.263719 4.557098 14 6 0 3.525481 6.991616 5.056212 15 6 0 2.379216 8.046996 4.915584 16 6 0 1.040647 7.525990 4.558159 17 6 0 0.086063 8.356983 4.106053 18 6 0 0.280962 9.788150 4.206403 19 6 0 1.557406 10.218056 4.187655 20 6 0 2.590057 9.399109 4.377701 21 6 0 3.031796 7.619837 6.288535 22 6 0 2.281504 6.931735 7.358952 23 6 0 1.074804 5.487027 8.887257 24 6 0 1.326475 6.744984 9.353988 25 6 0 0.940774 7.292669 10.667634 26 6 0 0.261554 6.515911 11.612822 27 6 0 -0.094707 7.044314 12.840636 28 6 0 0.226706 8.370633 13.145628 29 6 0 0.905554 9.156502 12.210652 30 6 0 1.256717 8.617569 10.984858 31 6 0 -0.139964 8.922488 14.417217 32 1 0 4.439625 5.497962 0.486261 33 1 0 5.926973 8.887777 2.396512 34 1 0 0.834334 6.471189 4.677143 35 1 0 -0.576069 10.408083 4.463237 36 1 0 3.637742 8.424528 6.691057 37 1 0 0.559467 4.674176 9.376193 38 1 0 0.006043 5.485676 11.394237 39 1 0 -0.620610 6.434595 13.565990 40 1 0 1.154561 10.184443 12.447441 41 1 0 1.782466 9.219868 10.254977 42 1 0 5.271547 8.263070 4.808540 43 1 0 5.592028 6.530279 5.025571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.235485 0.000000 3 F 5.958749 5.286399 0.000000 4 O 2.845344 4.930377 4.201221 0.000000 5 H 3.743336 5.139352 4.309004 0.981403 0.000000 6 N 7.595882 7.062561 4.054547 4.795762 4.073173 7 N 5.583714 6.076939 4.037244 2.738831 1.908934 8 N 5.633982 6.216187 2.973302 2.937689 2.484000 9 N 2.562988 5.663775 5.345305 4.203226 5.167595 10 N 9.353323 11.785941 12.279470 11.748515 12.726263 11 C 6.835431 6.596384 4.507057 4.001083 3.130819 12 C 6.901260 6.806737 3.008145 4.230716 3.726067 13 C 4.673376 6.143578 2.758952 2.414678 2.476278 14 C 3.357506 4.912329 2.961441 1.379664 1.914274 15 C 3.716065 3.693977 2.418686 2.485143 2.959925 16 C 3.612783 2.337283 3.600095 2.810575 3.196136 17 C 4.728678 1.344064 3.986035 4.130568 4.407399 18 C 5.654864 2.403306 3.559768 5.047372 5.352142 19 C 5.841359 3.578515 2.340863 4.853701 5.127497 20 C 5.128380 4.059094 1.353913 3.791658 4.068065 21 C 2.869897 4.871111 3.251238 2.401452 3.216008 22 C 1.744048 5.042656 4.676964 2.908581 3.875405 23 C 1.715225 6.067499 7.071088 4.513746 5.440461 24 C 2.543584 6.205929 6.668038 4.945477 5.920022 25 C 3.989712 7.225280 7.717107 6.399875 7.376912 26 C 4.706851 8.081916 9.051435 7.371678 8.335268 27 C 6.080704 9.167430 10.092526 8.702232 9.672331 28 C 6.768553 9.484041 9.981954 9.169718 10.147744 29 C 6.299539 8.772940 8.795564 8.417336 9.385807 30 C 4.984012 7.632626 7.585286 7.033754 8.001647 31 C 8.198280 10.741396 11.237420 10.595889 11.573809 32 H 7.349895 6.894752 5.481494 4.583149 3.631737 33 H 7.407367 7.257954 2.729189 4.922002 4.570867 34 H 3.018849 2.587527 4.477494 2.442110 2.840830 35 H 6.293795 2.667916 4.491029 6.025272 6.377254 36 H 3.734744 5.615755 3.050137 3.327985 4.061957 37 H 2.445145 6.679802 8.106933 5.282065 6.153443 38 H 4.432814 8.073873 9.389448 7.233141 8.164581 39 H 6.777146 9.915538 11.105806 9.496951 10.454559 40 H 7.123237 9.260123 8.935944 9.029697 9.980264 41 H 4.917468 7.230666 6.662465 6.579563 7.520025 42 H 5.270988 6.495290 2.225519 3.351871 3.511850 43 H 4.669341 6.971872 3.800275 2.603029 2.692631 6 7 8 9 10 6 N 0.000000 7 N 2.247832 0.000000 8 N 2.184569 1.355018 0.000000 9 N 8.201949 6.631272 6.149829 0.000000 10 N 15.704111 14.236989 13.664045 7.611667 0.000000 11 C 1.353579 1.319132 2.091447 7.833923 15.435269 12 C 1.320811 2.198003 1.339949 7.203933 14.605786 13 C 3.609025 2.433132 1.453547 4.889556 12.318708 14 C 4.484191 2.891893 2.442888 3.775321 11.368380 15 C 4.971316 3.802322 3.317482 3.608255 10.977816 16 C 5.596216 4.300778 4.237043 4.031453 11.138661 17 C 6.189216 5.256580 5.167989 4.839063 11.394700 18 C 6.461457 5.923578 5.537083 5.118647 11.268102 19 C 5.709723 5.414295 4.762790 5.067354 11.462856 20 C 4.812721 4.325127 3.558011 4.528653 11.472386 21 C 5.797760 4.356631 3.771328 2.408920 9.944776 22 C 7.093500 5.402969 5.045368 1.298967 8.870345 23 C 9.187677 7.245813 7.168632 2.302884 7.767284 24 C 9.312893 7.569892 7.251538 1.377591 6.860807 25 C 10.644651 8.982993 8.578526 2.458368 5.386367 26 C 11.820142 10.043318 9.749919 3.742902 4.826596 27 C 13.055548 11.343436 10.981639 4.878197 3.505915 28 C 13.237509 11.694093 11.182000 5.072096 2.591309 29 C 12.207609 10.806114 10.184779 4.219380 3.506729 30 C 10.880153 9.434311 8.846460 2.835213 4.828009 31 C 14.597001 13.098806 12.549929 6.472242 1.157457 32 H 2.150120 2.100028 3.132812 8.592848 16.201037 33 H 2.148605 3.227006 2.129212 7.348661 14.524016 34 H 5.901470 4.283171 4.496740 4.115731 11.221627 35 H 7.498818 7.006165 6.619604 5.562533 11.030654 36 H 6.053626 4.900663 4.048462 2.563692 9.700208 37 H 10.040143 8.015454 8.055134 3.345823 7.735414 38 H 11.858950 9.958010 9.806345 4.102718 5.627180 39 H 13.963253 12.180701 11.887881 5.843200 3.487702 40 H 12.527806 11.280239 10.553759 4.848081 3.489175 41 H 10.105618 8.807624 8.112984 2.456081 5.645044 42 H 3.933900 3.308813 2.068186 4.953370 12.120352 43 H 4.150807 2.777326 2.083052 5.070479 12.366308 11 12 13 14 15 11 C 0.000000 12 C 2.092255 0.000000 13 C 3.481754 2.539116 0.000000 14 C 4.072363 3.612532 1.516178 0.000000 15 C 4.728624 4.147717 2.693311 1.564457 0.000000 16 C 5.128477 5.062183 3.899240 2.589983 1.480192 17 C 5.859423 5.752466 4.987247 3.820553 2.451527 18 C 6.429063 5.890472 5.302746 4.366885 2.817308 19 C 5.895698 4.974629 4.499569 3.877838 2.432850 20 C 4.954108 3.927195 3.173697 2.670471 1.470368 21 C 5.504771 4.804088 2.594588 1.468675 1.579025 22 C 6.625073 6.179445 3.870495 2.617952 2.687639 23 C 8.502114 8.398694 6.064453 4.790251 4.901950 24 C 8.810259 8.385064 6.022645 4.833977 4.743725 25 C 10.213179 9.657645 7.298072 6.185419 5.976973 26 C 11.293666 10.883637 8.493923 7.339527 7.188999 27 C 12.586703 12.074133 9.691411 8.585208 8.362542 28 C 12.905858 12.178524 9.854898 8.844334 8.513029 29 C 11.980819 11.104058 8.852356 7.920654 7.524673 30 C 10.616653 9.801049 7.526605 6.552851 6.198520 31 C 14.302709 13.514064 11.211099 10.236805 9.868829 32 H 1.080559 3.136457 4.464427 4.893988 5.510150 33 H 3.150315 1.079882 2.880546 4.054207 4.431615 34 H 5.197052 5.481460 4.174404 2.767094 2.219613 35 H 7.489617 6.939458 6.342261 5.370902 3.809602 36 H 5.979158 4.909241 2.752077 2.176823 2.208783 37 H 9.266568 9.315969 7.002872 5.729748 5.880853 38 H 11.218077 11.003640 8.611833 7.404381 7.359705 39 H 13.434294 13.014867 10.614546 9.482440 9.296683 40 H 12.411996 11.378644 9.222259 8.393192 7.924477 41 H 9.945542 8.986003 6.797498 5.918646 5.499169 42 H 4.148066 2.668141 1.085293 2.174093 2.902365 43 H 3.892033 3.181057 1.092833 2.117637 3.554530 16 17 18 19 20 16 C 0.000000 17 C 1.343942 0.000000 18 C 2.412098 1.447858 0.000000 19 C 2.766141 2.373837 1.347027 0.000000 20 C 2.437583 2.725767 2.347896 1.331601 0.000000 21 C 2.639637 3.739513 4.074794 3.652160 2.648061 22 C 3.120466 4.175243 4.701047 4.623997 3.882138 23 C 4.785355 5.663406 6.406265 6.685941 6.159258 24 C 4.867406 5.628320 6.070551 6.229491 5.779658 25 C 6.114745 6.702063 6.957751 7.136404 6.835238 26 C 7.169067 7.731231 8.097096 8.397513 8.129067 27 C 8.373797 8.834519 9.067510 9.363557 9.185547 28 C 8.667211 9.040679 9.051079 9.242782 9.138913 29 C 7.825438 8.185068 8.053391 8.119132 8.015705 30 C 6.522323 6.982571 6.947648 6.989560 6.785508 31 C 10.027217 10.329134 10.256085 10.450048 10.414992 32 H 5.678583 6.342743 7.038440 6.654832 5.812327 33 H 5.513924 6.109050 5.996983 4.906215 3.914278 34 H 1.081355 2.107670 3.395592 3.847265 3.427089 35 H 3.305941 2.184723 1.088478 2.159577 3.324109 36 H 3.478725 4.393317 4.393284 3.716391 2.720123 37 H 5.619416 6.446826 7.277158 7.658421 7.171695 38 H 7.208693 7.833801 8.381636 8.759965 8.439423 39 H 9.224529 9.679121 9.983037 10.344636 10.174545 40 H 8.325930 8.605815 8.296682 8.269672 8.233960 41 H 5.989429 6.436741 6.258012 6.153002 5.935209 42 H 4.301917 5.233694 5.253035 4.242914 2.943908 43 H 4.682412 5.873500 6.284280 5.529916 4.202588 21 22 23 24 25 21 C 0.000000 22 C 1.477232 0.000000 23 C 3.889993 2.424670 0.000000 24 C 3.615313 2.219713 1.365149 0.000000 25 C 4.863735 3.588204 2.539302 1.474582 0.000000 26 C 6.102534 4.727422 3.024680 2.507761 1.399311 27 C 7.282600 5.975610 4.407052 3.777046 2.419884 28 C 7.446606 6.306999 5.212310 4.269515 2.795058 29 C 6.477169 5.511971 4.953650 3.762064 2.419921 30 C 5.118771 4.127883 3.772707 2.484186 1.398503 31 C 8.822269 7.723064 6.622577 5.703355 4.228910 32 H 6.336460 7.344867 9.049799 9.480683 10.914362 33 H 5.013738 6.460754 8.788538 8.611772 9.788667 34 H 2.957163 3.081964 4.330295 4.710631 6.047491 35 H 4.911489 5.351251 6.820127 6.399798 7.106418 36 H 1.084768 2.124592 4.474467 3.905640 4.936386 37 H 4.931831 3.482994 1.079517 2.208402 2.944439 38 H 6.306981 4.853075 2.725290 2.737154 2.160300 39 H 8.228378 6.869988 5.065852 4.650639 3.402157 40 H 6.930608 6.143520 5.894658 4.629135 3.402319 41 H 4.455736 3.724454 4.038013 2.672969 2.143089 42 H 2.760547 4.149386 6.477267 6.207195 7.350255 43 H 3.055651 4.070061 6.033763 6.080809 7.351753 26 27 28 29 30 26 C 0.000000 27 C 1.383350 0.000000 28 C 2.406387 1.398373 0.000000 29 C 2.782958 2.420483 1.397356 0.000000 30 C 2.408662 2.783054 2.406413 1.384318 0.000000 31 C 3.717184 2.452589 1.433852 2.452916 3.718170 32 H 11.928657 13.250734 13.647728 12.780294 11.405410 33 H 11.075337 12.195848 12.178011 11.027430 9.779774 34 H 6.959434 8.236153 8.700134 7.998108 6.676273 35 H 8.183348 9.040325 8.954304 7.986495 7.006896 36 H 6.266197 7.324854 7.300654 6.202142 4.913580 37 H 2.912602 4.248278 5.289911 5.314619 4.315589 38 H 1.083721 2.128749 3.382165 3.866603 3.397136 39 H 2.144689 1.083729 2.154737 3.402189 3.866778 40 H 3.866804 3.402305 2.153668 1.083853 2.145852 41 H 3.386488 3.865546 3.390789 2.144215 1.082545 42 H 8.628490 9.736355 9.745205 8.640103 7.375055 43 H 8.473844 9.678762 9.904994 8.971370 7.659295 31 32 33 34 35 31 C 0.000000 32 H 15.058936 0.000000 33 H 13.465002 4.165586 0.000000 34 H 10.090945 5.613268 6.080801 0.000000 35 H 10.073674 8.067392 6.990868 4.187378 0.000000 36 H 8.614672 6.907047 4.888588 3.966166 5.162739 37 H 6.629425 9.734739 9.761173 5.038440 7.635723 38 H 4.579455 11.774580 11.295608 6.839346 8.521016 39 H 2.673054 14.055695 13.177487 9.007208 9.932306 40 H 2.673639 13.259886 11.201715 8.617907 8.172674 41 H 4.594390 10.786143 8.890596 6.290185 6.365438 42 H 11.047441 5.198078 2.576378 4.787166 6.238183 43 H 11.259726 4.795732 3.547102 4.770801 7.307462 36 37 38 39 40 36 H 0.000000 37 H 5.545347 0.000000 38 H 6.629177 2.244395 0.000000 39 H 8.328150 4.695322 2.451459 0.000000 40 H 6.511485 6.336382 4.950429 4.296946 0.000000 41 H 4.095868 4.788664 4.289264 4.949275 2.476200 42 H 2.497851 7.479794 8.877548 10.712318 8.887860 43 H 3.190808 6.906497 8.535475 10.561476 9.387661 41 42 43 41 H 0.000000 42 H 6.538564 0.000000 43 H 7.006664 1.775493 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197633 0.0637429 0.0615939 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0801333465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.001512 -0.000844 0.000542 Rot= 1.000000 0.000015 -0.000001 -0.000049 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2462. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3297 2691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2462. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2027 713. Error on total polarization charges = 0.00917 SCF Done: E(RCAM-B3LYP) = -1754.11689341 A.U. after 8 cycles NFock= 8 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 -0.000001564 0.000019515 -0.000020289 2 9 -0.000015899 0.000002678 0.000000770 3 9 -0.000020010 0.000006023 0.000001060 4 8 -0.000022120 0.000049016 0.000066475 5 1 0.000020122 -0.000020105 -0.000046711 6 7 -0.000020987 -0.000016964 0.000002296 7 7 -0.000007934 -0.000009254 0.000018303 8 7 0.000031370 -0.000031497 0.000003923 9 7 -0.000009535 -0.000003068 0.000006414 10 7 0.000031965 -0.000059175 -0.000121255 11 6 0.000036212 0.000056325 -0.000019014 12 6 -0.000011652 -0.000007391 -0.000014141 13 6 -0.000022681 0.000008390 0.000009468 14 6 0.000014590 -0.000065382 -0.000013591 15 6 -0.000005956 0.000040768 0.000007428 16 6 -0.000008707 -0.000038045 -0.000007061 17 6 0.000036921 0.000039401 0.000015089 18 6 -0.000014474 -0.000030697 -0.000023692 19 6 -0.000014239 0.000026107 0.000028205 20 6 0.000034298 -0.000020328 -0.000006960 21 6 -0.000012878 0.000005029 0.000003059 22 6 -0.000000117 -0.000022995 0.000008584 23 6 0.000004512 -0.000008246 0.000015336 24 6 0.000004259 0.000015855 -0.000016122 25 6 -0.000002944 -0.000001062 0.000001124 26 6 -0.000010403 0.000007674 0.000018138 27 6 0.000011396 -0.000007598 -0.000031775 28 6 -0.000001477 0.000001800 0.000000753 29 6 -0.000004274 -0.000025512 -0.000009288 30 6 0.000008082 0.000014470 0.000007643 31 6 -0.000032453 0.000070318 0.000130091 32 1 0.000001210 0.000002715 0.000000025 33 1 0.000007771 -0.000005934 -0.000014463 34 1 0.000000350 0.000005575 0.000000682 35 1 -0.000000992 0.000007196 -0.000006554 36 1 0.000000298 -0.000000238 0.000002342 37 1 0.000002034 -0.000003295 -0.000001354 38 1 -0.000004563 -0.000002793 -0.000003997 39 1 -0.000004963 -0.000001567 0.000005153 40 1 0.000001270 0.000006794 0.000002973 41 1 -0.000001058 -0.000001103 0.000000120 42 1 0.000005098 -0.000002378 -0.000002819 43 1 0.000000127 -0.000001022 0.000003634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130091 RMS 0.000025594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138425 RMS 0.000013549 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.58D-07 DEPred=-2.34D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.16D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00487 0.00995 0.01079 0.01168 Eigenvalues --- 0.01447 0.01542 0.01587 0.01716 0.01790 Eigenvalues --- 0.01804 0.01855 0.01972 0.02061 0.02113 Eigenvalues --- 0.02118 0.02152 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02328 Eigenvalues --- 0.02389 0.02416 0.02504 0.02517 0.02548 Eigenvalues --- 0.02576 0.02634 0.02927 0.03495 0.03857 Eigenvalues --- 0.04664 0.05309 0.05462 0.05861 0.06576 Eigenvalues --- 0.08515 0.08951 0.09235 0.11067 0.12755 Eigenvalues --- 0.13114 0.15582 0.15840 0.15989 0.15998 Eigenvalues --- 0.16000 0.16001 0.16008 0.16035 0.16102 Eigenvalues --- 0.16680 0.17773 0.17958 0.20342 0.21026 Eigenvalues --- 0.22034 0.22762 0.23015 0.23081 0.23372 Eigenvalues --- 0.23947 0.24184 0.24197 0.24691 0.24817 Eigenvalues --- 0.24992 0.25006 0.25727 0.25905 0.27063 Eigenvalues --- 0.29100 0.30113 0.30735 0.31249 0.32510 Eigenvalues --- 0.33249 0.33595 0.34402 0.34873 0.35001 Eigenvalues --- 0.35237 0.35264 0.35341 0.35424 0.35451 Eigenvalues --- 0.35476 0.35516 0.35643 0.35797 0.35847 Eigenvalues --- 0.35955 0.36067 0.36331 0.40361 0.42155 Eigenvalues --- 0.42215 0.42764 0.44519 0.46025 0.46394 Eigenvalues --- 0.46878 0.47597 0.48158 0.49100 0.49695 Eigenvalues --- 0.50324 0.50596 0.51931 0.52400 0.54470 Eigenvalues --- 0.54872 0.56239 0.57801 0.59148 0.63069 Eigenvalues --- 0.65021 0.66954 1.38051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.71756720D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61827 -0.34230 -0.39774 0.00248 0.09880 RFO-DIIS coefs: 0.04466 -0.00558 -0.01860 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00094736 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00002 -0.00007 0.00000 -0.00007 3.29571 R2 3.24130 0.00001 -0.00002 0.00004 0.00002 3.24133 R3 2.53991 0.00001 0.00020 -0.00010 0.00011 2.54002 R4 2.55852 -0.00002 -0.00016 0.00008 -0.00008 2.55844 R5 1.85458 0.00005 -0.00007 0.00012 0.00005 1.85464 R6 2.60719 -0.00003 -0.00004 -0.00003 -0.00008 2.60711 R7 2.55789 -0.00005 0.00004 -0.00010 -0.00006 2.55783 R8 2.49597 -0.00002 0.00014 -0.00009 0.00005 2.49602 R9 2.56061 -0.00001 -0.00007 0.00005 -0.00002 2.56059 R10 2.49280 0.00003 0.00000 0.00004 0.00004 2.49284 R11 2.53214 0.00002 -0.00012 0.00010 -0.00002 2.53211 R12 2.74681 0.00003 -0.00001 0.00005 0.00005 2.74685 R13 2.45469 -0.00000 0.00002 -0.00001 0.00001 2.45470 R14 2.60327 -0.00002 -0.00002 -0.00002 -0.00004 2.60323 R15 2.18728 -0.00014 -0.00009 -0.00001 -0.00010 2.18718 R16 2.04196 -0.00000 0.00001 -0.00001 0.00000 2.04196 R17 2.04068 -0.00001 0.00000 -0.00002 -0.00001 2.04067 R18 2.86516 0.00002 -0.00016 0.00012 -0.00004 2.86513 R19 2.05091 -0.00000 -0.00001 0.00000 -0.00000 2.05090 R20 2.06515 0.00000 0.00005 -0.00003 0.00002 2.06517 R21 2.95640 0.00003 0.00033 -0.00001 0.00032 2.95671 R22 2.77539 0.00001 -0.00004 0.00005 0.00002 2.77541 R23 2.79716 0.00001 -0.00005 0.00001 -0.00004 2.79711 R24 2.77859 0.00001 0.00004 -0.00006 -0.00003 2.77857 R25 2.98392 -0.00000 -0.00017 0.00005 -0.00011 2.98381 R26 2.53968 0.00001 -0.00004 0.00004 0.00001 2.53969 R27 2.04346 -0.00000 0.00001 -0.00002 -0.00001 2.04346 R28 2.73606 -0.00003 -0.00010 -0.00003 -0.00013 2.73593 R29 2.54551 0.00000 0.00006 0.00001 0.00007 2.54558 R30 2.05693 0.00000 -0.00001 0.00002 0.00001 2.05693 R31 2.51636 0.00002 0.00009 -0.00000 0.00009 2.51645 R32 2.79156 -0.00000 -0.00001 0.00002 0.00001 2.79157 R33 2.04991 0.00000 0.00003 -0.00001 0.00001 2.04993 R34 2.57976 0.00001 -0.00001 0.00003 0.00001 2.57977 R35 2.03999 0.00000 0.00002 -0.00002 0.00000 2.03999 R36 2.78656 0.00000 -0.00001 0.00002 0.00001 2.78657 R37 2.64432 0.00000 -0.00002 0.00003 0.00000 2.64432 R38 2.64279 0.00001 -0.00009 0.00007 -0.00002 2.64277 R39 2.61415 -0.00002 0.00004 -0.00006 -0.00001 2.61414 R40 2.04794 0.00000 0.00002 -0.00001 0.00001 2.04795 R41 2.64254 0.00001 -0.00003 0.00003 -0.00000 2.64254 R42 2.04795 0.00001 -0.00001 0.00002 0.00001 2.04796 R43 2.64062 -0.00001 -0.00001 -0.00000 -0.00001 2.64060 R44 2.70959 0.00001 0.00001 0.00002 0.00003 2.70962 R45 2.61598 -0.00001 0.00007 -0.00006 0.00001 2.61600 R46 2.04819 0.00001 -0.00002 0.00003 0.00001 2.04819 R47 2.04571 -0.00000 0.00003 -0.00002 0.00000 2.04572 A1 1.55330 -0.00000 0.00001 -0.00003 -0.00002 1.55328 A2 1.86985 0.00001 0.00011 0.00001 0.00012 1.86997 A3 1.79668 -0.00001 -0.00010 0.00006 -0.00004 1.79663 A4 1.79591 -0.00001 -0.00008 0.00007 -0.00001 1.79589 A5 1.90749 -0.00002 0.00012 -0.00013 -0.00001 1.90748 A6 2.09489 0.00002 -0.00002 0.00006 0.00003 2.09492 A7 2.28070 -0.00000 -0.00011 0.00008 -0.00003 2.28067 A8 1.95518 -0.00000 0.00001 -0.00001 -0.00001 1.95518 A9 1.99827 0.00002 0.00008 -0.00005 0.00004 1.99830 A10 2.15905 -0.00001 -0.00010 0.00005 -0.00005 2.15899 A11 2.12587 -0.00001 0.00002 -0.00000 0.00002 2.12589 A12 1.92640 0.00002 -0.00001 0.00005 0.00003 1.92643 A13 2.21177 -0.00002 -0.00008 -0.00004 -0.00012 2.21165 A14 2.14501 0.00001 0.00009 -0.00000 0.00009 2.14510 A15 1.93162 0.00004 -0.00001 0.00014 0.00013 1.93174 A16 1.88888 -0.00002 -0.00000 -0.00003 -0.00003 1.88885 A17 1.90164 -0.00001 -0.00007 0.00003 -0.00004 1.90160 A18 1.96041 -0.00001 0.00001 -0.00001 -0.00000 1.96041 A19 1.87459 -0.00001 0.00011 -0.00012 -0.00000 1.87458 A20 1.90596 0.00000 -0.00004 -0.00001 -0.00005 1.90591 A21 1.97059 0.00001 0.00007 0.00000 0.00007 1.97066 A22 2.00727 -0.00001 -0.00009 -0.00001 -0.00010 2.00717 A23 2.00544 -0.00001 -0.00004 0.00003 -0.00001 2.00544 A24 2.12773 0.00001 0.00008 -0.00003 0.00005 2.12778 A25 2.10723 0.00000 0.00002 -0.00000 0.00002 2.10725 A26 2.03403 -0.00001 -0.00014 -0.00003 -0.00017 2.03386 A27 2.15096 0.00002 -0.00012 0.00007 -0.00004 2.15092 A28 1.94445 -0.00000 0.00003 0.00003 0.00006 1.94450 A29 2.08114 -0.00001 0.00018 -0.00006 0.00012 2.08126 A30 2.10317 0.00000 0.00006 -0.00004 0.00002 2.10319 A31 2.10124 -0.00001 -0.00001 -0.00005 -0.00006 2.10119 A32 2.08209 0.00001 0.00004 0.00001 0.00005 2.08215 A33 2.09976 0.00001 -0.00003 0.00003 0.00000 2.09977 A34 2.10847 -0.00000 -0.00015 0.00005 -0.00010 2.10837 A35 2.07289 -0.00002 0.00005 -0.00009 -0.00004 2.07285 A36 2.08549 0.00002 0.00010 0.00002 0.00012 2.08561 A37 2.02870 -0.00000 0.00004 0.00005 0.00008 2.02878 A38 2.06388 0.00000 0.00010 -0.00007 0.00003 2.06391 A39 2.17441 -0.00000 -0.00014 0.00003 -0.00011 2.17430 A40 2.13719 -0.00000 -0.00008 -0.00005 -0.00012 2.13707 A41 2.05545 0.00002 -0.00000 -0.00001 -0.00001 2.05544 A42 2.11713 -0.00002 -0.00005 -0.00001 -0.00005 2.11708 A43 2.10198 -0.00000 0.00007 0.00002 0.00009 2.10207 A44 2.18889 -0.00001 0.00001 0.00003 0.00004 2.18893 A45 2.02739 0.00001 -0.00011 0.00004 -0.00008 2.02731 A46 2.14855 -0.00001 0.00006 -0.00003 0.00003 2.14859 A47 1.93138 0.00000 -0.00013 0.00005 -0.00008 1.93130 A48 1.93946 0.00000 0.00003 -0.00005 -0.00002 1.93944 A49 1.98895 0.00001 -0.00000 0.00004 0.00003 1.98898 A50 2.19521 -0.00001 0.00001 0.00000 0.00001 2.19522 A51 2.09876 -0.00000 -0.00001 -0.00004 -0.00005 2.09871 A52 1.93410 -0.00000 0.00001 0.00000 0.00001 1.93411 A53 2.10057 -0.00000 -0.00014 0.00006 -0.00008 2.10049 A54 2.24850 0.00000 0.00013 -0.00006 0.00007 2.24858 A55 1.99319 -0.00000 -0.00001 0.00000 -0.00001 1.99317 A56 2.07744 -0.00000 0.00000 -0.00001 -0.00001 2.07743 A57 2.21256 0.00000 0.00001 0.00001 0.00002 2.21258 A58 2.12062 -0.00000 0.00000 -0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00001 -0.00000 0.00001 2.08847 A60 2.07410 -0.00000 -0.00001 0.00001 -0.00001 2.07410 A61 2.10888 -0.00000 0.00000 -0.00000 0.00000 2.10889 A62 2.10123 -0.00000 0.00001 -0.00001 0.00000 2.10123 A63 2.07307 0.00000 -0.00001 0.00001 -0.00000 2.07307 A64 2.09057 0.00001 0.00001 0.00001 0.00002 2.09058 A65 2.09917 -0.00000 -0.00002 0.00002 -0.00000 2.09917 A66 2.09345 -0.00001 0.00001 -0.00002 -0.00001 2.09343 A67 2.09341 -0.00001 -0.00001 -0.00001 -0.00003 2.09338 A68 2.09404 0.00001 0.00003 -0.00001 0.00003 2.09406 A69 2.09574 -0.00000 -0.00002 0.00002 -0.00000 2.09574 A70 2.09067 0.00001 -0.00002 0.00004 0.00002 2.09069 A71 2.09303 -0.00000 0.00002 -0.00003 -0.00001 2.09302 A72 2.09949 -0.00000 -0.00000 -0.00001 -0.00001 2.09948 A73 2.10874 -0.00000 0.00003 -0.00004 -0.00000 2.10874 A74 2.07587 0.00000 0.00003 -0.00001 0.00002 2.07589 A75 2.09857 0.00000 -0.00006 0.00005 -0.00001 2.09856 A76 3.14150 -0.00001 -0.00024 0.00010 -0.00014 3.14136 A77 3.14191 -0.00000 -0.00007 0.00009 0.00001 3.14192 D1 0.00991 -0.00001 0.00006 -0.00020 -0.00014 0.00977 D2 3.12651 -0.00000 0.00008 -0.00012 -0.00004 3.12647 D3 -0.00871 0.00001 -0.00004 0.00020 0.00016 -0.00856 D4 3.13792 0.00000 0.00013 0.00008 0.00021 3.13813 D5 -0.81277 0.00000 0.00065 -0.00007 0.00058 -0.81219 D6 1.73770 0.00002 0.00077 -0.00013 0.00064 1.73834 D7 2.95908 0.00000 0.00057 -0.00011 0.00046 2.95954 D8 -0.00837 0.00000 0.00001 0.00016 0.00018 -0.00819 D9 3.13382 0.00000 -0.00002 0.00005 0.00003 3.13385 D10 0.00794 -0.00000 0.00010 -0.00022 -0.00012 0.00782 D11 -3.13008 -0.00000 -0.00005 -0.00006 -0.00012 -3.13020 D12 0.00005 -0.00000 0.00017 -0.00010 0.00007 0.00012 D13 3.12772 -0.00000 -0.00058 0.00003 -0.00055 3.12717 D14 0.00527 -0.00000 -0.00011 -0.00004 -0.00016 0.00511 D15 -3.13691 0.00000 -0.00008 0.00007 -0.00001 -3.13692 D16 -0.00532 0.00000 -0.00018 0.00021 0.00003 -0.00529 D17 3.13287 0.00000 -0.00003 0.00006 0.00003 3.13290 D18 -3.13102 0.00001 0.00068 0.00006 0.00075 -3.13027 D19 0.00717 0.00001 0.00083 -0.00009 0.00074 0.00791 D20 -0.87325 0.00000 -0.00026 -0.00005 -0.00031 -0.87356 D21 -3.02840 -0.00000 -0.00026 -0.00011 -0.00037 -3.02877 D22 1.18420 0.00001 -0.00017 -0.00010 -0.00027 1.18393 D23 2.25102 -0.00000 -0.00119 0.00011 -0.00109 2.24993 D24 0.09587 -0.00001 -0.00120 0.00005 -0.00115 0.09472 D25 -1.97472 0.00000 -0.00111 0.00006 -0.00105 -1.97577 D26 -0.00819 0.00000 -0.00005 0.00013 0.00008 -0.00810 D27 -3.12631 0.00000 -0.00007 0.00006 -0.00001 -3.12633 D28 0.00123 0.00000 0.00002 0.00003 0.00004 0.00128 D29 -3.13988 -0.00000 -0.00002 -0.00005 -0.00007 -3.13994 D30 1.14724 0.00001 -0.00019 -0.00006 -0.00025 1.14699 D31 -1.35715 -0.00001 -0.00025 -0.00000 -0.00026 -1.35740 D32 -2.66553 0.00000 -0.00013 -0.00000 -0.00013 -2.66567 D33 -3.02264 0.00001 -0.00019 -0.00000 -0.00020 -3.02283 D34 0.75616 -0.00000 -0.00025 0.00005 -0.00020 0.75596 D35 -0.55222 0.00000 -0.00013 0.00005 -0.00008 -0.55230 D36 -0.92668 0.00000 -0.00016 -0.00010 -0.00026 -0.92694 D37 2.85212 -0.00001 -0.00023 -0.00004 -0.00027 2.85185 D38 1.54374 -0.00000 -0.00010 -0.00004 -0.00015 1.54359 D39 -0.04029 -0.00001 -0.00034 0.00010 -0.00024 -0.04053 D40 -2.56417 -0.00001 0.00006 -0.00004 0.00002 -2.56415 D41 2.45188 0.00000 -0.00023 0.00005 -0.00018 2.45170 D42 -0.07201 0.00000 0.00018 -0.00009 0.00009 -0.07192 D43 0.09878 0.00001 0.00031 -0.00004 0.00027 0.09904 D44 2.67040 0.00000 0.00017 -0.00002 0.00015 2.67055 D45 -2.35921 0.00001 0.00020 -0.00009 0.00012 -2.35909 D46 0.21241 -0.00000 0.00007 -0.00006 0.00001 0.21241 D47 -2.86202 -0.00001 0.00063 -0.00010 0.00053 -2.86150 D48 0.29376 -0.00001 0.00042 0.00008 0.00050 0.29425 D49 -0.26763 0.00000 0.00023 0.00004 0.00027 -0.26736 D50 2.88815 0.00000 0.00002 0.00022 0.00024 2.88839 D51 2.30841 0.00000 0.00068 -0.00009 0.00059 2.30900 D52 -0.81900 0.00000 0.00047 0.00010 0.00056 -0.81843 D53 0.04938 -0.00000 -0.00084 0.00008 -0.00076 0.04862 D54 3.05207 -0.00000 -0.00068 0.00017 -0.00050 3.05157 D55 -2.50201 -0.00000 -0.00040 -0.00003 -0.00044 -2.50244 D56 0.50068 -0.00000 -0.00024 0.00006 -0.00018 0.50050 D57 1.21324 0.00000 -0.00091 0.00011 -0.00080 1.21244 D58 -2.06726 0.00000 -0.00074 0.00020 -0.00055 -2.06781 D59 -0.20880 -0.00000 -0.00038 -0.00003 -0.00041 -0.20921 D60 -2.56287 -0.00000 -0.00033 0.00002 -0.00031 -2.56319 D61 2.31524 -0.00001 0.00011 -0.00015 -0.00004 2.31520 D62 -0.03883 -0.00001 0.00016 -0.00010 0.00006 -0.03878 D63 3.13440 0.00000 -0.00008 0.00014 0.00006 3.13445 D64 -0.20279 -0.00000 -0.00005 -0.00000 -0.00006 -0.20284 D65 -0.02152 -0.00000 0.00013 -0.00005 0.00008 -0.02144 D66 2.92448 -0.00000 0.00017 -0.00019 -0.00003 2.92445 D67 -2.84254 -0.00001 -0.00014 -0.00023 -0.00037 -2.84291 D68 0.48253 -0.00000 -0.00010 -0.00027 -0.00037 0.48216 D69 0.49065 -0.00001 -0.00015 -0.00011 -0.00025 0.49040 D70 -2.46747 -0.00000 -0.00011 -0.00014 -0.00025 -2.46772 D71 -0.26319 0.00001 0.00016 0.00020 0.00036 -0.26283 D72 2.68193 0.00001 0.00015 0.00023 0.00038 2.68232 D73 2.75516 -0.00001 0.00023 -0.00008 0.00014 2.75531 D74 -0.24255 -0.00001 0.00005 -0.00018 -0.00012 -0.24267 D75 -0.09972 -0.00001 -0.00005 -0.00016 -0.00021 -0.09993 D76 3.01544 -0.00000 -0.00002 -0.00008 -0.00010 3.01534 D77 1.23685 -0.00000 0.00023 -0.00019 0.00004 1.23688 D78 -1.93117 -0.00000 0.00025 -0.00011 0.00014 -1.93103 D79 -2.69537 -0.00000 0.00012 -0.00021 -0.00008 -2.69546 D80 0.41979 -0.00000 0.00015 -0.00012 0.00002 0.41981 D81 0.00625 -0.00001 0.00003 -0.00017 -0.00015 0.00610 D82 -3.13587 -0.00000 0.00006 -0.00009 -0.00003 -3.13590 D83 -3.14093 -0.00000 -0.00017 -0.00004 -0.00021 -3.14114 D84 0.00014 -0.00000 -0.00013 0.00004 -0.00009 0.00004 D85 -3.12306 -0.00001 -0.00109 -0.00027 -0.00136 -3.12441 D86 0.01861 -0.00001 -0.00107 -0.00031 -0.00138 0.01723 D87 0.01909 -0.00001 -0.00113 -0.00035 -0.00148 0.01760 D88 -3.12243 -0.00001 -0.00111 -0.00039 -0.00151 -3.12393 D89 -3.14054 -0.00000 -0.00004 -0.00006 -0.00010 -3.14064 D90 0.00235 -0.00000 -0.00011 -0.00007 -0.00018 0.00216 D91 0.00097 -0.00000 -0.00006 -0.00002 -0.00008 0.00090 D92 -3.13932 -0.00000 -0.00013 -0.00004 -0.00016 -3.13948 D93 3.14099 0.00000 0.00002 0.00006 0.00008 3.14107 D94 -0.00044 0.00000 0.00004 0.00004 0.00008 -0.00036 D95 -0.00053 0.00000 0.00004 0.00002 0.00006 -0.00047 D96 3.14122 0.00000 0.00005 0.00000 0.00006 3.14128 D97 -0.00072 0.00000 0.00003 0.00001 0.00004 -0.00068 D98 -3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 D99 3.13960 0.00000 0.00010 0.00002 0.00012 3.13972 D100 -0.00128 0.00000 0.00007 0.00001 0.00008 -0.00120 D101 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 D102 -3.14109 0.00000 -0.00001 0.00001 -0.00000 -3.14110 D103 3.14088 0.00000 0.00004 0.00002 0.00006 3.14094 D104 -0.00022 0.00000 0.00002 0.00002 0.00004 -0.00018 D105 0.00043 -0.00000 -0.00002 -0.00001 -0.00003 0.00040 D106 -3.14152 -0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D107 3.14153 -0.00000 -0.00000 -0.00001 -0.00001 3.14152 D108 -0.00042 -0.00000 0.00001 -0.00001 -0.00000 -0.00042 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D110 3.14127 0.00000 -0.00001 0.00001 -0.00001 3.14126 D111 -3.14140 -0.00000 -0.00001 -0.00000 -0.00002 -3.14142 D112 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000138 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.005130 0.000006 NO RMS Displacement 0.000947 0.000004 NO Predicted change in Energy=-8.436413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714728 5.283045 7.309109 2 9 0 -1.129480 7.890726 3.770295 3 9 0 3.829301 9.715788 3.935188 4 8 0 3.136204 5.680366 4.876343 5 1 0 3.378501 5.430003 3.958837 6 7 0 5.334937 7.391492 0.973121 7 7 0 4.508072 5.992555 2.526217 8 7 0 5.002210 7.109130 3.113698 9 7 0 2.013258 7.548233 8.470449 10 7 0 -0.435085 9.367675 15.444150 11 6 0 4.727949 6.212444 1.244238 12 6 0 5.485368 7.928867 2.170289 13 6 0 4.930992 7.263913 4.557249 14 6 0 3.525431 6.991659 5.056263 15 6 0 2.378916 8.047026 4.915698 16 6 0 1.040585 7.525695 4.557951 17 6 0 0.086061 8.356456 4.105284 18 6 0 0.280553 9.787631 4.205318 19 6 0 1.556906 10.217948 4.187271 20 6 0 2.589644 9.399160 4.377861 21 6 0 3.031558 7.619839 6.288542 22 6 0 2.281381 6.931680 7.359007 23 6 0 1.074949 5.486957 8.887442 24 6 0 1.326447 6.744994 9.354072 25 6 0 0.940808 7.292719 10.667728 26 6 0 0.260287 6.516453 11.612385 27 6 0 -0.095794 7.044847 12.840248 28 6 0 0.227063 8.370675 13.145836 29 6 0 0.907157 9.156057 12.211369 30 6 0 1.258154 8.617137 10.985513 31 6 0 -0.139418 8.922542 14.417492 32 1 0 4.440429 5.497898 0.486368 33 1 0 5.925702 8.888590 2.396498 34 1 0 0.834371 6.470898 4.677111 35 1 0 -0.576773 10.407472 4.461408 36 1 0 3.637423 8.424613 6.691040 37 1 0 0.559890 4.673972 9.376452 38 1 0 0.003534 5.486625 11.393306 39 1 0 -0.622717 6.435505 13.565187 40 1 0 1.157276 10.183633 12.448597 41 1 0 1.784863 9.219094 10.256038 42 1 0 5.271316 8.263335 4.808626 43 1 0 5.592041 6.530649 5.025907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.235716 0.000000 3 F 5.958521 5.286544 0.000000 4 O 2.845490 4.930019 4.201284 0.000000 5 H 3.743536 5.139318 4.309493 0.981431 0.000000 6 N 7.595802 7.061310 4.055013 4.795573 4.073031 7 N 5.584106 6.077234 4.038365 2.739083 1.909135 8 N 5.634147 6.216079 2.974093 2.937731 2.483981 9 N 2.562988 5.664410 5.344614 4.203276 5.167729 10 N 9.353330 11.787385 12.278532 11.748570 12.726394 11 C 6.835639 6.595989 4.508015 4.001118 3.130858 12 C 6.901129 6.805709 3.008407 4.230491 3.725871 13 C 4.673429 6.143412 2.759053 2.414685 2.476197 14 C 3.357578 4.912252 2.961422 1.379622 1.914341 15 C 3.716068 3.693943 2.418632 2.485179 2.960331 16 C 3.612868 2.337270 3.600178 2.810379 3.196359 17 C 4.728943 1.344121 3.986046 4.130298 4.407463 18 C 5.655234 2.403265 3.559740 5.047241 5.352285 19 C 5.841580 3.578617 2.340832 4.853725 5.127846 20 C 5.128363 4.059112 1.353869 3.791654 4.068425 21 C 2.869880 4.871261 3.250795 2.401418 3.216096 22 C 1.744013 5.043073 4.676521 2.908630 3.875547 23 C 1.715235 6.068179 7.070664 4.513879 5.440657 24 C 2.543606 6.206677 6.667398 4.945575 5.920193 25 C 3.989745 7.226222 7.716330 6.399968 7.377078 26 C 4.706896 8.081983 9.050578 7.371852 8.335492 27 C 6.080742 9.167773 10.091599 8.702379 9.672533 28 C 6.768602 9.485321 9.981056 9.169808 10.147909 29 C 6.299567 8.775003 8.794736 8.417344 9.385910 30 C 4.984032 7.634647 7.584518 7.033751 8.001742 31 C 8.198347 10.742796 11.236488 10.595986 11.573981 32 H 7.350198 6.894468 5.482558 4.583249 3.631851 33 H 7.407159 7.256627 2.728868 4.921750 4.570663 34 H 3.018847 2.587457 4.477652 2.441939 2.841122 35 H 6.294452 2.667795 4.490971 6.025271 6.377457 36 H 3.734731 5.615973 3.049372 3.327948 4.061977 37 H 2.445102 6.680604 8.106559 5.282159 6.153592 38 H 4.432865 8.073024 9.388601 7.233392 8.164860 39 H 6.777191 9.915361 11.104846 9.497144 10.454795 40 H 7.123261 9.262807 8.935140 9.029651 9.980324 41 H 4.917498 7.233451 6.661800 6.579501 7.520082 42 H 5.271041 6.495164 2.225291 3.351868 3.511789 43 H 4.669377 6.971743 3.800267 2.603168 2.692549 6 7 8 9 10 6 N 0.000000 7 N 2.247851 0.000000 8 N 2.184606 1.355008 0.000000 9 N 8.201710 6.631600 6.149913 0.000000 10 N 15.703793 14.237248 13.664013 7.611652 0.000000 11 C 1.353548 1.319154 2.091446 7.834029 15.435346 12 C 1.320837 2.197975 1.339936 7.203641 14.605386 13 C 3.609074 2.433167 1.453571 4.889494 12.318490 14 C 4.483996 2.892218 2.442997 3.775329 11.368348 15 C 4.971086 3.803127 3.317910 3.608152 10.977751 16 C 5.595576 4.301387 4.237201 4.031655 11.139112 17 C 6.188077 5.256963 5.167939 4.839626 11.395790 18 C 6.460292 5.924010 5.537152 5.119426 11.269421 19 C 5.709039 5.415019 4.763132 5.067667 11.463346 20 C 4.812444 4.325958 3.558486 4.528513 11.472259 21 C 5.797533 4.356975 3.771462 2.408897 9.944732 22 C 7.093319 5.403330 5.045499 1.298973 8.870332 23 C 9.187558 7.246182 7.168749 2.302860 7.767276 24 C 9.312695 7.570239 7.251628 1.377567 6.860794 25 C 10.644413 8.983318 8.578582 2.458347 5.386346 26 C 11.819970 10.043734 9.750118 3.742892 4.826534 27 C 13.055332 11.343815 10.981783 4.878180 3.505846 28 C 13.237226 11.694392 11.182009 5.072095 2.591273 29 C 12.207257 10.806318 10.184645 4.219365 3.506746 30 C 10.879814 9.434516 8.846328 2.835187 4.828023 31 C 14.596704 13.099099 12.549923 6.472253 1.157406 32 H 2.150064 2.100058 3.132815 8.593054 16.201267 33 H 2.148560 3.226999 2.129246 7.348241 14.523441 34 H 5.901027 4.283834 4.496942 4.115804 11.221941 35 H 7.497506 7.006576 6.619700 5.563804 11.032763 36 H 6.053386 4.900886 4.048520 2.563640 9.700083 37 H 10.040017 8.015767 8.055203 3.345817 7.735488 38 H 11.858863 9.958519 9.806692 4.102720 5.627102 39 H 13.963082 12.181136 11.888112 5.843191 3.487596 40 H 12.527388 11.280363 10.553503 4.848062 3.489231 41 H 10.105231 8.807756 8.112725 2.456068 5.645063 42 H 3.933859 3.308833 2.068185 4.953309 12.120105 43 H 4.151172 2.777226 2.083047 5.070309 12.365870 11 12 13 14 15 11 C 0.000000 12 C 2.092214 0.000000 13 C 3.481789 2.539109 0.000000 14 C 4.072440 3.612279 1.516160 0.000000 15 C 4.728982 4.147442 2.693482 1.564626 0.000000 16 C 5.128545 5.061578 3.899205 2.589974 1.480169 17 C 5.859138 5.751483 4.987112 3.820510 2.451469 18 C 6.428786 5.889520 5.302792 4.367013 2.817352 19 C 5.895848 4.974025 4.499741 3.878038 2.432942 20 C 4.954503 3.926875 3.173858 2.670578 1.470354 21 C 5.504862 4.803820 2.594592 1.468683 1.578965 22 C 6.625210 6.179216 3.870487 2.617993 2.687614 23 C 8.502313 8.398504 6.064423 4.790295 4.901942 24 C 8.810406 8.384803 6.022586 4.833998 4.743643 25 C 10.213305 9.657338 7.297970 6.185423 5.976871 26 C 11.293844 10.883454 8.494065 7.339600 7.188662 27 C 12.586852 12.073892 9.691472 8.585250 8.362239 28 C 12.905967 12.178160 9.854730 8.844326 8.512954 29 C 11.980871 11.103571 8.851950 7.920576 7.524815 30 C 10.616708 9.800573 7.526190 6.552765 6.198693 31 C 14.302815 13.513681 11.210910 10.236798 9.868770 32 H 1.080560 3.136415 4.464474 4.894127 5.510613 33 H 3.150250 1.079877 2.880602 4.053886 4.431059 34 H 5.197246 5.481022 4.174392 2.767084 2.219623 35 H 7.489227 6.938462 6.342446 5.371192 3.809748 36 H 5.979180 4.908957 2.752019 2.176786 2.208677 37 H 9.266743 9.315764 7.002788 5.729759 5.880874 38 H 11.218311 11.003595 8.612217 7.404526 7.359178 39 H 13.434477 13.014705 10.614749 9.482522 9.296261 40 H 12.411999 11.378048 9.221664 8.393060 7.924775 41 H 9.945564 8.985420 6.796842 5.918505 5.499625 42 H 4.148043 2.668053 1.085291 2.174075 2.902453 43 H 3.892163 3.181344 1.092841 2.117623 3.554675 16 17 18 19 20 16 C 0.000000 17 C 1.343945 0.000000 18 C 2.412127 1.447790 0.000000 19 C 2.766264 2.373870 1.347062 0.000000 20 C 2.437599 2.725704 2.347890 1.331648 0.000000 21 C 2.639656 3.739676 4.075191 3.652412 2.648013 22 C 3.120632 4.175659 4.701651 4.624320 3.882102 23 C 4.785616 5.664005 6.406961 6.686267 6.159218 24 C 4.867647 5.628956 6.071343 6.229796 5.779528 25 C 6.115031 6.702820 6.958683 7.136727 6.835070 26 C 7.168854 7.731270 8.097263 8.397298 8.128607 27 C 8.373709 8.834759 9.067884 9.363439 9.185116 28 C 8.667616 9.041662 9.052264 9.243202 9.138761 29 C 7.826282 8.186707 8.055332 8.120095 8.015841 30 C 6.523200 6.984218 6.949591 6.990561 6.785683 31 C 10.027668 10.330194 10.257351 10.450503 10.414852 32 H 5.678793 6.342589 7.038250 6.655093 5.812828 33 H 5.513051 6.107743 5.995650 4.905144 3.913535 34 H 1.081351 2.107673 3.395589 3.847387 3.427135 35 H 3.306026 2.184683 1.088481 2.159550 3.324134 36 H 3.478748 4.393513 4.393770 3.716647 2.719997 37 H 5.619728 6.447512 7.277923 7.658806 7.171696 38 H 7.208007 7.833135 8.381084 8.759299 8.438742 39 H 9.224174 9.678955 9.982976 10.344223 10.173961 40 H 8.327097 8.607958 8.299224 8.271058 8.234310 41 H 5.990805 6.439087 6.260783 6.154642 5.935745 42 H 4.301865 5.233568 5.253112 4.243046 2.943980 43 H 4.682397 5.873409 6.284362 5.530081 4.202702 21 22 23 24 25 21 C 0.000000 22 C 1.477236 0.000000 23 C 3.889960 2.424627 0.000000 24 C 3.615278 2.219693 1.365156 0.000000 25 C 4.863694 3.588192 2.539328 1.474589 0.000000 26 C 6.102517 4.727416 3.024706 2.507769 1.399313 27 C 7.282568 5.975597 4.407077 3.777049 2.419881 28 C 7.446572 6.307005 5.212356 4.269538 2.795074 29 C 6.477108 5.511965 4.953679 3.762070 2.419915 30 C 5.118702 4.127869 3.772730 2.484186 1.398491 31 C 8.822242 7.723083 6.622641 5.703393 4.228940 32 H 6.336621 7.345093 9.050117 9.480945 10.914615 33 H 5.013362 6.460423 8.788246 8.611387 9.788218 34 H 2.957094 3.082000 4.330463 4.710758 6.047662 35 H 4.912165 5.352219 6.821248 6.401106 7.107963 36 H 1.084776 2.124590 4.474403 3.905569 4.936291 37 H 4.931781 3.482938 1.079519 2.208448 2.944542 38 H 6.306992 4.853075 2.725304 2.737164 2.160306 39 H 8.228362 6.869981 5.065877 4.650646 3.402160 40 H 6.930531 6.143512 5.894689 4.629140 3.402313 41 H 4.455659 3.724457 4.038053 2.672987 2.143090 42 H 2.760571 4.149394 6.477231 6.207128 7.350135 43 H 3.055593 4.069969 6.033645 6.080645 7.351521 26 27 28 29 30 26 C 0.000000 27 C 1.383344 0.000000 28 C 2.406391 1.398371 0.000000 29 C 2.782937 2.420456 1.397348 0.000000 30 C 2.408647 2.783040 2.406426 1.384325 0.000000 31 C 3.717211 2.452619 1.433867 2.452922 3.718193 32 H 11.928927 13.250989 13.647982 12.780524 11.405638 33 H 11.075041 12.195479 12.177478 11.026741 9.779104 34 H 6.959144 8.235984 8.700418 7.998777 6.676966 35 H 8.183958 9.041213 8.956225 7.989367 7.009722 36 H 6.266240 7.324849 7.300538 6.201886 4.913297 37 H 2.912713 4.248394 5.290051 5.314738 4.315692 38 H 1.083726 2.128747 3.382170 3.866587 3.397127 39 H 2.144687 1.083736 2.154731 3.402167 3.866770 40 H 3.866788 3.402286 2.153660 1.083858 2.145856 41 H 3.386485 3.865535 3.390794 2.144215 1.082547 42 H 8.628624 9.736403 9.745003 8.639644 7.374591 43 H 8.474048 9.678831 9.904641 8.970605 7.658519 31 32 33 34 35 31 C 0.000000 32 H 15.059196 0.000000 33 H 13.464439 4.165505 0.000000 34 H 10.091276 5.613618 6.080138 0.000000 35 H 10.075708 8.067043 6.989494 4.187418 0.000000 36 H 8.614553 6.907129 4.888209 3.966108 5.163568 37 H 6.629590 9.735041 9.760876 5.038659 7.636929 38 H 4.579483 11.774865 11.295485 6.838594 8.520722 39 H 2.673080 14.055962 13.177216 9.006790 9.932644 40 H 2.673632 13.260095 11.200880 8.618855 8.176320 41 H 4.594398 10.786370 8.889778 6.291300 6.369247 42 H 11.047213 5.198070 2.576339 4.787130 6.238432 43 H 11.259335 4.795852 3.547535 4.770812 7.307713 36 37 38 39 40 36 H 0.000000 37 H 5.545264 0.000000 38 H 6.629346 2.244468 0.000000 39 H 8.328220 4.695430 2.451455 0.000000 40 H 6.511125 6.336506 4.950418 4.296930 0.000000 41 H 4.095411 4.788775 4.289270 4.949270 2.476190 42 H 2.497819 7.479713 8.877931 10.712514 8.887184 43 H 3.190658 6.906303 8.536109 10.561797 9.386573 41 42 43 41 H 0.000000 42 H 6.537824 0.000000 43 H 7.005470 1.775465 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197322 0.0637408 0.0615944 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0504212207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000638 -0.000430 0.000285 Rot= 1.000000 0.000007 -0.000005 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2819. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2577 1359. Error on total polarization charges = 0.00917 SCF Done: E(RCAM-B3LYP) = -1754.11689351 A.U. after 7 cycles NFock= 7 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 0.000006679 0.000014959 -0.000006205 2 9 0.000014103 0.000015947 0.000002318 3 9 0.000008988 0.000006632 -0.000009939 4 8 -0.000006575 0.000021253 0.000039570 5 1 0.000012126 -0.000005938 -0.000022931 6 7 0.000013966 -0.000015260 0.000041043 7 7 -0.000008336 -0.000024752 0.000008936 8 7 0.000010315 -0.000014318 0.000018516 9 7 0.000002647 -0.000001201 -0.000003703 10 7 0.000002014 -0.000005571 -0.000011655 11 6 -0.000000457 0.000039182 -0.000014470 12 6 -0.000012453 0.000019524 -0.000050369 13 6 0.000012707 0.000001351 0.000002175 14 6 -0.000019209 -0.000033973 -0.000009338 15 6 0.000012755 0.000021848 -0.000018273 16 6 0.000000095 -0.000019720 -0.000000578 17 6 -0.000016527 0.000000328 0.000006063 18 6 0.000003671 -0.000002515 -0.000010095 19 6 -0.000001201 0.000010200 0.000015245 20 6 -0.000012357 -0.000015596 0.000010593 21 6 0.000000204 0.000004368 -0.000001136 22 6 -0.000001197 -0.000002366 -0.000000259 23 6 -0.000007890 -0.000013179 0.000008274 24 6 0.000000316 0.000001451 -0.000005623 25 6 -0.000002712 -0.000011220 -0.000000751 26 6 -0.000009799 0.000002138 0.000013488 27 6 0.000004117 -0.000011940 -0.000018918 28 6 0.000001006 0.000010287 0.000001270 29 6 -0.000000377 -0.000017727 -0.000013003 30 6 0.000008193 0.000024497 0.000011596 31 6 -0.000003157 0.000005498 0.000014078 32 1 0.000000049 -0.000001836 0.000004607 33 1 0.000003527 -0.000002739 -0.000003101 34 1 0.000000957 0.000005285 0.000000403 35 1 -0.000003836 -0.000000228 -0.000005328 36 1 -0.000001644 -0.000004186 0.000003886 37 1 -0.000000471 0.000002162 0.000003090 38 1 -0.000003444 0.000000734 -0.000003238 39 1 -0.000003150 -0.000000203 0.000002015 40 1 0.000000885 0.000004036 0.000001823 41 1 -0.000001818 -0.000003529 0.000000636 42 1 0.000002618 -0.000003286 -0.000001737 43 1 -0.000005328 -0.000000394 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050369 RMS 0.000012435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035918 RMS 0.000006286 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.05D-07 DEPred=-8.44D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.51D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00436 0.00865 0.01080 0.01187 Eigenvalues --- 0.01449 0.01501 0.01560 0.01716 0.01799 Eigenvalues --- 0.01804 0.01856 0.01965 0.02064 0.02112 Eigenvalues --- 0.02118 0.02141 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02344 Eigenvalues --- 0.02394 0.02449 0.02507 0.02530 0.02535 Eigenvalues --- 0.02617 0.02735 0.03021 0.03496 0.03904 Eigenvalues --- 0.04665 0.05489 0.05638 0.05882 0.06572 Eigenvalues --- 0.08487 0.08978 0.09257 0.11124 0.12734 Eigenvalues --- 0.13101 0.15819 0.15859 0.15956 0.15992 Eigenvalues --- 0.16000 0.16001 0.16007 0.16072 0.16126 Eigenvalues --- 0.16784 0.17764 0.17909 0.20436 0.21084 Eigenvalues --- 0.22037 0.22725 0.22945 0.23145 0.23394 Eigenvalues --- 0.23909 0.24203 0.24211 0.24684 0.24877 Eigenvalues --- 0.24995 0.25034 0.25853 0.25946 0.27448 Eigenvalues --- 0.29504 0.30167 0.31063 0.31345 0.32758 Eigenvalues --- 0.33242 0.33398 0.34473 0.34953 0.35003 Eigenvalues --- 0.35230 0.35284 0.35376 0.35457 0.35474 Eigenvalues --- 0.35475 0.35528 0.35664 0.35770 0.35833 Eigenvalues --- 0.35961 0.36065 0.36318 0.40360 0.42012 Eigenvalues --- 0.42193 0.42759 0.44879 0.46014 0.46462 Eigenvalues --- 0.47012 0.47890 0.48131 0.49374 0.49706 Eigenvalues --- 0.50435 0.51433 0.52271 0.52511 0.54528 Eigenvalues --- 0.55629 0.56349 0.57649 0.59415 0.61664 Eigenvalues --- 0.65006 0.65496 1.39041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.07861307D-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: 1.52438 -0.39298 -0.17882 0.04742 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084996 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29571 -0.00001 -0.00004 -0.00001 -0.00005 3.29566 R2 3.24133 0.00001 0.00001 0.00001 0.00002 3.24134 R3 2.54002 -0.00002 0.00008 -0.00004 0.00003 2.54005 R4 2.55844 0.00001 -0.00006 0.00003 -0.00002 2.55842 R5 1.85464 0.00003 0.00002 0.00002 0.00004 1.85468 R6 2.60711 -0.00002 -0.00005 -0.00002 -0.00007 2.60704 R7 2.55783 -0.00002 -0.00003 -0.00001 -0.00004 2.55779 R8 2.49602 -0.00004 0.00004 -0.00005 -0.00001 2.49601 R9 2.56059 0.00001 -0.00002 0.00003 0.00001 2.56060 R10 2.49284 0.00001 0.00002 -0.00000 0.00002 2.49286 R11 2.53211 0.00003 -0.00002 0.00004 0.00001 2.53213 R12 2.74685 -0.00000 0.00002 -0.00003 -0.00001 2.74684 R13 2.45470 -0.00000 0.00001 -0.00001 0.00000 2.45470 R14 2.60323 0.00000 -0.00003 0.00001 -0.00002 2.60321 R15 2.18718 -0.00001 -0.00006 0.00002 -0.00005 2.18713 R16 2.04196 -0.00000 0.00000 -0.00000 0.00000 2.04196 R17 2.04067 -0.00000 -0.00001 0.00000 -0.00000 2.04067 R18 2.86513 0.00001 -0.00004 0.00002 -0.00002 2.86511 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00001 2.05090 R20 2.06517 -0.00000 0.00001 -0.00001 0.00001 2.06518 R21 2.95671 0.00001 0.00021 -0.00001 0.00021 2.95692 R22 2.77541 -0.00001 0.00000 -0.00003 -0.00002 2.77539 R23 2.79711 0.00001 -0.00003 0.00002 -0.00001 2.79710 R24 2.77857 -0.00000 -0.00001 -0.00001 -0.00002 2.77855 R25 2.98381 0.00000 -0.00008 0.00003 -0.00004 2.98377 R26 2.53969 0.00001 0.00000 0.00001 0.00001 2.53970 R27 2.04346 -0.00000 -0.00000 -0.00001 -0.00001 2.04345 R28 2.73593 -0.00001 -0.00009 0.00002 -0.00007 2.73586 R29 2.54558 -0.00000 0.00005 -0.00002 0.00003 2.54561 R30 2.05693 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51645 0.00001 0.00006 -0.00001 0.00005 2.51650 R32 2.79157 -0.00000 0.00000 -0.00001 -0.00000 2.79157 R33 2.04993 -0.00000 0.00001 -0.00001 0.00000 2.04993 R34 2.57977 0.00000 0.00001 0.00000 0.00001 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00001 -0.00000 0.00000 2.78657 R37 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64277 0.00001 -0.00002 0.00002 -0.00000 2.64276 R39 2.61414 -0.00001 -0.00000 -0.00001 -0.00001 2.61413 R40 2.04795 0.00000 0.00001 -0.00000 0.00000 2.04795 R41 2.64254 0.00001 -0.00001 0.00001 0.00000 2.64254 R42 2.04796 0.00000 0.00001 0.00000 0.00001 2.04797 R43 2.64060 -0.00000 -0.00001 -0.00000 -0.00001 2.64059 R44 2.70962 0.00000 0.00002 -0.00000 0.00001 2.70963 R45 2.61600 -0.00001 0.00001 -0.00001 -0.00000 2.61599 R46 2.04819 0.00000 0.00000 0.00001 0.00001 2.04820 R47 2.04572 -0.00000 0.00001 -0.00001 -0.00000 2.04572 A1 1.55328 0.00001 -0.00001 0.00001 0.00000 1.55328 A2 1.86997 -0.00001 0.00009 -0.00006 0.00003 1.87000 A3 1.79663 0.00001 -0.00004 0.00005 0.00001 1.79664 A4 1.79589 -0.00002 -0.00002 -0.00001 -0.00004 1.79586 A5 1.90748 -0.00000 0.00001 0.00001 0.00002 1.90750 A6 2.09492 -0.00000 0.00001 -0.00003 -0.00002 2.09489 A7 2.28067 0.00000 -0.00002 0.00002 -0.00000 2.28067 A8 1.95518 -0.00000 -0.00000 -0.00001 -0.00001 1.95517 A9 1.99830 0.00001 0.00003 -0.00001 0.00002 1.99832 A10 2.15899 -0.00000 -0.00004 0.00004 -0.00000 2.15899 A11 2.12589 -0.00001 0.00001 -0.00003 -0.00002 2.12587 A12 1.92643 -0.00000 0.00002 -0.00004 -0.00002 1.92641 A13 2.21165 -0.00000 -0.00008 0.00003 -0.00004 2.21161 A14 2.14510 0.00001 0.00006 0.00001 0.00007 2.14517 A15 1.93174 -0.00000 0.00006 -0.00007 -0.00001 1.93173 A16 1.88885 -0.00000 -0.00001 0.00002 0.00001 1.88886 A17 1.90160 0.00000 -0.00003 0.00001 -0.00002 1.90158 A18 1.96041 0.00000 0.00001 0.00003 0.00004 1.96045 A19 1.87458 -0.00000 0.00001 -0.00002 -0.00001 1.87457 A20 1.90591 -0.00000 -0.00003 0.00002 -0.00001 1.90590 A21 1.97066 0.00000 0.00004 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2.13707 -0.00000 -0.00009 0.00001 -0.00007 2.13700 A41 2.05544 0.00001 -0.00001 0.00001 0.00000 2.05544 A42 2.11708 -0.00001 -0.00004 -0.00002 -0.00006 2.11702 A43 2.10207 0.00000 0.00007 -0.00000 0.00006 2.10214 A44 2.18893 -0.00001 0.00003 -0.00007 -0.00004 2.18890 A45 2.02731 0.00001 -0.00005 0.00004 -0.00002 2.02729 A46 2.14859 -0.00000 0.00002 0.00003 0.00005 2.14864 A47 1.93130 0.00000 -0.00006 0.00004 -0.00002 1.93128 A48 1.93944 0.00000 -0.00001 -0.00001 -0.00002 1.93943 A49 1.98898 0.00000 0.00002 -0.00000 0.00002 1.98900 A50 2.19522 -0.00001 0.00001 -0.00002 -0.00001 2.19521 A51 2.09871 0.00001 -0.00003 0.00002 -0.00000 2.09871 A52 1.93411 -0.00001 0.00001 -0.00002 -0.00002 1.93409 A53 2.10049 0.00001 -0.00006 0.00004 -0.00002 2.10047 A54 2.24858 0.00000 0.00005 -0.00002 0.00003 2.24861 A55 1.99317 0.00000 -0.00001 0.00001 0.00001 1.99318 A56 2.07743 0.00000 -0.00000 -0.00000 -0.00001 2.07743 A57 2.21258 -0.00001 0.00001 -0.00001 0.00000 2.21258 A58 2.12062 -0.00000 0.00000 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-0.00015 0.00016 0.00001 -0.92693 D37 2.85185 -0.00000 -0.00014 0.00000 -0.00014 2.85172 D38 1.54359 -0.00000 -0.00006 -0.00002 -0.00008 1.54351 D39 -0.04053 -0.00000 -0.00016 -0.00001 -0.00017 -0.04069 D40 -2.56415 -0.00001 0.00004 -0.00015 -0.00012 -2.56426 D41 2.45170 0.00000 -0.00013 0.00012 -0.00001 2.45169 D42 -0.07192 -0.00000 0.00007 -0.00003 0.00004 -0.07188 D43 0.09904 0.00000 0.00018 -0.00006 0.00012 0.09916 D44 2.67055 -0.00000 0.00011 -0.00014 -0.00003 2.67052 D45 -2.35909 0.00001 0.00008 0.00010 0.00018 -2.35891 D46 0.21241 0.00000 0.00001 0.00002 0.00003 0.21244 D47 -2.86150 -0.00001 0.00038 -0.00019 0.00019 -2.86130 D48 0.29425 -0.00001 0.00035 -0.00017 0.00018 0.29444 D49 -0.26736 0.00000 0.00019 -0.00004 0.00015 -0.26721 D50 2.88839 0.00000 0.00015 -0.00001 0.00014 2.88853 D51 2.30900 0.00000 0.00043 -0.00017 0.00026 2.30926 D52 -0.81843 0.00000 0.00039 -0.00015 0.00025 -0.81819 D53 0.04862 0.00000 -0.00054 0.00029 -0.00024 0.04838 D54 3.05157 0.00000 -0.00038 0.00020 -0.00018 3.05139 D55 -2.50244 0.00000 -0.00030 0.00015 -0.00016 -2.50260 D56 0.50050 -0.00000 -0.00015 0.00005 -0.00009 0.50041 D57 1.21244 0.00000 -0.00057 0.00029 -0.00028 1.21216 D58 -2.06781 0.00000 -0.00041 0.00020 -0.00022 -2.06802 D59 -0.20921 0.00000 -0.00028 0.00015 -0.00013 -0.20934 D60 -2.56319 -0.00000 -0.00021 0.00008 -0.00013 -2.56332 D61 2.31520 -0.00000 -0.00001 0.00000 -0.00000 2.31519 D62 -0.03878 -0.00000 0.00006 -0.00006 -0.00001 -0.03879 D63 3.13445 -0.00000 0.00002 -0.00005 -0.00003 3.13442 D64 -0.20284 -0.00000 -0.00004 0.00004 -0.00000 -0.20284 D65 -0.02144 -0.00000 0.00006 -0.00008 -0.00002 -0.02146 D66 2.92445 -0.00000 -0.00001 0.00002 0.00001 2.92446 D67 -2.84291 -0.00000 -0.00023 0.00005 -0.00018 -2.84309 D68 0.48216 -0.00000 -0.00022 -0.00001 -0.00023 0.48193 D69 0.49040 -0.00000 -0.00016 -0.00005 -0.00021 0.49019 D70 -2.46772 -0.00000 -0.00015 -0.00011 -0.00026 -2.46798 D71 -0.26283 0.00001 0.00021 0.00007 0.00028 -0.26255 D72 2.68232 0.00001 0.00022 0.00012 0.00034 2.68265 D73 2.75531 -0.00000 0.00012 -0.00017 -0.00005 2.75526 D74 -0.24267 -0.00000 -0.00005 -0.00008 -0.00012 -0.24279 D75 -0.09993 -0.00000 -0.00010 -0.00015 -0.00025 -0.10018 D76 3.01534 -0.00000 -0.00004 -0.00024 -0.00028 3.01506 D77 1.23688 -0.00000 0.00007 -0.00017 -0.00011 1.23678 D78 -1.93103 -0.00000 0.00013 -0.00026 -0.00014 -1.93117 D79 -2.69546 -0.00000 -0.00002 -0.00009 -0.00010 -2.69556 D80 0.41981 -0.00000 0.00004 -0.00018 -0.00014 0.41968 D81 0.00610 0.00000 -0.00008 0.00014 0.00006 0.00616 D82 -3.13590 0.00000 -0.00001 0.00012 0.00011 -3.13579 D83 -3.14114 -0.00000 -0.00014 -0.00001 -0.00014 -3.14128 D84 0.00004 -0.00000 -0.00006 -0.00003 -0.00010 -0.00005 D85 -3.12441 -0.00001 -0.00088 -0.00031 -0.00119 -3.12560 D86 0.01723 -0.00001 -0.00089 -0.00030 -0.00119 0.01604 D87 0.01760 -0.00001 -0.00095 -0.00029 -0.00124 0.01636 D88 -3.12393 -0.00001 -0.00096 -0.00028 -0.00124 -3.12518 D89 -3.14064 -0.00000 -0.00006 -0.00002 -0.00008 -3.14072 D90 0.00216 -0.00000 -0.00011 -0.00004 -0.00015 0.00201 D91 0.00090 -0.00000 -0.00005 -0.00003 -0.00007 0.00082 D92 -3.13948 -0.00000 -0.00010 -0.00005 -0.00015 -3.13963 D93 3.14107 0.00000 0.00005 0.00001 0.00006 3.14113 D94 -0.00036 0.00000 0.00005 0.00001 0.00006 -0.00030 D95 -0.00047 0.00000 0.00004 0.00002 0.00006 -0.00041 D96 3.14128 0.00000 0.00004 0.00002 0.00006 3.14134 D97 -0.00068 0.00000 0.00003 0.00001 0.00004 -0.00064 D98 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D99 3.13972 0.00000 0.00008 0.00003 0.00011 3.13983 D100 -0.00120 0.00000 0.00005 0.00002 0.00007 -0.00112 D101 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 D102 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D103 3.14094 0.00000 0.00004 0.00002 0.00006 3.14100 D104 -0.00018 0.00000 0.00002 0.00002 0.00004 -0.00014 D105 0.00040 -0.00000 -0.00002 -0.00001 -0.00003 0.00036 D106 -3.14154 -0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D107 3.14152 -0.00000 -0.00001 -0.00001 -0.00002 3.14150 D108 -0.00042 -0.00000 0.00000 -0.00001 -0.00001 -0.00042 D109 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D110 3.14126 0.00000 -0.00000 -0.00000 -0.00001 3.14126 D111 -3.14142 -0.00000 -0.00001 -0.00000 -0.00001 -3.14143 D112 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004728 0.000006 NO RMS Displacement 0.000850 0.000004 NO Predicted change in Energy=-3.986353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714795 5.283191 7.309084 2 9 0 -1.129487 7.889969 3.769541 3 9 0 3.828858 9.716182 3.935390 4 8 0 3.136368 5.680525 4.876560 5 1 0 3.379126 5.429898 3.959224 6 7 0 5.334810 7.391472 0.973325 7 7 0 4.508607 5.992385 2.526649 8 7 0 5.002426 7.109200 3.113952 9 7 0 2.013186 7.548377 8.470442 10 7 0 -0.434425 9.367325 15.444518 11 6 0 4.728225 6.212281 1.244613 12 6 0 5.484958 7.929142 2.170389 13 6 0 4.930975 7.264248 4.557458 14 6 0 3.525388 6.991867 5.056304 15 6 0 2.378641 8.047125 4.915596 16 6 0 1.040482 7.525465 4.557707 17 6 0 0.085911 8.355997 4.104700 18 6 0 0.280052 9.787203 4.204451 19 6 0 1.556312 10.217867 4.186811 20 6 0 2.589169 9.399264 4.377723 21 6 0 3.031303 7.620100 6.288456 22 6 0 2.281265 6.931862 7.358968 23 6 0 1.074964 5.487058 8.887413 24 6 0 1.326436 6.745098 9.354061 25 6 0 0.940872 7.292766 10.667764 26 6 0 0.259169 6.516887 11.611889 27 6 0 -0.096743 7.045195 12.839830 28 6 0 0.227432 8.370560 13.146038 29 6 0 0.908654 9.155559 12.212079 30 6 0 1.259496 8.616734 10.986138 31 6 0 -0.138873 8.922344 14.417789 32 1 0 4.440977 5.497510 0.486852 33 1 0 5.924948 8.889070 2.396390 34 1 0 0.834419 6.470661 4.677018 35 1 0 -0.577529 10.406919 4.459998 36 1 0 3.637027 8.425000 6.690921 37 1 0 0.560059 4.673988 9.376444 38 1 0 0.001291 5.487449 11.392286 39 1 0 -0.624593 6.436162 13.564361 40 1 0 1.159778 10.182785 12.449778 41 1 0 1.787072 9.218404 10.257054 42 1 0 5.271145 8.263753 4.808700 43 1 0 5.592055 6.531149 5.026338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.235800 0.000000 3 F 5.958396 5.286563 0.000000 4 O 2.845333 4.929976 4.201413 0.000000 5 H 3.743405 5.139603 4.309879 0.981453 0.000000 6 N 7.595472 7.060769 4.055367 4.795386 4.072845 7 N 5.583908 6.077311 4.038969 2.739047 1.909029 8 N 5.634001 6.216089 2.974622 2.937699 2.483877 9 N 2.562978 5.664940 5.344412 4.203141 5.167672 10 N 9.353319 11.788587 12.278327 11.748395 12.726290 11 C 6.835333 6.595657 4.508488 4.000976 3.130704 12 C 6.900824 6.805123 3.008556 4.230308 3.725678 13 C 4.673313 6.143415 2.759277 2.414667 2.476077 14 C 3.357505 4.912251 2.961492 1.379588 1.914347 15 C 3.716020 3.693929 2.418612 2.485250 2.960657 16 C 3.612833 2.337271 3.600217 2.810375 3.196691 17 C 4.729003 1.344138 3.986028 4.130279 4.407775 18 C 5.655384 2.403216 3.559700 5.047284 5.352616 19 C 5.841638 3.578651 2.340805 4.853844 5.128264 20 C 5.128300 4.059096 1.353856 3.791739 4.068788 21 C 2.869846 4.871338 3.250627 2.401341 3.216098 22 C 1.743987 5.043331 4.676363 2.908503 3.875493 23 C 1.715246 6.068460 7.070499 4.513730 5.440540 24 C 2.543605 6.207186 6.667193 4.945421 5.920097 25 C 3.989747 7.226930 7.716105 6.399810 7.376982 26 C 4.706908 8.081840 9.050238 7.371732 8.335404 27 C 6.080746 9.167897 10.091262 8.702241 9.672435 28 C 6.768613 9.486353 9.980832 9.169649 10.147818 29 C 6.299560 8.776799 8.794627 8.417149 9.385808 30 C 4.984027 7.636406 7.584421 7.033556 8.001641 31 C 8.198365 10.743942 11.236269 10.595831 11.573896 32 H 7.349888 6.894199 5.483092 4.583126 3.631731 33 H 7.406910 7.255950 2.728778 4.921603 4.570507 34 H 3.018761 2.587446 4.477732 2.441947 2.841470 35 H 6.294810 2.667663 4.490944 6.025393 6.377823 36 H 3.734711 5.616082 3.049082 3.327868 4.061935 37 H 2.445101 6.680903 8.106407 5.281992 6.153439 38 H 4.432872 8.071989 9.388171 7.233303 8.164771 39 H 6.777209 9.914987 11.104451 9.497036 10.454711 40 H 7.123258 9.265218 8.935128 9.029445 9.980228 41 H 4.917484 7.235944 6.661839 6.579278 7.519978 42 H 5.270986 6.495203 2.225401 3.351856 3.511706 43 H 4.669205 6.971733 3.800456 2.603150 2.692312 6 7 8 9 10 6 N 0.000000 7 N 2.247859 0.000000 8 N 2.184591 1.355012 0.000000 9 N 8.201498 6.631509 6.149831 0.000000 10 N 15.703614 14.237104 13.663870 7.611643 0.000000 11 C 1.353526 1.319167 2.091429 7.833849 15.435172 12 C 1.320832 2.198001 1.339944 7.203391 14.605134 13 C 3.609055 2.433149 1.453566 4.889343 12.318219 14 C 4.483794 2.892203 2.442978 3.775288 11.368285 15 C 4.970947 3.803390 3.318113 3.608217 10.977908 16 C 5.595266 4.301561 4.237300 4.031894 11.139589 17 C 6.187629 5.257104 5.167998 4.840076 11.396710 18 C 6.459898 5.924216 5.537301 5.120037 11.270576 19 C 5.708945 5.415430 4.763459 5.067978 11.463962 20 C 4.812453 4.326377 3.558837 4.528563 11.472449 21 C 5.797330 4.356958 3.771449 2.408893 9.944723 22 C 7.093082 5.403237 5.045426 1.298974 8.870320 23 C 9.187267 7.246005 7.168624 2.302860 7.767262 24 C 9.312443 7.570096 7.251513 1.377558 6.860785 25 C 10.644181 8.983178 8.578462 2.458337 5.386336 26 C 11.819733 10.043626 9.750091 3.742891 4.826501 27 C 13.055099 11.343693 10.981727 4.878170 3.505812 28 C 13.237026 11.694255 11.181876 5.072090 2.591255 29 C 12.207066 10.806150 10.184423 4.219345 3.506760 30 C 10.879608 9.434346 8.846100 2.835165 4.828034 31 C 14.596519 13.098967 12.549788 6.472254 1.157382 32 H 2.150043 2.100059 3.132798 8.592900 16.201135 33 H 2.148530 3.227037 2.129290 7.348023 14.523222 34 H 5.900742 4.283981 4.497021 4.115948 11.222285 35 H 7.497036 7.006763 6.619870 5.564775 11.034533 36 H 6.053227 4.900860 4.048500 2.563596 9.700008 37 H 10.039690 8.015541 8.055042 3.345823 7.735498 38 H 11.858604 9.958433 9.806745 4.102721 5.627066 39 H 13.962854 12.181041 11.888119 5.843193 3.487531 40 H 12.527222 11.280186 10.553223 4.848044 3.489258 41 H 10.105036 8.807560 8.112407 2.456033 5.645087 42 H 3.933832 3.308827 2.068182 4.953222 12.119901 43 H 4.151294 2.777152 2.083033 5.070001 12.365307 11 12 13 14 15 11 C 0.000000 12 C 2.092203 0.000000 13 C 3.481764 2.539109 0.000000 14 C 4.072291 3.612049 1.516151 0.000000 15 C 4.728986 4.147202 2.693616 1.564735 0.000000 16 C 5.128401 5.061187 3.899253 2.589997 1.480164 17 C 5.858899 5.750954 4.987138 3.820524 2.451442 18 C 6.428604 5.889044 5.302924 4.367123 2.817389 19 C 5.895955 4.973779 4.499955 3.878190 2.432997 20 C 4.954674 3.926726 3.174059 2.670681 1.470343 21 C 5.504712 4.803583 2.594560 1.468672 1.578943 22 C 6.625009 6.178961 3.870388 2.617958 2.687630 23 C 8.502038 8.398228 6.064301 4.790243 4.901923 24 C 8.810176 8.384534 6.022427 4.833943 4.743667 25 C 10.213093 9.657074 7.297779 6.185366 5.976928 26 C 11.293611 10.883256 8.494076 7.339584 7.188472 27 C 12.586624 12.073678 9.691420 8.585217 8.362109 28 C 12.905782 12.177902 9.854489 8.844270 8.513077 29 C 11.980706 11.103251 8.851517 7.920478 7.525168 30 C 10.616533 9.800241 7.525749 6.552663 6.199065 31 C 14.302644 13.513427 11.210654 10.236745 9.868918 32 H 1.080561 3.136403 4.464448 4.894006 5.510675 33 H 3.150228 1.079875 2.880666 4.053690 4.430752 34 H 5.197104 5.480681 4.174428 2.767098 2.219635 35 H 7.488973 6.937970 6.342672 5.371414 3.809874 36 H 5.979056 4.908761 2.751966 2.176765 2.208642 37 H 9.266425 9.315464 7.002641 5.729691 5.880855 38 H 11.218046 11.003447 8.612414 7.404540 7.358753 39 H 13.434246 13.014537 10.614818 9.482520 9.296007 40 H 12.411867 11.377694 9.221091 8.392945 7.925312 41 H 9.945413 8.985026 6.796193 5.918362 5.500274 42 H 4.148013 2.668027 1.085287 2.174090 2.902573 43 H 3.892212 3.181555 1.092845 2.117609 3.554782 16 17 18 19 20 16 C 0.000000 17 C 1.343951 0.000000 18 C 2.412158 1.447755 0.000000 19 C 2.766347 2.373896 1.347079 0.000000 20 C 2.437611 2.725664 2.347880 1.331673 0.000000 21 C 2.639662 3.739741 4.075389 3.652520 2.647982 22 C 3.120732 4.175883 4.702001 4.624496 3.882100 23 C 4.785671 5.664219 6.407283 6.686397 6.159178 24 C 4.867828 5.629359 6.071887 6.230044 5.779536 25 C 6.115297 6.703374 6.959405 7.137068 6.835118 26 C 7.168623 7.731120 8.097256 8.397119 8.128355 27 C 8.373619 8.834820 9.068096 9.363395 9.184934 28 C 8.668025 9.042457 9.053266 9.243712 9.138894 29 C 7.827132 8.188150 8.057061 8.121138 8.016274 30 C 6.524075 6.985661 6.951301 6.991607 6.786127 31 C 10.028128 10.331073 10.258448 10.451073 10.415017 32 H 5.678718 6.342426 7.038132 6.655281 5.813067 33 H 5.512597 6.107114 5.995046 4.904722 3.913234 34 H 1.081345 2.107677 3.395599 3.847465 3.427162 35 H 3.306098 2.184644 1.088484 2.159548 3.324171 36 H 3.478766 4.393600 4.394020 3.716761 2.719941 37 H 5.619782 6.447735 7.278248 7.658943 7.171661 38 H 7.207280 7.832281 8.380368 8.758642 8.438216 39 H 9.223820 9.678623 9.982774 10.343891 10.173620 40 H 8.328287 8.609917 8.301556 8.272550 8.234995 41 H 5.992160 6.441207 6.263277 6.156299 5.936547 42 H 4.301927 5.233619 5.253287 4.243264 2.944167 43 H 4.682424 5.873423 6.284486 5.530273 4.202869 21 22 23 24 25 21 C 0.000000 22 C 1.477235 0.000000 23 C 3.889950 2.424617 0.000000 24 C 3.615264 2.219680 1.365161 0.000000 25 C 4.863680 3.588181 2.539333 1.474590 0.000000 26 C 6.102519 4.727411 3.024705 2.507773 1.399314 27 C 7.282560 5.975585 4.407072 3.777046 2.419877 28 C 7.446564 6.307001 5.212368 4.269546 2.795081 29 C 6.477081 5.511949 4.953682 3.762065 2.419906 30 C 5.118670 4.127853 3.772740 2.484185 1.398490 31 C 8.822239 7.723085 6.622661 5.703408 4.228954 32 H 6.336496 7.344910 9.049839 9.480730 10.914424 33 H 5.013147 6.460206 8.788027 8.611162 9.787994 34 H 2.957066 3.082033 4.330446 4.710852 6.047828 35 H 4.912564 5.352827 6.821860 6.402021 7.109139 36 H 1.084778 2.124580 4.474400 3.905537 4.936242 37 H 4.931764 3.482924 1.079519 2.208468 2.944576 38 H 6.307000 4.853068 2.725282 2.737161 2.160304 39 H 8.228370 6.869980 5.065879 4.650653 3.402164 40 H 6.930501 6.143500 5.894701 4.629140 3.402309 41 H 4.455609 3.724433 4.038064 2.672981 2.143087 42 H 2.760590 4.149359 6.477181 6.207040 7.350014 43 H 3.055521 4.069774 6.033419 6.080335 7.351140 26 27 28 29 30 26 C 0.000000 27 C 1.383337 0.000000 28 C 2.406393 1.398373 0.000000 29 C 2.782921 2.420441 1.397343 0.000000 30 C 2.408646 2.783037 2.406435 1.384325 0.000000 31 C 3.717221 2.452635 1.433874 2.452928 3.718207 32 H 11.928667 13.250747 13.647834 12.780437 11.405542 33 H 11.074914 12.195330 12.177252 11.026421 9.778771 34 H 6.958842 8.235815 8.700710 7.999458 6.677672 35 H 8.184251 9.041788 8.957791 7.991834 7.012127 36 H 6.266318 7.324888 7.300468 6.201687 4.913074 37 H 2.912735 4.248418 5.290097 5.314774 4.315736 38 H 1.083729 2.128747 3.382176 3.866574 3.397125 39 H 2.144690 1.083740 2.154724 3.402151 3.866771 40 H 3.866777 3.402273 2.153650 1.083862 2.145857 41 H 3.386482 3.865531 3.390804 2.144223 1.082547 42 H 8.628721 9.736434 9.744827 8.639251 7.374188 43 H 8.474041 9.678705 9.904148 8.969763 7.657672 31 32 33 34 35 31 C 0.000000 32 H 15.059067 0.000000 33 H 13.464214 4.165475 0.000000 34 H 10.091613 5.613535 6.079758 0.000000 35 H 10.077400 8.066820 6.988887 4.187460 0.000000 36 H 8.614479 6.907026 4.888040 3.966089 5.164058 37 H 6.629645 9.734709 9.760640 5.038642 7.637542 38 H 4.579499 11.774524 11.295436 6.837809 8.520143 39 H 2.673082 14.055686 13.177132 9.006373 9.932701 40 H 2.673625 13.260078 11.200498 8.619833 8.179551 41 H 4.594413 10.786339 8.889348 6.292411 6.372579 42 H 11.047018 5.198043 2.576377 4.787176 6.238728 43 H 11.258805 4.795865 3.547849 4.770827 7.307947 36 37 38 39 40 36 H 0.000000 37 H 5.545256 0.000000 38 H 6.629526 2.244451 0.000000 39 H 8.328328 4.695456 2.451468 0.000000 40 H 6.510837 6.336552 4.950410 4.296913 0.000000 41 H 4.095012 4.788816 4.289265 4.949271 2.476201 42 H 2.497818 7.479641 8.878222 10.712675 8.886624 43 H 3.190556 6.906045 8.536466 10.561892 9.385467 41 42 43 41 H 0.000000 42 H 6.537176 0.000000 43 H 7.004257 1.775462 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197053 0.0637398 0.0615952 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0407680562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000615 -0.000435 0.000278 Rot= 1.000000 0.000008 -0.000007 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1771 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2851 546. Error on total polarization charges = 0.00917 SCF Done: E(RCAM-B3LYP) = -1754.11689355 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 -0.000008539 0.000009395 -0.000002089 2 9 0.000021460 0.000016782 0.000004038 3 9 0.000022266 0.000000153 -0.000009867 4 8 -0.000002989 0.000005448 0.000011976 5 1 0.000001669 0.000000471 -0.000011143 6 7 -0.000023663 0.000012284 0.000027737 7 7 0.000002816 -0.000010957 -0.000004049 8 7 -0.000019347 0.000012541 0.000020796 9 7 -0.000000717 0.000002528 -0.000008007 10 7 -0.000011901 0.000019889 0.000040630 11 6 0.000017524 0.000001706 -0.000009331 12 6 0.000032326 -0.000010448 -0.000042621 13 6 0.000013674 0.000001315 -0.000006899 14 6 -0.000026753 -0.000007908 0.000015056 15 6 0.000020100 0.000000430 -0.000025710 16 6 0.000004589 -0.000003529 0.000001041 17 6 -0.000031191 -0.000018131 -0.000003241 18 6 0.000009339 0.000010831 -0.000000661 19 6 0.000006233 0.000002273 0.000007062 20 6 -0.000027248 -0.000013658 0.000012556 21 6 0.000007235 0.000007427 0.000007282 22 6 0.000008097 0.000004486 -0.000000677 23 6 0.000002053 -0.000014114 0.000005749 24 6 -0.000006990 -0.000003347 -0.000000651 25 6 -0.000003399 -0.000011216 -0.000001488 26 6 -0.000007683 -0.000001382 0.000007647 27 6 -0.000000830 -0.000011082 -0.000007851 28 6 0.000001771 0.000010212 -0.000000033 29 6 0.000002829 -0.000007017 -0.000011245 30 6 0.000006262 0.000021646 0.000011806 31 6 0.000010368 -0.000024981 -0.000041860 32 1 -0.000002192 -0.000000731 0.000004115 33 1 0.000000228 -0.000002264 0.000003911 34 1 0.000001673 0.000002090 0.000000358 35 1 -0.000003649 -0.000002677 -0.000002337 36 1 -0.000002837 -0.000004236 0.000003830 37 1 -0.000000121 0.000003452 0.000004357 38 1 -0.000002917 0.000002266 -0.000001536 39 1 -0.000001887 -0.000000144 -0.000000569 40 1 0.000000704 0.000001561 0.000000571 41 1 -0.000001753 -0.000003031 0.000001243 42 1 0.000000029 -0.000000045 -0.000000435 43 1 -0.000006638 0.000001714 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042621 RMS 0.000012365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046791 RMS 0.000005977 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.45D-08 DEPred=-3.99D-08 R= 8.65D-01 Trust test= 8.65D-01 RLast= 3.26D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00373 0.00762 0.01074 0.01169 Eigenvalues --- 0.01449 0.01507 0.01615 0.01714 0.01803 Eigenvalues --- 0.01831 0.01857 0.01975 0.02071 0.02113 Eigenvalues --- 0.02118 0.02138 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02342 Eigenvalues --- 0.02392 0.02437 0.02502 0.02528 0.02537 Eigenvalues --- 0.02616 0.02920 0.03444 0.03732 0.04255 Eigenvalues --- 0.04858 0.05510 0.05743 0.06270 0.06622 Eigenvalues --- 0.08537 0.09075 0.09263 0.11109 0.12846 Eigenvalues --- 0.13188 0.15769 0.15868 0.15943 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16090 0.16202 Eigenvalues --- 0.16745 0.17765 0.17876 0.20401 0.21098 Eigenvalues --- 0.22025 0.22788 0.22924 0.23168 0.23402 Eigenvalues --- 0.23881 0.24191 0.24382 0.24629 0.24980 Eigenvalues --- 0.24996 0.25067 0.25817 0.25986 0.27407 Eigenvalues --- 0.29663 0.30334 0.31078 0.31298 0.32766 Eigenvalues --- 0.33254 0.33296 0.34486 0.34974 0.35001 Eigenvalues --- 0.35243 0.35290 0.35385 0.35456 0.35473 Eigenvalues --- 0.35481 0.35598 0.35690 0.35804 0.35844 Eigenvalues --- 0.35965 0.36091 0.36383 0.40373 0.42170 Eigenvalues --- 0.42747 0.43706 0.44955 0.46011 0.46461 Eigenvalues --- 0.47045 0.47877 0.48086 0.49400 0.49682 Eigenvalues --- 0.50427 0.51328 0.52336 0.52800 0.53653 Eigenvalues --- 0.54980 0.55937 0.56599 0.58668 0.60796 Eigenvalues --- 0.64679 0.65219 1.51119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.58402212D-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: 1.40225 -0.32300 -0.07925 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061032 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 -0.00003 0.00000 -0.00002 3.29564 R2 3.24134 0.00000 0.00001 0.00000 0.00001 3.24136 R3 2.54005 -0.00003 0.00002 -0.00003 -0.00001 2.54004 R4 2.55842 0.00002 -0.00002 0.00003 0.00001 2.55843 R5 1.85468 0.00001 0.00002 0.00001 0.00003 1.85471 R6 2.60704 -0.00001 -0.00003 -0.00000 -0.00004 2.60701 R7 2.55779 -0.00001 -0.00002 -0.00001 -0.00003 2.55776 R8 2.49601 -0.00002 -0.00000 -0.00003 -0.00003 2.49598 R9 2.56060 0.00001 0.00000 0.00001 0.00001 2.56061 R10 2.49286 0.00000 0.00001 -0.00000 0.00001 2.49288 R11 2.53213 0.00002 0.00000 0.00003 0.00003 2.53216 R12 2.74684 0.00000 -0.00000 -0.00000 -0.00001 2.74684 R13 2.45470 -0.00000 0.00000 -0.00000 -0.00000 2.45470 R14 2.60321 0.00001 -0.00001 0.00001 0.00000 2.60321 R15 2.18713 0.00005 -0.00003 0.00002 -0.00001 2.18713 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86511 0.00001 -0.00001 0.00003 0.00002 2.86513 R19 2.05090 0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06518 -0.00001 0.00000 -0.00001 -0.00000 2.06517 R21 2.95692 -0.00002 0.00011 -0.00009 0.00002 2.95694 R22 2.77539 -0.00000 -0.00001 0.00001 -0.00000 2.77539 R23 2.79710 0.00000 -0.00001 0.00002 0.00001 2.79712 R24 2.77855 -0.00001 -0.00001 -0.00002 -0.00003 2.77852 R25 2.98377 0.00001 -0.00003 0.00004 0.00001 2.98378 R26 2.53970 0.00001 0.00000 0.00000 0.00001 2.53971 R27 2.04345 -0.00000 -0.00000 -0.00000 -0.00001 2.04344 R28 2.73586 0.00001 -0.00004 0.00003 -0.00000 2.73586 R29 2.54561 0.00000 0.00002 -0.00001 0.00000 2.54561 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51650 -0.00000 0.00003 -0.00001 0.00001 2.51651 R32 2.79157 0.00000 -0.00000 -0.00000 -0.00000 2.79157 R33 2.04993 -0.00000 0.00000 -0.00001 -0.00000 2.04993 R34 2.57978 -0.00000 0.00000 -0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 0.00000 2.04000 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64276 0.00001 -0.00000 0.00002 0.00001 2.64278 R39 2.61413 -0.00001 -0.00001 -0.00001 -0.00002 2.61411 R40 2.04795 -0.00000 0.00000 -0.00000 0.00000 2.04795 R41 2.64254 0.00001 0.00000 0.00001 0.00001 2.64255 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04798 R43 2.64059 0.00000 -0.00001 0.00000 -0.00000 2.64059 R44 2.70963 -0.00000 0.00001 -0.00001 0.00000 2.70963 R45 2.61599 -0.00001 0.00000 -0.00001 -0.00001 2.61598 R46 2.04820 0.00000 0.00000 0.00000 0.00001 2.04821 R47 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55328 0.00001 -0.00000 0.00002 0.00002 1.55330 A2 1.87000 -0.00001 0.00002 -0.00003 -0.00001 1.87000 A3 1.79664 0.00001 0.00000 0.00001 0.00001 1.79666 A4 1.79586 -0.00000 -0.00002 -0.00001 -0.00002 1.79584 A5 1.90750 -0.00001 0.00001 -0.00000 0.00000 1.90750 A6 2.09489 0.00000 -0.00001 -0.00001 -0.00002 2.09488 A7 2.28067 0.00001 -0.00000 0.00002 0.00001 2.28068 A8 1.95517 0.00000 -0.00000 0.00001 0.00000 1.95517 A9 1.99832 0.00000 0.00001 0.00001 0.00002 1.99834 A10 2.15899 0.00000 -0.00001 0.00002 0.00001 2.15900 A11 2.12587 -0.00000 -0.00001 -0.00002 -0.00003 2.12584 A12 1.92641 0.00000 -0.00001 -0.00000 -0.00001 1.92640 A13 2.21161 0.00000 -0.00003 0.00002 -0.00001 2.21160 A14 2.14517 -0.00000 0.00003 -0.00002 0.00002 2.14518 A15 1.93173 0.00001 0.00001 0.00001 0.00002 1.93175 A16 1.88886 -0.00000 -0.00000 -0.00001 -0.00001 1.88884 A17 1.90158 0.00000 -0.00001 0.00001 0.00000 1.90159 A18 1.96045 -0.00000 0.00001 -0.00001 0.00000 1.96045 A19 1.87457 -0.00000 -0.00000 -0.00001 -0.00001 1.87456 A20 1.90590 0.00000 -0.00001 0.00001 0.00000 1.90591 A21 1.97069 0.00001 0.00001 0.00002 0.00003 1.97072 A22 2.00718 -0.00000 -0.00000 0.00001 0.00000 2.00719 A23 2.00539 -0.00000 -0.00002 0.00001 -0.00001 2.00538 A24 2.12784 -0.00001 0.00003 -0.00005 -0.00002 2.12782 A25 2.10723 -0.00001 -0.00001 -0.00002 -0.00002 2.10720 A26 2.03378 -0.00000 -0.00005 0.00005 0.00000 2.03378 A27 2.15094 -0.00000 0.00001 0.00000 0.00001 2.15095 A28 1.94453 0.00000 0.00002 -0.00001 0.00001 1.94454 A29 2.08130 -0.00000 0.00002 -0.00004 -0.00001 2.08129 A30 2.10318 -0.00000 0.00000 -0.00001 -0.00001 2.10318 A31 2.10114 -0.00000 -0.00002 -0.00001 -0.00003 2.10111 A32 2.08218 -0.00000 0.00002 -0.00001 0.00001 2.08219 A33 2.09977 0.00000 0.00000 0.00001 0.00002 2.09979 A34 2.10834 0.00001 -0.00002 0.00004 0.00002 2.10836 A35 2.07280 -0.00001 -0.00002 -0.00002 -0.00004 2.07276 A36 2.08569 -0.00000 0.00004 -0.00001 0.00003 2.08573 A37 2.02884 0.00000 0.00003 -0.00001 0.00002 2.02886 A38 2.06389 -0.00001 -0.00000 -0.00003 -0.00003 2.06386 A39 2.17427 0.00001 -0.00002 0.00004 0.00002 2.17429 A40 2.13700 -0.00000 -0.00004 0.00002 -0.00002 2.13698 A41 2.05544 -0.00001 -0.00000 -0.00001 -0.00001 2.05544 A42 2.11702 0.00000 -0.00003 0.00002 -0.00001 2.11701 A43 2.10214 0.00000 0.00003 -0.00002 0.00001 2.10215 A44 2.18890 0.00000 -0.00001 -0.00001 -0.00002 2.18887 A45 2.02729 0.00000 -0.00001 0.00002 0.00001 2.02730 A46 2.14864 0.00000 0.00002 0.00001 0.00003 2.14867 A47 1.93128 0.00000 -0.00002 0.00004 0.00002 1.93130 A48 1.93943 -0.00000 -0.00001 -0.00001 -0.00002 1.93941 A49 1.98900 -0.00001 0.00001 -0.00002 -0.00001 1.98899 A50 2.19521 -0.00000 -0.00000 0.00000 0.00000 2.19521 A51 2.09871 0.00001 -0.00001 0.00001 0.00001 2.09872 A52 1.93409 -0.00001 -0.00001 -0.00002 -0.00003 1.93407 A53 2.10047 0.00001 -0.00001 0.00004 0.00002 2.10050 A54 2.24861 -0.00000 0.00002 -0.00002 0.00000 2.24861 A55 1.99318 0.00000 0.00000 0.00001 0.00001 1.99319 A56 2.07743 0.00000 -0.00000 0.00000 0.00000 2.07743 A57 2.21258 -0.00001 0.00000 -0.00002 -0.00001 2.21257 A58 2.12062 -0.00000 0.00000 -0.00001 -0.00001 2.12062 A59 2.08847 0.00000 -0.00000 -0.00000 -0.00000 2.08847 A60 2.07410 0.00000 -0.00000 0.00001 0.00001 2.07410 A61 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10122 0.00000 -0.00000 -0.00000 -0.00001 2.10121 A63 2.07308 0.00000 0.00000 0.00001 0.00001 2.07309 A64 2.09059 -0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09918 0.00000 0.00000 0.00000 0.00001 2.09919 A66 2.09342 0.00000 -0.00001 -0.00000 -0.00001 2.09341 A67 2.09337 0.00000 -0.00001 0.00000 -0.00000 2.09336 A68 2.09407 -0.00000 0.00001 -0.00001 -0.00000 2.09407 A69 2.09575 0.00000 0.00000 0.00000 0.00001 2.09575 A70 2.09071 -0.00000 0.00001 0.00000 0.00001 2.09072 A71 2.09301 0.00000 -0.00001 -0.00000 -0.00001 2.09300 A72 2.09947 -0.00000 -0.00000 0.00000 -0.00000 2.09947 A73 2.10873 -0.00000 -0.00000 -0.00001 -0.00001 2.10871 A74 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07588 A75 2.09857 0.00000 0.00000 0.00001 0.00002 2.09859 A76 3.14128 0.00001 -0.00004 0.00003 -0.00001 3.14127 A77 3.14192 -0.00000 0.00000 -0.00001 -0.00000 3.14192 D1 0.00988 -0.00000 0.00003 -0.00017 -0.00014 0.00974 D2 3.12656 -0.00000 0.00003 -0.00012 -0.00009 3.12647 D3 -0.00865 0.00000 -0.00003 0.00017 0.00014 -0.00851 D4 3.13822 0.00000 0.00005 0.00009 0.00015 3.13837 D5 -0.81183 0.00000 0.00019 -0.00002 0.00017 -0.81166 D6 1.73885 -0.00001 0.00026 -0.00007 0.00018 1.73903 D7 2.95997 0.00000 0.00021 -0.00003 0.00018 2.96015 D8 -0.00847 0.00001 -0.00010 0.00024 0.00014 -0.00833 D9 3.13379 0.00000 -0.00002 0.00008 0.00006 3.13385 D10 0.00820 -0.00001 0.00014 -0.00036 -0.00022 0.00798 D11 -3.13020 -0.00000 -0.00001 -0.00003 -0.00004 -3.13024 D12 0.00028 -0.00000 0.00007 -0.00020 -0.00012 0.00016 D13 3.12682 -0.00000 -0.00018 -0.00005 -0.00023 3.12659 D14 0.00519 -0.00000 0.00002 -0.00003 -0.00001 0.00517 D15 -3.13707 0.00000 -0.00006 0.00013 0.00007 -3.13700 D16 -0.00564 0.00001 -0.00014 0.00037 0.00023 -0.00541 D17 3.13291 0.00000 0.00000 0.00005 0.00005 3.13296 D18 -3.13005 0.00001 0.00015 0.00020 0.00035 -3.12970 D19 0.00850 -0.00000 0.00029 -0.00012 0.00017 0.00867 D20 -0.87363 -0.00000 -0.00005 -0.00007 -0.00013 -0.87375 D21 -3.02888 -0.00000 -0.00007 -0.00006 -0.00013 -3.02901 D22 1.18383 -0.00000 -0.00006 -0.00007 -0.00013 1.18370 D23 2.24923 0.00000 -0.00037 0.00011 -0.00026 2.24898 D24 0.09398 0.00000 -0.00039 0.00013 -0.00026 0.09372 D25 -1.97649 0.00000 -0.00037 0.00011 -0.00026 -1.97675 D26 -0.00820 0.00000 -0.00003 0.00012 0.00009 -0.00811 D27 -3.12640 0.00000 -0.00003 0.00007 0.00004 -3.12635 D28 0.00130 0.00000 0.00001 0.00001 0.00003 0.00133 D29 -3.13997 -0.00000 -0.00001 -0.00006 -0.00007 -3.14004 D30 1.14696 -0.00000 -0.00003 -0.00005 -0.00008 1.14689 D31 -1.35757 0.00000 -0.00009 -0.00001 -0.00010 -1.35767 D32 -2.66578 0.00000 -0.00006 -0.00002 -0.00008 -2.66585 D33 -3.02284 -0.00000 -0.00002 -0.00006 -0.00008 -3.02292 D34 0.75582 0.00000 -0.00007 -0.00003 -0.00010 0.75571 D35 -0.55239 -0.00000 -0.00004 -0.00004 -0.00008 -0.55247 D36 -0.92693 -0.00000 -0.00002 -0.00006 -0.00008 -0.92702 D37 2.85172 0.00000 -0.00008 -0.00003 -0.00011 2.85161 D38 1.54351 -0.00000 -0.00004 -0.00004 -0.00008 1.54343 D39 -0.04069 0.00000 -0.00009 0.00009 0.00000 -0.04069 D40 -2.56426 0.00000 -0.00004 0.00002 -0.00003 -2.56429 D41 2.45169 0.00000 -0.00002 0.00006 0.00004 2.45172 D42 -0.07188 -0.00000 0.00002 -0.00002 0.00001 -0.07188 D43 0.09916 -0.00000 0.00007 -0.00003 0.00004 0.09920 D44 2.67052 -0.00000 0.00000 -0.00004 -0.00004 2.67049 D45 -2.35891 -0.00000 0.00008 -0.00005 0.00003 -2.35888 D46 0.21244 -0.00000 0.00001 -0.00006 -0.00005 0.21240 D47 -2.86130 -0.00000 0.00012 -0.00018 -0.00006 -2.86136 D48 0.29444 0.00000 0.00011 -0.00014 -0.00003 0.29441 D49 -0.26721 0.00000 0.00008 -0.00011 -0.00003 -0.26724 D50 2.88853 0.00000 0.00008 -0.00008 0.00000 2.88853 D51 2.30926 -0.00000 0.00015 -0.00020 -0.00005 2.30921 D52 -0.81819 -0.00000 0.00014 -0.00016 -0.00002 -0.81821 D53 0.04838 0.00000 -0.00016 0.00031 0.00015 0.04853 D54 3.05139 0.00000 -0.00011 0.00021 0.00010 3.05149 D55 -2.50260 0.00000 -0.00010 0.00022 0.00012 -2.50248 D56 0.50041 0.00000 -0.00005 0.00012 0.00007 0.50048 D57 1.21216 0.00000 -0.00018 0.00032 0.00014 1.21230 D58 -2.06802 0.00000 -0.00013 0.00022 0.00009 -2.06793 D59 -0.20934 0.00000 -0.00008 0.00012 0.00004 -0.20931 D60 -2.56332 0.00000 -0.00008 0.00008 0.00001 -2.56332 D61 2.31519 0.00000 -0.00000 0.00002 0.00002 2.31521 D62 -0.03879 0.00000 0.00000 -0.00001 -0.00001 -0.03880 D63 3.13442 -0.00000 -0.00001 0.00001 -0.00000 3.13442 D64 -0.20284 0.00000 -0.00000 0.00006 0.00005 -0.20279 D65 -0.02146 -0.00000 -0.00000 -0.00003 -0.00003 -0.02149 D66 2.92446 0.00000 0.00000 0.00002 0.00002 2.92448 D67 -2.84309 0.00000 -0.00010 0.00005 -0.00005 -2.84314 D68 0.48193 -0.00000 -0.00012 0.00003 -0.00009 0.48183 D69 0.49019 -0.00000 -0.00010 -0.00001 -0.00011 0.49008 D70 -2.46798 -0.00000 -0.00012 -0.00003 -0.00015 -2.46813 D71 -0.26255 0.00000 0.00014 0.00002 0.00016 -0.26239 D72 2.68265 0.00000 0.00017 0.00003 0.00020 2.68285 D73 2.75526 -0.00000 -0.00001 -0.00019 -0.00019 2.75507 D74 -0.24279 -0.00000 -0.00006 -0.00008 -0.00014 -0.24294 D75 -0.10018 0.00000 -0.00012 -0.00022 -0.00033 -0.10051 D76 3.01506 0.00000 -0.00012 -0.00016 -0.00028 3.01478 D77 1.23678 -0.00001 -0.00004 -0.00028 -0.00032 1.23646 D78 -1.93117 -0.00001 -0.00004 -0.00022 -0.00027 -1.93144 D79 -2.69556 -0.00000 -0.00005 -0.00022 -0.00027 -2.69583 D80 0.41968 -0.00000 -0.00005 -0.00017 -0.00022 0.41946 D81 0.00616 -0.00000 0.00001 -0.00014 -0.00013 0.00603 D82 -3.13579 -0.00000 0.00004 -0.00006 -0.00002 -3.13581 D83 -3.14128 -0.00000 -0.00007 -0.00006 -0.00013 -3.14142 D84 -0.00005 0.00000 -0.00005 0.00002 -0.00002 -0.00008 D85 -3.12560 -0.00000 -0.00059 -0.00017 -0.00076 -3.12636 D86 0.01604 -0.00000 -0.00059 -0.00018 -0.00077 0.01527 D87 0.01636 -0.00001 -0.00062 -0.00026 -0.00087 0.01549 D88 -3.12518 -0.00001 -0.00062 -0.00026 -0.00088 -3.12606 D89 -3.14072 -0.00000 -0.00004 -0.00002 -0.00005 -3.14077 D90 0.00201 -0.00000 -0.00008 -0.00003 -0.00011 0.00191 D91 0.00082 -0.00000 -0.00004 -0.00001 -0.00005 0.00078 D92 -3.13963 -0.00000 -0.00007 -0.00003 -0.00010 -3.13973 D93 3.14113 0.00000 0.00003 0.00002 0.00005 3.14117 D94 -0.00030 0.00000 0.00003 0.00001 0.00004 -0.00026 D95 -0.00041 0.00000 0.00003 0.00001 0.00004 -0.00038 D96 3.14134 0.00000 0.00003 0.00001 0.00004 3.14138 D97 -0.00064 0.00000 0.00002 0.00000 0.00002 -0.00062 D98 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D99 3.13983 0.00000 0.00006 0.00002 0.00007 3.13991 D100 -0.00112 0.00000 0.00004 0.00001 0.00005 -0.00107 D101 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D102 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.14100 0.00000 0.00003 0.00001 0.00004 3.14104 D104 -0.00014 0.00000 0.00002 0.00001 0.00003 -0.00011 D105 0.00036 -0.00000 -0.00002 -0.00000 -0.00002 0.00034 D106 -3.14156 -0.00000 -0.00001 -0.00000 -0.00002 -3.14158 D107 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D108 -0.00042 -0.00000 -0.00000 -0.00001 -0.00001 -0.00043 D109 -0.00017 -0.00000 -0.00000 -0.00000 -0.00001 -0.00018 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D111 -3.14143 -0.00000 -0.00001 -0.00000 -0.00001 -3.14144 D112 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003323 0.000006 NO RMS Displacement 0.000610 0.000004 NO Predicted change in Energy=-2.277864D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714413 5.283462 7.308928 2 9 0 -1.129571 7.889505 3.769043 3 9 0 3.828505 9.716220 3.935037 4 8 0 3.136486 5.680637 4.876712 5 1 0 3.379532 5.429882 3.959468 6 7 0 5.334764 7.391479 0.973501 7 7 0 4.509225 5.992207 2.527018 8 7 0 5.002626 7.109293 3.114170 9 7 0 2.012958 7.548555 8.470390 10 7 0 -0.433681 9.366971 15.444943 11 6 0 4.728696 6.212077 1.244946 12 6 0 5.484919 7.929267 2.170492 13 6 0 4.930925 7.264581 4.557635 14 6 0 3.525311 6.992033 5.056340 15 6 0 2.378438 8.047137 4.915388 16 6 0 1.040374 7.525264 4.557424 17 6 0 0.085747 8.355666 4.104285 18 6 0 0.279705 9.786905 4.203888 19 6 0 1.555913 10.217736 4.186406 20 6 0 2.588843 9.399238 4.377417 21 6 0 3.031007 7.620338 6.288368 22 6 0 2.280988 6.932082 7.358880 23 6 0 1.074803 5.487193 8.887371 24 6 0 1.326265 6.745236 9.354020 25 6 0 0.940845 7.292826 10.667798 26 6 0 0.258413 6.517171 11.611583 27 6 0 -0.097295 7.045376 12.839617 28 6 0 0.227797 8.370421 13.146265 29 6 0 0.909717 9.155198 12.212631 30 6 0 1.260362 8.616485 10.986591 31 6 0 -0.138294 8.922093 14.418127 32 1 0 4.441635 5.497130 0.487282 33 1 0 5.924607 8.889367 2.396351 34 1 0 0.834427 6.470449 4.676810 35 1 0 -0.578017 10.406532 4.459179 36 1 0 3.636590 8.425342 6.690835 37 1 0 0.560035 4.674071 9.376459 38 1 0 -0.000238 5.488007 11.391605 39 1 0 -0.625718 6.436527 13.563889 40 1 0 1.161536 10.182179 12.450670 41 1 0 1.788470 9.217980 10.257751 42 1 0 5.270879 8.264194 4.808741 43 1 0 5.592062 6.531685 5.026748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.235503 0.000000 3 F 5.958345 5.286488 0.000000 4 O 2.845297 4.930038 4.201377 0.000000 5 H 3.743387 5.139846 4.309857 0.981472 0.000000 6 N 7.595283 7.060504 4.055112 4.795254 4.072689 7 N 5.583902 6.077696 4.039080 2.739078 1.909012 8 N 5.634003 6.216223 2.974634 2.937701 2.483824 9 N 2.562961 5.665192 5.344568 4.203088 5.167661 10 N 9.353293 11.789563 12.278686 11.748304 12.726249 11 C 6.835210 6.595765 4.508431 4.000910 3.130606 12 C 6.900763 6.805030 3.008409 4.230260 3.725589 13 C 4.673371 6.143453 2.759256 2.414683 2.476034 14 C 3.357487 4.912282 2.961493 1.379568 1.914340 15 C 3.715893 3.693925 2.418599 2.485247 2.960743 16 C 3.612586 2.337280 3.600185 2.810387 3.196848 17 C 4.728713 1.344132 3.985974 4.130306 4.407971 18 C 5.655145 2.403180 3.559671 5.047308 5.352786 19 C 5.841432 3.578641 2.340808 4.853864 5.128415 20 C 5.128158 4.059066 1.353861 3.791728 4.068865 21 C 2.869835 4.871330 3.250675 2.401320 3.216107 22 C 1.743975 5.043362 4.676424 2.908462 3.875488 23 C 1.715252 6.068579 7.070584 4.513684 5.440523 24 C 2.543589 6.207452 6.667333 4.945358 5.920073 25 C 3.989732 7.227411 7.716313 6.399740 7.376954 26 C 4.706890 8.081784 9.050350 7.371674 8.335373 27 C 6.080720 9.168067 10.091425 8.702167 9.672394 28 C 6.768593 9.487150 9.981132 9.169565 10.147780 29 C 6.299538 8.778089 8.795034 8.417053 9.385769 30 C 4.984016 7.637623 7.584800 7.033468 8.001612 31 C 8.198345 10.744852 11.236605 10.595745 11.573858 32 H 7.349711 6.894328 5.483034 4.583032 3.631619 33 H 7.406868 7.255717 2.728531 4.921560 4.570424 34 H 3.018503 2.587480 4.477695 2.441974 2.841640 35 H 6.294613 2.667569 4.490957 6.025442 6.378006 36 H 3.734731 5.616073 3.049199 3.327845 4.061924 37 H 2.445124 6.681085 8.106493 5.281951 6.153423 38 H 4.432845 8.071309 9.388156 7.233255 8.164734 39 H 6.777190 9.914838 11.104561 9.496978 10.454677 40 H 7.123245 9.266939 8.935650 9.029349 9.980198 41 H 4.917466 7.237619 6.662334 6.579173 7.519942 42 H 5.271068 6.495162 2.225350 3.351868 3.511664 43 H 4.669322 6.971789 3.800424 2.603199 2.692275 6 7 8 9 10 6 N 0.000000 7 N 2.247864 0.000000 8 N 2.184585 1.355018 0.000000 9 N 8.201367 6.631533 6.149809 0.000000 10 N 15.703508 14.237069 13.663766 7.611640 0.000000 11 C 1.353511 1.319173 2.091419 7.833801 15.435135 12 C 1.320815 2.198020 1.339960 7.203344 14.605063 13 C 3.609046 2.433140 1.453563 4.889255 12.317975 14 C 4.483666 2.892267 2.442997 3.775270 11.368246 15 C 4.970737 3.803591 3.318177 3.608351 10.978228 16 C 5.595015 4.301830 4.237387 4.032092 11.140143 17 C 6.187378 5.257458 5.168121 4.840294 11.397502 18 C 6.459650 5.924564 5.537424 5.120295 11.271494 19 C 5.708783 5.415784 4.763606 5.068130 11.464595 20 C 4.812258 4.326628 3.558931 4.528697 11.472873 21 C 5.797197 4.357028 3.771469 2.408899 9.944729 22 C 7.092931 5.403267 5.045422 1.298974 8.870317 23 C 9.187106 7.245991 7.168601 2.302872 7.767235 24 C 9.312293 7.570089 7.251475 1.377560 6.860775 25 C 10.644043 8.983164 8.578405 2.458338 5.386326 26 C 11.819583 10.043620 9.750086 3.742897 4.826489 27 C 13.054952 11.343672 10.981694 4.878166 3.505807 28 C 13.236904 11.694226 11.181787 5.072088 2.591252 29 C 12.206956 10.806112 10.184282 4.219338 3.506766 30 C 10.879493 9.434316 8.845970 2.835162 4.828034 31 C 14.596407 13.098936 12.549690 6.472254 1.157377 32 H 2.150035 2.100047 3.132782 8.592836 16.201111 33 H 2.148507 3.227059 2.129314 7.347974 14.523143 34 H 5.900493 4.284210 4.497092 4.116126 11.222773 35 H 7.496765 7.007107 6.620001 5.565160 11.035783 36 H 6.053146 4.900919 4.048527 2.563543 9.699906 37 H 10.039525 8.015512 8.055009 3.345834 7.735456 38 H 11.858429 9.958432 9.806790 4.102720 5.627058 39 H 13.962706 12.181033 11.888123 5.843197 3.487512 40 H 12.527140 11.280148 10.553048 4.848043 3.489263 41 H 10.104930 8.807516 8.112219 2.456020 5.645097 42 H 3.933799 3.308821 2.068169 4.953167 12.119692 43 H 4.151417 2.777089 2.083031 5.069780 12.364756 11 12 13 14 15 11 C 0.000000 12 C 2.092188 0.000000 13 C 3.481748 2.539128 0.000000 14 C 4.072246 3.612007 1.516160 0.000000 15 C 4.728985 4.147116 2.693617 1.564746 0.000000 16 C 5.128419 5.061091 3.899275 2.590012 1.480171 17 C 5.858990 5.750863 4.987158 3.820537 2.451430 18 C 6.428705 5.888953 5.302933 4.367143 2.817393 19 C 5.896104 4.973740 4.499961 3.878205 2.432995 20 C 4.954729 3.926652 3.174050 2.670683 1.470327 21 C 5.504675 4.803543 2.594550 1.468672 1.578948 22 C 6.624943 6.178910 3.870361 2.617943 2.687656 23 C 8.501943 8.398173 6.064272 4.790232 4.901981 24 C 8.810101 8.384474 6.022342 4.833918 4.743782 25 C 10.213029 9.657011 7.297645 6.185337 5.977112 26 C 11.293523 10.883224 8.494066 7.339572 7.188485 27 C 12.586539 12.073633 9.691350 8.585192 8.362187 28 C 12.905732 12.177830 9.854281 8.844231 8.513348 29 C 11.980678 11.103149 8.851186 7.920423 7.525602 30 C 10.616504 9.800140 7.525434 6.552611 6.199496 31 C 14.302603 13.513355 11.210424 10.236707 9.869221 32 H 1.080560 3.136389 4.464422 4.893943 5.510667 33 H 3.150209 1.079874 2.880709 4.053646 4.430600 34 H 5.197092 5.480589 4.174463 2.767119 2.219647 35 H 7.489055 6.937876 6.342712 5.371472 3.809921 36 H 5.979041 4.908758 2.751947 2.176771 2.208663 37 H 9.266320 9.315403 7.002605 5.729680 5.880928 38 H 11.217922 11.003437 8.612533 7.404537 7.358575 39 H 13.434153 13.014516 10.614827 9.482511 9.295998 40 H 12.411872 11.377579 9.220665 8.392888 7.925889 41 H 9.945402 8.984891 6.795742 5.918287 5.500888 42 H 4.147984 2.668022 1.085287 2.174100 2.902534 43 H 3.892245 3.181653 1.092842 2.117606 3.554768 16 17 18 19 20 16 C 0.000000 17 C 1.343955 0.000000 18 C 2.412183 1.447752 0.000000 19 C 2.766377 2.373908 1.347081 0.000000 20 C 2.437609 2.725644 2.347874 1.331679 0.000000 21 C 2.639664 3.739717 4.075381 3.652482 2.647967 22 C 3.120760 4.175891 4.702034 4.624484 3.882107 23 C 4.785746 5.664299 6.407396 6.686447 6.159229 24 C 4.868010 5.629573 6.072142 6.230187 5.779655 25 C 6.115603 6.703769 6.959861 7.137356 6.835332 26 C 7.168603 7.731067 8.097256 8.397079 8.128368 27 C 8.373727 8.834953 9.068293 9.363495 9.185033 28 C 8.668493 9.043108 9.054018 9.244217 9.139239 29 C 7.827896 8.189227 8.058283 8.121997 8.016831 30 C 6.524826 6.986693 6.952455 6.992416 6.786659 31 C 10.028652 10.331813 10.259303 10.451657 10.415411 32 H 5.678729 6.342531 7.038252 6.655452 5.813127 33 H 5.512417 6.106894 5.994804 4.904523 3.913044 34 H 1.081342 2.107688 3.395622 3.847492 3.427158 35 H 3.306138 2.184625 1.088485 2.159562 3.324203 36 H 3.478781 4.393584 4.394022 3.716726 2.719953 37 H 5.619887 6.447861 7.278403 7.659024 7.171728 38 H 7.206894 7.831723 8.379867 8.758244 8.438003 39 H 9.223753 9.678501 9.982707 10.343802 10.173609 40 H 8.329298 8.611365 8.303209 8.273745 8.235751 41 H 5.993218 6.442669 6.264926 6.157501 5.937320 42 H 4.301901 5.233567 5.253220 4.243184 2.944094 43 H 4.682449 5.873444 6.284480 5.530248 4.202835 21 22 23 24 25 21 C 0.000000 22 C 1.477234 0.000000 23 C 3.889969 2.424638 0.000000 24 C 3.615269 2.219683 1.365162 0.000000 25 C 4.863686 3.588183 2.539325 1.474589 0.000000 26 C 6.102530 4.727414 3.024678 2.507770 1.399315 27 C 7.282563 5.975579 4.407039 3.777035 2.419869 28 C 7.446567 6.306999 5.212350 4.269540 2.795076 29 C 6.477079 5.511944 4.953671 3.762058 2.419898 30 C 5.118671 4.127854 3.772747 2.484191 1.398497 31 C 8.822245 7.723084 6.622643 5.703403 4.228950 32 H 6.336442 7.344818 9.049705 9.480631 10.914347 33 H 5.013098 6.460157 8.787988 8.611110 9.787935 34 H 2.957081 3.082068 4.330520 4.711020 6.048104 35 H 4.912623 5.352941 6.822067 6.402410 7.109786 36 H 1.084777 2.124563 4.474398 3.905498 4.936180 37 H 4.931784 3.482946 1.079519 2.208469 2.944562 38 H 6.307005 4.853062 2.725234 2.737149 2.160302 39 H 8.228380 6.869981 5.065849 4.650648 3.402162 40 H 6.930506 6.143503 5.894702 4.629141 3.402308 41 H 4.455598 3.724426 4.038072 2.672980 2.143088 42 H 2.760594 4.149360 6.477192 6.206995 7.349919 43 H 3.055463 4.069689 6.033324 6.080124 7.350823 26 27 28 29 30 26 C 0.000000 27 C 1.383328 0.000000 28 C 2.406392 1.398378 0.000000 29 C 2.782919 2.420441 1.397341 0.000000 30 C 2.408658 2.783042 2.406435 1.384318 0.000000 31 C 3.717219 2.452640 1.433875 2.452932 3.718208 32 H 11.928533 13.250628 13.647787 12.780443 11.405542 33 H 11.074907 12.195303 12.177175 11.026293 9.778644 34 H 6.958811 8.235901 8.701124 8.000134 6.678340 35 H 8.184352 9.042135 8.958825 7.993447 7.013630 36 H 6.266335 7.324871 7.300374 6.201512 4.912893 37 H 2.912692 4.248368 5.290068 5.314757 4.315740 38 H 1.083730 2.128746 3.382180 3.866574 3.397135 39 H 2.144689 1.083742 2.154725 3.402150 3.866778 40 H 3.866779 3.402275 2.153646 1.083866 2.145854 41 H 3.386488 3.865534 3.390807 2.144226 1.082544 42 H 8.628764 9.736416 9.744654 8.638936 7.373886 43 H 8.473964 9.678511 9.903678 8.969062 7.657006 31 32 33 34 35 31 C 0.000000 32 H 15.059036 0.000000 33 H 13.464135 4.165456 0.000000 34 H 10.092076 5.613505 6.079604 0.000000 35 H 10.078569 8.066915 6.988646 4.187495 0.000000 36 H 8.614380 6.906996 4.888040 3.966108 5.164137 37 H 6.629613 9.734563 9.760597 5.038747 7.637795 38 H 4.579503 11.774319 11.295469 6.837422 8.519639 39 H 2.673077 14.055539 13.177142 9.006295 9.932721 40 H 2.673623 13.260143 11.200336 8.620721 8.181705 41 H 4.594420 10.786384 8.889163 6.293331 6.374664 42 H 11.046822 5.198009 2.576398 4.787174 6.238702 43 H 11.258286 4.795888 3.547991 4.770880 7.307972 36 37 38 39 40 36 H 0.000000 37 H 5.545250 0.000000 38 H 6.629608 2.244373 0.000000 39 H 8.328357 4.695405 2.451476 0.000000 40 H 6.510612 6.336547 4.950413 4.296911 0.000000 41 H 4.094717 4.788823 4.289265 4.949276 2.476211 42 H 2.497829 7.479645 8.878400 10.712742 8.886194 43 H 3.190453 6.905940 8.536655 10.561847 9.384576 41 42 43 41 H 0.000000 42 H 6.536711 0.000000 43 H 7.003347 1.775464 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196909 0.0637378 0.0615951 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0350701133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000083 -0.000170 0.000096 Rot= 1.000000 0.000003 -0.000006 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3380 2696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2753 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689357 A.U. after 6 cycles NFock= 6 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 0.000000469 -0.000005188 0.000005388 2 9 0.000017256 0.000011765 0.000003527 3 9 0.000017605 0.000003380 -0.000006385 4 8 0.000002359 -0.000006393 -0.000008849 5 1 -0.000004146 0.000001895 0.000002503 6 7 0.000007646 0.000000086 0.000014898 7 7 -0.000001411 0.000006208 -0.000010779 8 7 -0.000001320 0.000008979 0.000019543 9 7 0.000002483 0.000002338 -0.000002475 10 7 -0.000014427 0.000024684 0.000050960 11 6 -0.000003550 -0.000011581 -0.000007764 12 6 -0.000001538 0.000001261 -0.000023516 13 6 0.000019124 -0.000002013 -0.000004617 14 6 -0.000022448 0.000008289 0.000015197 15 6 0.000017826 -0.000010701 -0.000022441 16 6 0.000003226 0.000007919 0.000002039 17 6 -0.000025040 -0.000020706 -0.000006885 18 6 0.000009711 0.000014484 0.000004417 19 6 0.000008078 -0.000001669 0.000000558 20 6 -0.000026556 -0.000008180 0.000009092 21 6 0.000006601 0.000006749 0.000008544 22 6 -0.000001329 0.000007642 -0.000003363 23 6 -0.000004403 -0.000003853 -0.000005739 24 6 -0.000001026 -0.000004349 0.000003652 25 6 -0.000001199 -0.000005988 -0.000001013 26 6 -0.000004909 -0.000002534 0.000000274 27 6 -0.000003194 -0.000005549 0.000001861 28 6 0.000001075 0.000005286 -0.000000781 29 6 0.000002763 0.000001642 -0.000005418 30 6 0.000003609 0.000009870 0.000007146 31 6 0.000012738 -0.000030354 -0.000053443 32 1 -0.000000466 -0.000001016 0.000001800 33 1 -0.000001100 -0.000001895 0.000006408 34 1 0.000001210 0.000000735 -0.000000478 35 1 -0.000001467 -0.000002203 -0.000000152 36 1 -0.000003132 -0.000002825 0.000003209 37 1 -0.000000942 0.000003496 0.000001530 38 1 -0.000002916 0.000003080 -0.000000247 39 1 -0.000001091 0.000000199 -0.000001809 40 1 0.000000362 -0.000000775 -0.000000074 41 1 -0.000000970 -0.000001850 0.000000953 42 1 -0.000000703 -0.000001439 0.000001673 43 1 -0.000004860 0.000001074 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053443 RMS 0.000010946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058445 RMS 0.000005207 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.51D-08 DEPred=-2.28D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.10D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00296 0.00666 0.01062 0.01147 Eigenvalues --- 0.01447 0.01517 0.01630 0.01723 0.01803 Eigenvalues --- 0.01827 0.01857 0.02004 0.02068 0.02109 Eigenvalues --- 0.02119 0.02141 0.02171 0.02177 0.02206 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02347 Eigenvalues --- 0.02395 0.02476 0.02510 0.02529 0.02539 Eigenvalues --- 0.02648 0.02989 0.03521 0.04158 0.04687 Eigenvalues --- 0.05331 0.05581 0.05825 0.06574 0.06797 Eigenvalues --- 0.08565 0.09053 0.09261 0.11049 0.12878 Eigenvalues --- 0.13287 0.15520 0.15851 0.15980 0.15996 Eigenvalues --- 0.16000 0.16002 0.16008 0.16080 0.16193 Eigenvalues --- 0.16659 0.17699 0.17839 0.20365 0.21141 Eigenvalues --- 0.22030 0.22817 0.22949 0.23281 0.23506 Eigenvalues --- 0.23859 0.24169 0.24265 0.24688 0.24982 Eigenvalues --- 0.24996 0.25083 0.25770 0.25937 0.27692 Eigenvalues --- 0.29349 0.30300 0.30920 0.31361 0.32684 Eigenvalues --- 0.33266 0.33589 0.34416 0.34985 0.35022 Eigenvalues --- 0.35252 0.35299 0.35361 0.35418 0.35470 Eigenvalues --- 0.35476 0.35587 0.35681 0.35812 0.35929 Eigenvalues --- 0.35968 0.36177 0.36612 0.40400 0.42169 Eigenvalues --- 0.42741 0.43531 0.45955 0.46060 0.46347 Eigenvalues --- 0.46980 0.47399 0.48119 0.49430 0.49617 Eigenvalues --- 0.50001 0.50785 0.51869 0.52382 0.53891 Eigenvalues --- 0.54877 0.56134 0.57249 0.58726 0.61714 Eigenvalues --- 0.65039 0.65880 1.50283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.07279731D-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: 1.91463 -0.87403 -0.04060 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074572 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00001 -0.00002 0.00002 -0.00000 3.29563 R2 3.24136 -0.00000 0.00001 -0.00001 0.00001 3.24136 R3 2.54004 -0.00002 -0.00001 -0.00002 -0.00003 2.54001 R4 2.55843 0.00002 0.00001 0.00002 0.00003 2.55846 R5 1.85471 -0.00000 0.00003 -0.00001 0.00003 1.85474 R6 2.60701 0.00001 -0.00004 0.00002 -0.00002 2.60699 R7 2.55776 0.00000 -0.00003 0.00000 -0.00002 2.55774 R8 2.49598 -0.00001 -0.00003 -0.00000 -0.00003 2.49595 R9 2.56061 0.00001 0.00001 0.00001 0.00002 2.56063 R10 2.49288 -0.00000 0.00001 -0.00000 0.00001 2.49289 R11 2.53216 0.00001 0.00003 0.00001 0.00003 2.53219 R12 2.74684 0.00000 -0.00001 0.00001 0.00001 2.74684 R13 2.45470 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60321 0.00001 0.00000 0.00000 0.00001 2.60322 R15 2.18713 0.00006 -0.00001 0.00002 0.00001 2.18714 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R18 2.86513 0.00001 0.00002 0.00003 0.00004 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R20 2.06517 -0.00000 -0.00000 -0.00001 -0.00001 2.06516 R21 2.95694 -0.00001 0.00003 -0.00007 -0.00004 2.95690 R22 2.77539 0.00000 -0.00000 0.00001 0.00001 2.77540 R23 2.79712 -0.00000 0.00001 0.00001 0.00002 2.79713 R24 2.77852 -0.00001 -0.00003 -0.00000 -0.00003 2.77849 R25 2.98378 0.00001 0.00001 0.00003 0.00004 2.98382 R26 2.53971 0.00000 0.00001 -0.00000 0.00001 2.53971 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00000 2.04344 R28 2.73586 0.00001 -0.00001 0.00003 0.00002 2.73587 R29 2.54561 -0.00000 0.00000 -0.00001 -0.00001 2.54561 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51651 -0.00001 0.00001 -0.00001 -0.00000 2.51651 R32 2.79157 0.00000 -0.00000 0.00000 -0.00000 2.79157 R33 2.04993 -0.00000 -0.00000 -0.00000 -0.00001 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.04000 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R38 2.64278 0.00001 0.00001 0.00001 0.00002 2.64280 R39 2.61411 -0.00000 -0.00002 -0.00000 -0.00002 2.61409 R40 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R41 2.64255 0.00000 0.00001 0.00000 0.00001 2.64257 R42 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R43 2.64059 0.00000 -0.00000 0.00000 0.00000 2.64059 R44 2.70963 -0.00000 0.00000 -0.00001 -0.00000 2.70963 R45 2.61598 -0.00001 -0.00001 -0.00001 -0.00002 2.61596 R46 2.04821 -0.00000 0.00001 -0.00000 0.00001 2.04822 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00001 2.04571 A1 1.55330 0.00000 0.00002 -0.00000 0.00002 1.55331 A2 1.87000 -0.00000 -0.00000 0.00001 0.00001 1.87001 A3 1.79666 0.00001 0.00001 0.00000 0.00001 1.79667 A4 1.79584 0.00001 -0.00002 0.00004 0.00001 1.79585 A5 1.90750 -0.00001 0.00000 -0.00004 -0.00003 1.90747 A6 2.09488 0.00000 -0.00002 0.00001 -0.00000 2.09488 A7 2.28068 0.00001 0.00001 0.00002 0.00003 2.28071 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99834 -0.00001 0.00002 -0.00002 -0.00001 1.99833 A10 2.15900 0.00001 0.00001 0.00001 0.00003 2.15903 A11 2.12584 0.00000 -0.00003 0.00001 -0.00002 2.12582 A12 1.92640 0.00000 -0.00001 0.00002 0.00001 1.92641 A13 2.21160 0.00001 -0.00001 0.00002 0.00001 2.21160 A14 2.14518 -0.00001 0.00002 -0.00004 -0.00002 2.14516 A15 1.93175 -0.00000 0.00001 0.00002 0.00003 1.93178 A16 1.88884 0.00000 -0.00001 0.00001 -0.00001 1.88884 A17 1.90159 0.00000 0.00000 0.00001 0.00002 1.90160 A18 1.96045 -0.00000 0.00000 -0.00001 -0.00000 1.96045 A19 1.87456 -0.00000 -0.00001 -0.00003 -0.00004 1.87452 A20 1.90591 0.00000 0.00000 -0.00000 0.00000 1.90591 A21 1.97072 0.00000 0.00003 -0.00001 0.00002 1.97074 A22 2.00719 -0.00000 0.00000 -0.00002 -0.00001 2.00717 A23 2.00538 0.00000 -0.00001 0.00002 0.00001 2.00539 A24 2.12782 -0.00000 -0.00002 0.00000 -0.00002 2.12780 A25 2.10720 -0.00000 -0.00002 -0.00001 -0.00003 2.10717 A26 2.03378 -0.00000 -0.00000 0.00002 0.00002 2.03380 A27 2.15095 0.00000 0.00001 0.00006 0.00007 2.15102 A28 1.94454 0.00000 0.00001 -0.00002 -0.00001 1.94453 A29 2.08129 0.00000 -0.00001 -0.00003 -0.00004 2.08125 A30 2.10318 -0.00000 -0.00001 -0.00003 -0.00003 2.10314 A31 2.10111 0.00000 -0.00003 0.00001 -0.00002 2.10110 A32 2.08219 -0.00000 0.00001 -0.00001 -0.00000 2.08219 A33 2.09979 0.00000 0.00002 0.00000 0.00002 2.09981 A34 2.10836 0.00001 0.00001 0.00002 0.00003 2.10839 A35 2.07276 -0.00000 -0.00004 -0.00000 -0.00004 2.07272 A36 2.08573 -0.00001 0.00003 -0.00003 0.00001 2.08573 A37 2.02886 0.00000 0.00002 -0.00001 0.00000 2.02886 A38 2.06386 -0.00001 -0.00003 -0.00001 -0.00004 2.06382 A39 2.17429 0.00000 0.00002 0.00003 0.00004 2.17433 A40 2.13698 -0.00000 -0.00002 0.00001 -0.00001 2.13697 A41 2.05544 -0.00000 -0.00000 0.00002 0.00002 2.05545 A42 2.11701 -0.00000 -0.00001 -0.00000 -0.00002 2.11700 A43 2.10215 0.00000 0.00001 -0.00001 -0.00000 2.10215 A44 2.18887 0.00000 -0.00002 0.00001 -0.00001 2.18887 A45 2.02730 0.00000 0.00001 0.00002 0.00003 2.02733 A46 2.14867 0.00000 0.00003 -0.00001 0.00002 2.14869 A47 1.93130 0.00000 0.00002 0.00002 0.00004 1.93134 A48 1.93941 -0.00000 -0.00002 -0.00002 -0.00004 1.93937 A49 1.98899 -0.00000 -0.00001 -0.00000 -0.00001 1.98898 A50 2.19521 0.00000 -0.00000 0.00001 0.00001 2.19522 A51 2.09872 0.00000 0.00001 -0.00001 0.00000 2.09872 A52 1.93407 -0.00000 -0.00002 0.00001 -0.00002 1.93405 A53 2.10050 0.00000 0.00002 0.00001 0.00003 2.10053 A54 2.24861 -0.00000 0.00000 -0.00002 -0.00002 2.24859 A55 1.99319 0.00000 0.00001 -0.00000 0.00001 1.99320 A56 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A57 2.21257 -0.00000 -0.00001 0.00000 -0.00001 2.21256 A58 2.12062 -0.00000 -0.00000 -0.00000 -0.00001 2.12061 A59 2.08847 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07410 0.00000 0.00001 0.00000 0.00001 2.07411 A61 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A62 2.10121 0.00000 -0.00001 0.00001 -0.00000 2.10121 A63 2.07309 -0.00000 0.00001 -0.00000 0.00001 2.07309 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00001 -0.00000 0.00001 2.09919 A66 2.09341 0.00000 -0.00001 0.00001 -0.00000 2.09340 A67 2.09336 0.00000 -0.00000 0.00001 0.00000 2.09337 A68 2.09407 -0.00000 -0.00000 -0.00001 -0.00001 2.09406 A69 2.09575 0.00000 0.00001 -0.00000 0.00000 2.09576 A70 2.09072 -0.00000 0.00001 -0.00001 0.00000 2.09072 A71 2.09300 0.00000 -0.00001 0.00000 -0.00000 2.09299 A72 2.09947 0.00000 -0.00000 0.00000 0.00000 2.09947 A73 2.10871 -0.00000 -0.00001 0.00000 -0.00001 2.10870 A74 2.07588 -0.00000 -0.00001 -0.00000 -0.00001 2.07587 A75 2.09859 0.00000 0.00002 0.00000 0.00002 2.09861 A76 3.14127 0.00001 -0.00001 0.00004 0.00002 3.14129 A77 3.14192 -0.00000 -0.00000 -0.00001 -0.00001 3.14190 D1 0.00974 0.00000 -0.00012 0.00019 0.00007 0.00981 D2 3.12647 0.00000 -0.00008 0.00012 0.00004 3.12651 D3 -0.00851 -0.00000 0.00013 -0.00019 -0.00006 -0.00857 D4 3.13837 -0.00000 0.00014 -0.00006 0.00008 3.13845 D5 -0.81166 -0.00000 0.00017 -0.00008 0.00009 -0.81158 D6 1.73903 -0.00001 0.00019 -0.00012 0.00007 1.73910 D7 2.96015 0.00000 0.00018 -0.00009 0.00010 2.96024 D8 -0.00833 -0.00000 0.00012 -0.00014 -0.00001 -0.00834 D9 3.13385 -0.00000 0.00005 -0.00006 -0.00001 3.13384 D10 0.00798 0.00000 -0.00018 0.00022 0.00004 0.00802 D11 -3.13024 -0.00000 -0.00003 0.00000 -0.00003 -3.13027 D12 0.00016 0.00000 -0.00011 0.00015 0.00004 0.00020 D13 3.12659 0.00000 -0.00022 0.00020 -0.00003 3.12657 D14 0.00517 -0.00000 -0.00001 -0.00000 -0.00001 0.00516 D15 -3.13700 -0.00000 0.00006 -0.00007 -0.00002 -3.13701 D16 -0.00541 -0.00000 0.00019 -0.00024 -0.00005 -0.00546 D17 3.13296 -0.00000 0.00005 -0.00003 0.00001 3.13297 D18 -3.12970 -0.00001 0.00033 -0.00030 0.00002 -3.12968 D19 0.00867 -0.00000 0.00018 -0.00009 0.00009 0.00876 D20 -0.87375 0.00000 -0.00012 0.00009 -0.00003 -0.87378 D21 -3.02901 0.00000 -0.00012 0.00008 -0.00004 -3.02905 D22 1.18370 -0.00000 -0.00012 0.00007 -0.00005 1.18366 D23 2.24898 0.00000 -0.00026 0.00015 -0.00011 2.24887 D24 0.09372 0.00000 -0.00027 0.00015 -0.00012 0.09360 D25 -1.97675 -0.00000 -0.00027 0.00014 -0.00013 -1.97688 D26 -0.00811 -0.00000 0.00008 -0.00013 -0.00005 -0.00816 D27 -3.12635 -0.00000 0.00004 -0.00006 -0.00003 -3.12638 D28 0.00133 -0.00000 0.00002 -0.00003 -0.00000 0.00132 D29 -3.14004 0.00000 -0.00007 0.00003 -0.00004 -3.14007 D30 1.14689 -0.00000 -0.00007 0.00000 -0.00007 1.14682 D31 -1.35767 0.00000 -0.00010 0.00005 -0.00005 -1.35772 D32 -2.66585 -0.00000 -0.00008 0.00002 -0.00006 -2.66591 D33 -3.02292 -0.00000 -0.00007 0.00002 -0.00006 -3.02297 D34 0.75571 0.00000 -0.00010 0.00007 -0.00004 0.75567 D35 -0.55247 -0.00000 -0.00008 0.00003 -0.00004 -0.55251 D36 -0.92702 -0.00000 -0.00007 -0.00001 -0.00008 -0.92710 D37 2.85161 0.00000 -0.00010 0.00004 -0.00006 2.85155 D38 1.54343 -0.00000 -0.00008 0.00001 -0.00007 1.54336 D39 -0.04069 0.00000 -0.00000 0.00008 0.00008 -0.04061 D40 -2.56429 0.00000 -0.00003 -0.00002 -0.00005 -2.56434 D41 2.45172 0.00000 0.00003 0.00004 0.00007 2.45180 D42 -0.07188 -0.00000 0.00001 -0.00006 -0.00006 -0.07193 D43 0.09920 -0.00000 0.00004 -0.00002 0.00002 0.09923 D44 2.67049 0.00000 -0.00003 0.00002 -0.00001 2.67047 D45 -2.35888 -0.00000 0.00003 -0.00002 0.00001 -2.35887 D46 0.21240 -0.00000 -0.00004 0.00001 -0.00003 0.21237 D47 -2.86136 -0.00000 -0.00005 -0.00016 -0.00021 -2.86157 D48 0.29441 -0.00000 -0.00002 -0.00014 -0.00016 0.29425 D49 -0.26724 0.00000 -0.00002 -0.00005 -0.00007 -0.26731 D50 2.88853 0.00000 0.00001 -0.00002 -0.00002 2.88851 D51 2.30921 -0.00000 -0.00003 -0.00018 -0.00021 2.30900 D52 -0.81821 -0.00000 -0.00001 -0.00015 -0.00016 -0.81837 D53 0.04853 0.00000 0.00013 0.00013 0.00026 0.04880 D54 3.05149 0.00000 0.00009 0.00018 0.00027 3.05176 D55 -2.50248 0.00000 0.00011 0.00002 0.00013 -2.50235 D56 0.50048 0.00000 0.00006 0.00007 0.00014 0.50061 D57 1.21230 0.00000 0.00012 0.00016 0.00028 1.21258 D58 -2.06793 0.00000 0.00008 0.00020 0.00028 -2.06765 D59 -0.20931 0.00000 0.00003 0.00004 0.00007 -0.20923 D60 -2.56332 0.00000 -0.00000 0.00005 0.00005 -2.56326 D61 2.31521 -0.00000 0.00002 -0.00009 -0.00008 2.31514 D62 -0.03880 -0.00000 -0.00001 -0.00008 -0.00009 -0.03889 D63 3.13442 0.00000 -0.00000 0.00003 0.00003 3.13446 D64 -0.20279 -0.00000 0.00005 -0.00001 0.00004 -0.20275 D65 -0.02149 0.00000 -0.00003 0.00001 -0.00002 -0.02151 D66 2.92448 -0.00000 0.00002 -0.00003 -0.00001 2.92447 D67 -2.84314 0.00000 -0.00006 0.00001 -0.00004 -2.84318 D68 0.48183 -0.00000 -0.00010 0.00002 -0.00007 0.48176 D69 0.49008 0.00000 -0.00011 0.00005 -0.00006 0.49002 D70 -2.46813 -0.00000 -0.00015 0.00006 -0.00009 -2.46822 D71 -0.26239 -0.00000 0.00016 -0.00003 0.00012 -0.26226 D72 2.68285 -0.00000 0.00020 -0.00005 0.00014 2.68300 D73 2.75507 0.00000 -0.00018 0.00002 -0.00016 2.75490 D74 -0.24294 -0.00000 -0.00013 -0.00003 -0.00017 -0.24310 D75 -0.10051 0.00000 -0.00031 0.00000 -0.00031 -0.10082 D76 3.01478 0.00000 -0.00027 -0.00007 -0.00034 3.01444 D77 1.23646 -0.00000 -0.00030 -0.00005 -0.00034 1.23612 D78 -1.93144 -0.00000 -0.00025 -0.00012 -0.00037 -1.93180 D79 -2.69583 -0.00000 -0.00025 -0.00004 -0.00029 -2.69612 D80 0.41946 -0.00000 -0.00021 -0.00011 -0.00032 0.41914 D81 0.00603 0.00000 -0.00011 0.00017 0.00005 0.00608 D82 -3.13581 0.00000 -0.00001 0.00010 0.00009 -3.13572 D83 -3.14142 -0.00000 -0.00013 0.00002 -0.00010 -3.14152 D84 -0.00008 -0.00000 -0.00003 -0.00004 -0.00007 -0.00014 D85 -3.12636 -0.00000 -0.00074 -0.00018 -0.00092 -3.12729 D86 0.01527 -0.00000 -0.00075 -0.00018 -0.00093 0.01434 D87 0.01549 -0.00000 -0.00085 -0.00011 -0.00096 0.01453 D88 -3.12606 -0.00000 -0.00086 -0.00011 -0.00097 -3.12703 D89 -3.14077 -0.00000 -0.00005 -0.00001 -0.00006 -3.14083 D90 0.00191 -0.00000 -0.00010 -0.00002 -0.00012 0.00178 D91 0.00078 -0.00000 -0.00005 -0.00001 -0.00005 0.00072 D92 -3.13973 -0.00000 -0.00010 -0.00002 -0.00011 -3.13985 D93 3.14117 0.00000 0.00004 0.00001 0.00005 3.14122 D94 -0.00026 0.00000 0.00004 0.00000 0.00005 -0.00021 D95 -0.00038 0.00000 0.00004 0.00000 0.00004 -0.00033 D96 3.14138 0.00000 0.00004 0.00000 0.00004 3.14142 D97 -0.00062 0.00000 0.00002 0.00000 0.00003 -0.00059 D98 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D99 3.13991 0.00000 0.00007 0.00001 0.00009 3.13999 D100 -0.00107 0.00000 0.00005 0.00001 0.00006 -0.00102 D101 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D102 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.14104 0.00000 0.00004 0.00001 0.00004 3.14108 D104 -0.00011 0.00000 0.00003 0.00000 0.00003 -0.00008 D105 0.00034 -0.00000 -0.00002 -0.00000 -0.00002 0.00032 D106 -3.14158 -0.00000 -0.00002 -0.00000 -0.00002 -3.14159 D107 3.14149 -0.00000 -0.00001 -0.00000 -0.00001 3.14147 D108 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D109 -0.00018 -0.00000 -0.00001 0.00000 -0.00000 -0.00018 D110 3.14125 0.00000 -0.00000 0.00000 -0.00000 3.14125 D111 -3.14144 -0.00000 -0.00001 -0.00000 -0.00001 -3.14145 D112 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004222 0.000006 NO RMS Displacement 0.000746 0.000004 NO Predicted change in Energy=-1.535778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714077 5.283697 7.308798 2 9 0 -1.129777 7.888834 3.768794 3 9 0 3.827931 9.716360 3.934581 4 8 0 3.136660 5.680734 4.876805 5 1 0 3.379924 5.429888 3.959628 6 7 0 5.335166 7.391421 0.973647 7 7 0 4.509802 5.992181 2.527271 8 7 0 5.002843 7.109484 3.114331 9 7 0 2.012798 7.548714 8.470342 10 7 0 -0.432860 9.366707 15.445348 11 6 0 4.729383 6.211908 1.245188 12 6 0 5.485006 7.929448 2.170552 13 6 0 4.930879 7.264975 4.557765 14 6 0 3.525237 6.992205 5.056342 15 6 0 2.378209 8.047072 4.915125 16 6 0 1.040245 7.524929 4.557144 17 6 0 0.085459 8.355164 4.104025 18 6 0 0.279156 9.786449 4.203619 19 6 0 1.555281 10.217514 4.186181 20 6 0 2.588353 9.399177 4.377104 21 6 0 3.030704 7.620568 6.288256 22 6 0 2.280719 6.932291 7.358779 23 6 0 1.074494 5.487395 8.887260 24 6 0 1.326088 6.745393 9.353963 25 6 0 0.940820 7.292914 10.667814 26 6 0 0.257421 6.517576 11.611163 27 6 0 -0.098065 7.045685 12.839292 28 6 0 0.228204 8.370325 13.146472 29 6 0 0.911057 9.154794 12.213260 30 6 0 1.261483 8.616185 10.987124 31 6 0 -0.137655 8.921888 14.418446 32 1 0 4.442607 5.496753 0.487614 33 1 0 5.924424 8.889690 2.396315 34 1 0 0.834502 6.470079 4.676551 35 1 0 -0.578722 10.405890 4.458848 36 1 0 3.636098 8.425710 6.690723 37 1 0 0.559761 4.674272 9.376381 38 1 0 -0.002215 5.488758 11.390734 39 1 0 -0.627246 6.437093 13.563228 40 1 0 1.163770 10.181463 12.451714 41 1 0 1.790307 9.217428 10.258600 42 1 0 5.270592 8.264694 4.808768 43 1 0 5.592077 6.532289 5.027107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.235062 0.000000 3 F 5.958374 5.286417 0.000000 4 O 2.845342 4.930099 4.201419 0.000000 5 H 3.743442 5.140062 4.309893 0.981487 0.000000 6 N 7.595323 7.060861 4.055149 4.795261 4.072673 7 N 5.583998 6.078119 4.039181 2.739130 1.909043 8 N 5.634095 6.216489 2.974732 2.937734 2.483835 9 N 2.562952 5.665335 5.344766 4.203085 5.167689 10 N 9.353275 11.790323 12.279021 11.748275 12.726258 11 C 6.835277 6.596243 4.508507 4.000945 3.130620 12 C 6.900832 6.805247 3.008447 4.230278 3.725582 13 C 4.673485 6.143552 2.759374 2.414711 2.476040 14 C 3.357508 4.912319 2.961586 1.379559 1.914349 15 C 3.715775 3.693925 2.418612 2.485210 2.960753 16 C 3.612308 2.337289 3.600160 2.810372 3.196923 17 C 4.728305 1.344114 3.985933 4.130325 4.408127 18 C 5.654724 2.403145 3.559649 5.047316 5.352935 19 C 5.841105 3.578618 2.340810 4.853874 5.128549 20 C 5.127998 4.059024 1.353877 3.791723 4.068922 21 C 2.869840 4.871269 3.250800 2.401328 3.216138 22 C 1.743973 5.043258 4.676541 2.908474 3.875525 23 C 1.715256 6.068313 7.070686 4.513719 5.440577 24 C 2.543578 6.207483 6.667501 4.945362 5.920105 25 C 3.989720 7.227653 7.716536 6.399736 7.376981 26 C 4.706872 8.081300 9.050451 7.371695 8.335411 27 C 6.080692 9.167839 10.091572 8.702168 9.672416 28 C 6.768569 9.487718 9.981422 9.169537 10.147789 29 C 6.299522 8.779332 8.795455 8.417004 9.385769 30 C 4.984014 7.638812 7.585209 7.033431 8.001624 31 C 8.198319 10.745539 11.236925 10.595712 11.573863 32 H 7.349750 6.894901 5.483110 4.583050 3.631618 33 H 7.406936 7.255837 2.728540 4.921571 4.570411 34 H 3.018257 2.587524 4.477664 2.441945 2.841681 35 H 6.294125 2.667472 4.490979 6.025433 6.378142 36 H 3.734759 5.616001 3.049409 3.327856 4.061952 37 H 2.445147 6.680792 8.106588 5.282003 6.153494 38 H 4.432821 8.070051 9.388123 7.233302 8.164782 39 H 6.777168 9.914183 11.104640 9.496999 10.454712 40 H 7.123239 9.268744 8.936198 9.029291 9.980197 41 H 4.917457 7.239451 6.662887 6.579102 7.519933 42 H 5.271176 6.495194 2.225491 3.351887 3.511665 43 H 4.669473 6.971864 3.800544 2.603230 2.692289 6 7 8 9 10 6 N 0.000000 7 N 2.247853 0.000000 8 N 2.184595 1.355026 0.000000 9 N 8.201421 6.631586 6.149809 0.000000 10 N 15.703567 14.237067 13.663671 7.611639 0.000000 11 C 1.353498 1.319178 2.091440 7.833884 15.435221 12 C 1.320797 2.198015 1.339978 7.203371 14.605036 13 C 3.609064 2.433150 1.453567 4.889168 12.317729 14 C 4.483705 2.892338 2.443047 3.775258 11.368212 15 C 4.970786 3.803697 3.318227 3.608526 10.978577 16 C 5.595143 4.302038 4.237509 4.032313 11.140699 17 C 6.187689 5.257819 5.168354 4.840426 11.398135 18 C 6.460040 5.924946 5.537681 5.120341 11.272072 19 C 5.709177 5.416144 4.763864 5.068121 11.464965 20 C 4.812441 4.326832 3.559080 4.528805 11.473221 21 C 5.797251 4.357108 3.771516 2.408900 9.944728 22 C 7.092979 5.403340 5.045462 1.298974 8.870316 23 C 9.187161 7.246076 7.168668 2.302884 7.767219 24 C 9.312344 7.570145 7.251489 1.377564 6.860770 25 C 10.644099 8.983206 8.578390 2.458343 5.386320 26 C 11.819638 10.043699 9.750155 3.742906 4.826491 27 C 13.055001 11.343725 10.981720 4.878165 3.505818 28 C 13.236955 11.694233 11.181715 5.072081 2.591257 29 C 12.207011 10.806085 10.184130 4.219331 3.506767 30 C 10.879552 9.434304 8.845834 2.835164 4.828027 31 C 14.596463 13.098935 12.549603 6.472248 1.157384 32 H 2.150036 2.100039 3.132796 8.592932 16.201251 33 H 2.148492 3.227051 2.129318 7.347982 14.523080 34 H 5.900538 4.284347 4.497159 4.116392 11.223353 35 H 7.497181 7.007489 6.620263 5.565206 11.036502 36 H 6.053226 4.900995 4.048582 2.563449 9.699761 37 H 10.039588 8.015612 8.055092 3.345839 7.735412 38 H 11.858476 9.958550 9.806946 4.102729 5.627064 39 H 13.962759 12.181115 11.888206 5.843202 3.487521 40 H 12.527207 11.280097 10.552831 4.848044 3.489255 41 H 10.104983 8.807459 8.111991 2.456008 5.645096 42 H 3.933819 3.308829 2.068168 4.953077 12.119432 43 H 4.151464 2.777088 2.083042 5.069539 12.364204 11 12 13 14 15 11 C 0.000000 12 C 2.092177 0.000000 13 C 3.481770 2.539167 0.000000 14 C 4.072312 3.612049 1.516183 0.000000 15 C 4.729089 4.147132 2.693605 1.564723 0.000000 16 C 5.128627 5.061162 3.899309 2.590015 1.480180 17 C 5.859396 5.751058 4.987233 3.820554 2.451429 18 C 6.429166 5.889202 5.302998 4.367147 2.817392 19 C 5.896545 4.974007 4.500025 3.878211 2.432979 20 C 4.954956 3.926777 3.174096 2.670698 1.470312 21 C 5.504759 4.803592 2.594554 1.468678 1.578970 22 C 6.625021 6.178954 3.870362 2.617944 2.687691 23 C 8.502024 8.398239 6.064324 4.790254 4.901988 24 C 8.810179 8.384508 6.022291 4.833914 4.743903 25 C 10.213112 9.657032 7.297537 6.185326 5.977313 26 C 11.293596 10.883297 8.494129 7.339590 7.188465 27 C 12.586607 12.073679 9.691339 8.585190 8.362244 28 C 12.905810 12.177815 9.854077 8.844199 8.513642 29 C 11.980767 11.103084 8.850818 7.920366 7.526112 30 C 10.616600 9.800087 7.525084 6.552562 6.200011 31 C 14.302684 13.513333 11.210193 10.236672 9.869549 32 H 1.080558 3.136380 4.464432 4.893998 5.510782 33 H 3.150196 1.079872 2.880746 4.053676 4.430581 34 H 5.197211 5.480600 4.174479 2.767112 2.219652 35 H 7.489531 6.938145 6.342778 5.371473 3.809941 36 H 5.979134 4.908837 2.751958 2.176793 2.208710 37 H 9.266411 9.315481 7.002676 5.729713 5.880930 38 H 11.217980 11.003559 8.612771 7.404579 7.358322 39 H 13.434221 13.014600 10.614918 9.482530 9.295939 40 H 12.411978 11.377476 9.220165 8.392820 7.926580 41 H 9.945497 8.984777 6.795203 5.918200 5.501645 42 H 4.148005 2.668061 1.085286 2.174117 2.902508 43 H 3.892274 3.181733 1.092837 2.117594 3.554723 16 17 18 19 20 16 C 0.000000 17 C 1.343958 0.000000 18 C 2.412200 1.447762 0.000000 19 C 2.766386 2.373916 1.347078 0.000000 20 C 2.437594 2.725623 2.347865 1.331677 0.000000 21 C 2.639663 3.739648 4.075263 3.652358 2.647947 22 C 3.120761 4.175782 4.701861 4.624319 3.882080 23 C 4.785669 5.664065 6.407099 6.686205 6.159166 24 C 4.868147 5.629598 6.072078 6.230099 5.779707 25 C 6.115881 6.703980 6.959980 7.137396 6.835477 26 C 7.168455 7.730680 8.096771 8.396686 8.128252 27 C 8.373732 8.834778 9.068016 9.363246 9.185009 28 C 8.668948 9.043586 9.054425 9.244461 9.139511 29 C 7.828745 8.190281 8.059319 8.122709 8.017380 30 C 6.525674 6.987719 6.953446 6.993096 6.787195 31 C 10.029168 10.332388 10.259819 10.451982 10.415732 32 H 5.678965 6.343002 7.038786 6.655947 5.813373 33 H 5.512437 6.107005 5.994963 4.904706 3.913115 34 H 1.081339 2.107699 3.395641 3.847500 3.427138 35 H 3.306154 2.184609 1.088487 2.159584 3.324232 36 H 3.478795 4.393520 4.393900 3.716597 2.719971 37 H 5.619800 6.447609 7.278087 7.658771 7.171659 38 H 7.206293 7.830714 8.378778 8.757426 8.437620 39 H 9.223527 9.677988 9.982084 10.343308 10.173440 40 H 8.330466 8.612900 8.304797 8.274879 8.236549 41 H 5.994477 6.444285 6.266590 6.158708 5.938174 42 H 4.301907 5.233589 5.253226 4.243189 2.944111 43 H 4.682454 5.873482 6.284491 5.530259 4.202846 21 22 23 24 25 21 C 0.000000 22 C 1.477234 0.000000 23 C 3.889989 2.424657 0.000000 24 C 3.615274 2.219687 1.365163 0.000000 25 C 4.863692 3.588188 2.539319 1.474590 0.000000 26 C 6.102543 4.727420 3.024653 2.507768 1.399318 27 C 7.282565 5.975575 4.407007 3.777023 2.419859 28 C 7.446561 6.306993 5.212330 4.269529 2.795064 29 C 6.477069 5.511940 4.953665 3.762053 2.419893 30 C 5.118667 4.127860 3.772760 2.484201 1.398510 31 C 8.822240 7.723078 6.622618 5.703391 4.228937 32 H 6.336522 7.344892 9.049770 9.480714 10.914448 33 H 5.013132 6.460189 8.788049 8.611130 9.787936 34 H 2.957113 3.082130 4.330512 4.711224 6.048437 35 H 4.912505 5.352746 6.821698 6.402320 7.109915 36 H 1.084774 2.124535 4.474403 3.905440 4.936092 37 H 4.931809 3.482968 1.079517 2.208461 2.944536 38 H 6.307019 4.853065 2.725194 2.737144 2.160303 39 H 8.228391 6.869983 5.065818 4.650642 3.402158 40 H 6.930501 6.143508 5.894708 4.629146 3.402311 41 H 4.455579 3.724422 4.038083 2.672981 2.143091 42 H 2.760594 4.149360 6.477247 6.206946 7.349809 43 H 3.055402 4.069617 6.033335 6.079947 7.350531 26 27 28 29 30 26 C 0.000000 27 C 1.383318 0.000000 28 C 2.406389 1.398386 0.000000 29 C 2.782926 2.420451 1.397342 0.000000 30 C 2.408677 2.783050 2.406428 1.384307 0.000000 31 C 3.717209 2.452638 1.433873 2.452935 3.718200 32 H 11.928588 13.250692 13.647905 12.780606 11.405705 33 H 11.074984 12.195347 12.177132 11.026175 9.778538 34 H 6.958744 8.235978 8.701614 8.000970 6.679177 35 H 8.183748 9.041784 8.959323 7.994722 7.014826 36 H 6.266351 7.324844 7.300240 6.201276 4.912651 37 H 2.912632 4.248303 5.290021 5.314731 4.315737 38 H 1.083729 2.128739 3.382180 3.866580 3.397151 39 H 2.144684 1.083743 2.154731 3.402159 3.866788 40 H 3.866790 3.402286 2.153646 1.083870 2.145849 41 H 3.386498 3.865538 3.390804 2.144224 1.082541 42 H 8.628840 9.736414 9.744441 8.638537 7.373505 43 H 8.473993 9.678404 9.903211 8.968292 7.656269 31 32 33 34 35 31 C 0.000000 32 H 15.059165 0.000000 33 H 13.464081 4.165446 0.000000 34 H 10.092619 5.613643 6.079580 0.000000 35 H 10.079206 8.067470 6.988834 4.187506 0.000000 36 H 8.614239 6.907084 4.888113 3.966146 5.164019 37 H 6.629558 9.734637 9.760670 5.038731 7.637390 38 H 4.579495 11.774317 11.295617 6.836909 8.518309 39 H 2.673070 14.055580 13.177236 9.006154 9.931940 40 H 2.673625 13.260353 11.200158 8.621829 8.183676 41 H 4.594421 10.786579 8.888974 6.294502 6.376666 42 H 11.046581 5.198022 2.576441 4.787172 6.238721 43 H 11.257764 4.795896 3.548079 4.770878 7.307973 36 37 38 39 40 36 H 0.000000 37 H 5.545259 0.000000 38 H 6.629714 2.244286 0.000000 39 H 8.328386 4.695339 2.451476 0.000000 40 H 6.510307 6.336533 4.950423 4.296918 0.000000 41 H 4.094327 4.788823 4.289271 4.949282 2.476219 42 H 2.497849 7.479716 8.878659 10.712851 8.885641 43 H 3.190378 6.905984 8.537025 10.561931 9.383558 41 42 43 41 H 0.000000 42 H 6.536111 0.000000 43 H 7.002281 1.775459 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196728 0.0637353 0.0615951 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0197565937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000343 -0.000381 0.000246 Rot= 1.000000 0.000008 -0.000008 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2577 1357. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689360 A.U. after 6 cycles NFock= 6 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 -0.000004988 -0.000008839 0.000002742 2 9 0.000006810 0.000002934 0.000000189 3 9 0.000008129 -0.000002895 -0.000000984 4 8 0.000007912 -0.000017284 -0.000020389 5 1 -0.000007376 0.000006289 0.000014680 6 7 0.000007927 0.000005766 -0.000000359 7 7 0.000000095 0.000005366 -0.000007413 8 7 -0.000008417 0.000008407 0.000001363 9 7 -0.000000547 0.000002737 0.000000139 10 7 -0.000009803 0.000017010 0.000036160 11 6 -0.000009890 -0.000021149 0.000006766 12 6 0.000004241 0.000000896 0.000004196 13 6 0.000008355 -0.000003208 -0.000002796 14 6 -0.000011023 0.000021788 0.000004294 15 6 0.000012149 -0.000014537 -0.000013790 16 6 -0.000001276 0.000013859 0.000001795 17 6 -0.000010585 -0.000013674 -0.000004261 18 6 0.000008071 0.000011776 0.000006361 19 6 0.000004207 -0.000001599 -0.000006200 20 6 -0.000009947 0.000001227 0.000006265 21 6 0.000004019 -0.000001243 0.000007723 22 6 0.000001898 0.000004050 -0.000000843 23 6 0.000003660 0.000001579 -0.000006857 24 6 -0.000003530 -0.000000870 0.000002850 25 6 0.000000795 0.000001163 -0.000000629 26 6 -0.000000882 -0.000001701 -0.000007977 27 6 -0.000004185 0.000003021 0.000010274 28 6 -0.000000515 -0.000001635 -0.000000309 29 6 0.000001172 0.000007662 0.000002892 30 6 0.000000814 -0.000006527 -0.000000357 31 6 0.000008101 -0.000020995 -0.000039283 32 1 -0.000000096 -0.000000508 -0.000000342 33 1 -0.000001059 0.000000543 0.000006004 34 1 0.000000561 -0.000000174 -0.000002105 35 1 0.000001816 -0.000000409 0.000001725 36 1 -0.000001518 -0.000000191 0.000000617 37 1 -0.000000383 0.000001265 -0.000000783 38 1 -0.000002735 0.000002462 0.000000133 39 1 -0.000000546 0.000000812 -0.000002235 40 1 -0.000000160 -0.000002903 -0.000000308 41 1 -0.000000027 -0.000000353 -0.000000265 42 1 -0.000001491 0.000000712 0.000002012 43 1 0.000000249 -0.000000632 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039283 RMS 0.000008272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041186 RMS 0.000004370 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.10D-08 DEPred=-1.54D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.26D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00241 0.00590 0.01043 0.01118 Eigenvalues --- 0.01451 0.01525 0.01603 0.01739 0.01803 Eigenvalues --- 0.01835 0.01858 0.01985 0.02096 0.02119 Eigenvalues --- 0.02139 0.02154 0.02170 0.02176 0.02206 Eigenvalues --- 0.02209 0.02227 0.02235 0.02239 0.02347 Eigenvalues --- 0.02396 0.02482 0.02523 0.02538 0.02546 Eigenvalues --- 0.02643 0.02998 0.03576 0.04349 0.04694 Eigenvalues --- 0.05415 0.05587 0.05804 0.06558 0.06937 Eigenvalues --- 0.08500 0.08919 0.09263 0.11079 0.12774 Eigenvalues --- 0.13252 0.15578 0.15847 0.15988 0.15999 Eigenvalues --- 0.16000 0.16006 0.16015 0.16049 0.16156 Eigenvalues --- 0.16654 0.17774 0.18080 0.20353 0.21169 Eigenvalues --- 0.22045 0.22757 0.22967 0.23078 0.23507 Eigenvalues --- 0.23992 0.24057 0.24344 0.24758 0.24996 Eigenvalues --- 0.25024 0.25420 0.25908 0.25985 0.27979 Eigenvalues --- 0.29101 0.30151 0.31160 0.31715 0.32643 Eigenvalues --- 0.33263 0.33656 0.34428 0.35000 0.35100 Eigenvalues --- 0.35253 0.35313 0.35335 0.35427 0.35475 Eigenvalues --- 0.35483 0.35587 0.35678 0.35810 0.35904 Eigenvalues --- 0.35970 0.36145 0.36487 0.40377 0.42181 Eigenvalues --- 0.42714 0.42958 0.45837 0.46031 0.46607 Eigenvalues --- 0.46923 0.47748 0.48247 0.49608 0.49774 Eigenvalues --- 0.50378 0.51156 0.51944 0.52436 0.54471 Eigenvalues --- 0.55216 0.56277 0.58492 0.59650 0.64800 Eigenvalues --- 0.65675 0.75053 1.37132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.64130722D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24461 -1.24461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088424 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29563 0.00001 -0.00000 0.00001 0.00001 3.29564 R2 3.24136 -0.00000 0.00001 -0.00001 -0.00000 3.24136 R3 2.54001 -0.00001 -0.00004 0.00000 -0.00004 2.53997 R4 2.55846 0.00001 0.00004 -0.00000 0.00004 2.55849 R5 1.85474 -0.00002 0.00004 -0.00003 0.00000 1.85474 R6 2.60699 0.00001 -0.00002 0.00002 -0.00000 2.60699 R7 2.55774 0.00002 -0.00003 0.00003 0.00000 2.55774 R8 2.49595 0.00001 -0.00004 0.00001 -0.00003 2.49592 R9 2.56063 0.00000 0.00002 -0.00000 0.00002 2.56064 R10 2.49289 -0.00001 0.00001 -0.00002 -0.00000 2.49288 R11 2.53219 -0.00001 0.00004 -0.00002 0.00002 2.53222 R12 2.74684 -0.00001 0.00001 -0.00002 -0.00001 2.74683 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00001 -0.00000 0.00001 2.60322 R15 2.18714 0.00004 0.00002 0.00001 0.00003 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04066 0.00000 -0.00001 0.00000 -0.00000 2.04066 R18 2.86517 -0.00001 0.00006 -0.00003 0.00002 2.86520 R19 2.05089 0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00001 0.00000 -0.00001 2.06515 R21 2.95690 -0.00001 -0.00005 -0.00002 -0.00008 2.95682 R22 2.77540 -0.00000 0.00002 -0.00002 -0.00000 2.77540 R23 2.79713 -0.00000 0.00002 -0.00001 0.00001 2.79715 R24 2.77849 -0.00000 -0.00004 0.00000 -0.00003 2.77845 R25 2.98382 0.00000 0.00005 0.00001 0.00006 2.98388 R26 2.53971 -0.00000 0.00001 -0.00001 0.00000 2.53972 R27 2.04344 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73587 0.00001 0.00002 0.00001 0.00003 2.73590 R29 2.54561 -0.00000 -0.00001 0.00000 -0.00001 2.54560 R30 2.05694 -0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51651 -0.00000 -0.00000 -0.00000 -0.00000 2.51650 R32 2.79157 -0.00000 -0.00000 -0.00001 -0.00001 2.79156 R33 2.04992 -0.00000 -0.00001 0.00000 -0.00001 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57979 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00001 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64433 -0.00000 0.00001 -0.00000 0.00000 2.64433 R38 2.64280 -0.00000 0.00003 -0.00001 0.00002 2.64282 R39 2.61409 0.00001 -0.00002 0.00001 -0.00001 2.61408 R40 2.04795 -0.00000 -0.00000 -0.00000 -0.00001 2.04794 R41 2.64257 -0.00000 0.00002 -0.00001 0.00001 2.64257 R42 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R43 2.64059 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70963 -0.00000 -0.00000 -0.00000 -0.00001 2.70962 R45 2.61596 0.00000 -0.00002 0.00001 -0.00001 2.61595 R46 2.04822 -0.00000 0.00001 -0.00001 0.00000 2.04822 R47 2.04571 0.00000 -0.00001 0.00000 -0.00001 2.04570 A1 1.55331 -0.00000 0.00002 -0.00002 0.00000 1.55332 A2 1.87001 -0.00000 0.00001 -0.00002 -0.00001 1.87000 A3 1.79667 0.00000 0.00002 0.00001 0.00003 1.79670 A4 1.79585 0.00000 0.00002 -0.00001 0.00001 1.79585 A5 1.90747 0.00000 -0.00004 0.00003 -0.00001 1.90746 A6 2.09488 -0.00001 -0.00000 -0.00002 -0.00002 2.09486 A7 2.28071 0.00000 0.00004 -0.00001 0.00003 2.28074 A8 1.95517 -0.00000 0.00000 -0.00001 -0.00001 1.95517 A9 1.99833 -0.00001 -0.00001 -0.00001 -0.00002 1.99832 A10 2.15903 0.00000 0.00003 -0.00000 0.00003 2.15906 A11 2.12582 0.00000 -0.00002 0.00001 -0.00001 2.12581 A12 1.92641 -0.00000 0.00002 -0.00003 -0.00001 1.92640 A13 2.21160 0.00001 0.00001 0.00003 0.00004 2.21164 A14 2.14516 -0.00000 -0.00002 -0.00000 -0.00002 2.14514 A15 1.93178 -0.00001 0.00004 -0.00007 -0.00003 1.93175 A16 1.88884 0.00001 -0.00001 0.00002 0.00001 1.88885 A17 1.90160 0.00000 0.00002 -0.00000 0.00002 1.90162 A18 1.96045 0.00000 -0.00000 0.00001 0.00000 1.96045 A19 1.87452 0.00000 -0.00005 0.00003 -0.00002 1.87450 A20 1.90591 -0.00000 0.00000 0.00001 0.00001 1.90592 A21 1.97074 -0.00000 0.00002 -0.00002 0.00000 1.97074 A22 2.00717 0.00000 -0.00001 0.00004 0.00003 2.00720 A23 2.00539 0.00000 0.00002 -0.00002 0.00000 2.00539 A24 2.12780 -0.00001 -0.00002 -0.00002 -0.00004 2.12776 A25 2.10717 -0.00000 -0.00004 0.00002 -0.00002 2.10715 A26 2.03380 0.00000 0.00002 0.00003 0.00006 2.03386 A27 2.15102 -0.00000 0.00008 -0.00005 0.00004 2.15106 A28 1.94453 -0.00000 -0.00002 0.00000 -0.00001 1.94451 A29 2.08125 0.00000 -0.00004 0.00001 -0.00003 2.08122 A30 2.10314 -0.00000 -0.00004 0.00000 -0.00004 2.10310 A31 2.10110 0.00000 -0.00002 0.00001 -0.00001 2.10109 A32 2.08219 -0.00000 -0.00000 -0.00000 -0.00001 2.08219 A33 2.09981 -0.00000 0.00002 -0.00001 0.00001 2.09982 A34 2.10839 0.00000 0.00004 -0.00000 0.00004 2.10843 A35 2.07272 0.00000 -0.00005 0.00003 -0.00002 2.07270 A36 2.08573 -0.00001 0.00001 -0.00002 -0.00001 2.08572 A37 2.02886 0.00000 0.00000 -0.00000 0.00000 2.02886 A38 2.06382 -0.00000 -0.00005 0.00001 -0.00004 2.06378 A39 2.17433 0.00000 0.00005 -0.00001 0.00004 2.17437 A40 2.13697 -0.00000 -0.00001 -0.00001 -0.00002 2.13695 A41 2.05545 -0.00001 0.00002 -0.00003 -0.00001 2.05544 A42 2.11700 0.00000 -0.00002 0.00001 -0.00000 2.11699 A43 2.10215 0.00000 -0.00000 0.00001 0.00001 2.10215 A44 2.18887 0.00001 -0.00001 -0.00001 -0.00002 2.18885 A45 2.02733 -0.00000 0.00004 -0.00000 0.00004 2.02737 A46 2.14869 0.00001 0.00003 0.00000 0.00003 2.14872 A47 1.93134 -0.00000 0.00005 -0.00002 0.00003 1.93137 A48 1.93937 -0.00000 -0.00005 0.00002 -0.00003 1.93935 A49 1.98898 0.00000 -0.00001 0.00001 0.00000 1.98898 A50 2.19522 0.00000 0.00001 -0.00001 -0.00000 2.19522 A51 2.09872 -0.00000 0.00000 -0.00000 0.00000 2.09872 A52 1.93405 0.00000 -0.00002 0.00002 -0.00000 1.93405 A53 2.10053 -0.00000 0.00004 -0.00002 0.00002 2.10055 A54 2.24859 -0.00000 -0.00002 -0.00000 -0.00002 2.24857 A55 1.99320 -0.00000 0.00001 -0.00001 0.00001 1.99321 A56 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A57 2.21256 0.00000 -0.00002 0.00001 -0.00000 2.21255 A58 2.12061 0.00000 -0.00001 0.00001 -0.00000 2.12061 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00001 -0.00001 0.00000 2.07411 A61 2.10888 0.00000 -0.00001 0.00000 -0.00000 2.10888 A62 2.10121 0.00000 -0.00000 0.00001 0.00000 2.10122 A63 2.07309 -0.00000 0.00001 -0.00001 -0.00000 2.07309 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00001 -0.00000 0.00000 2.09920 A66 2.09340 0.00000 -0.00000 0.00000 -0.00000 2.09340 A67 2.09337 0.00000 0.00001 0.00000 0.00001 2.09337 A68 2.09406 -0.00000 -0.00001 -0.00000 -0.00001 2.09405 A69 2.09576 0.00000 0.00001 -0.00000 0.00000 2.09576 A70 2.09072 -0.00000 0.00000 -0.00001 -0.00000 2.09072 A71 2.09299 0.00000 -0.00001 0.00000 -0.00000 2.09299 A72 2.09947 0.00000 0.00000 0.00000 0.00000 2.09948 A73 2.10870 0.00000 -0.00001 0.00001 -0.00000 2.10870 A74 2.07587 -0.00000 -0.00001 -0.00000 -0.00001 2.07586 A75 2.09861 -0.00000 0.00002 -0.00001 0.00001 2.09862 A76 3.14129 0.00000 0.00003 0.00002 0.00005 3.14134 A77 3.14190 0.00000 -0.00002 0.00004 0.00002 3.14192 D1 0.00981 0.00000 0.00008 -0.00014 -0.00006 0.00975 D2 3.12651 0.00000 0.00005 -0.00007 -0.00001 3.12650 D3 -0.00857 -0.00000 -0.00008 0.00016 0.00008 -0.00849 D4 3.13845 0.00000 0.00009 0.00006 0.00015 3.13860 D5 -0.81158 -0.00000 0.00011 -0.00006 0.00005 -0.81153 D6 1.73910 -0.00001 0.00008 -0.00007 0.00002 1.73912 D7 2.96024 0.00000 0.00012 -0.00004 0.00008 2.96032 D8 -0.00834 -0.00000 -0.00002 0.00001 -0.00001 -0.00836 D9 3.13384 -0.00000 -0.00002 0.00001 -0.00001 3.13383 D10 0.00802 0.00000 0.00005 -0.00002 0.00003 0.00805 D11 -3.13027 0.00000 -0.00004 0.00003 -0.00001 -3.13028 D12 0.00020 0.00000 0.00005 -0.00002 0.00002 0.00022 D13 3.12657 0.00000 -0.00003 0.00006 0.00003 3.12660 D14 0.00516 -0.00000 -0.00002 0.00001 -0.00001 0.00515 D15 -3.13701 -0.00000 -0.00002 0.00001 -0.00001 -3.13702 D16 -0.00546 -0.00000 -0.00006 0.00003 -0.00003 -0.00550 D17 3.13297 -0.00000 0.00002 -0.00002 0.00000 3.13297 D18 -3.12968 -0.00000 0.00003 -0.00007 -0.00004 -3.12972 D19 0.00876 -0.00000 0.00011 -0.00011 -0.00000 0.00875 D20 -0.87378 -0.00000 -0.00004 0.00002 -0.00001 -0.87379 D21 -3.02905 0.00000 -0.00005 0.00004 -0.00001 -3.02906 D22 1.18366 -0.00000 -0.00006 0.00002 -0.00004 1.18361 D23 2.24887 0.00000 -0.00014 0.00013 -0.00001 2.24886 D24 0.09360 0.00000 -0.00015 0.00015 -0.00000 0.09360 D25 -1.97688 0.00000 -0.00016 0.00012 -0.00004 -1.97692 D26 -0.00816 -0.00000 -0.00006 0.00008 0.00002 -0.00814 D27 -3.12638 -0.00000 -0.00003 0.00001 -0.00002 -3.12640 D28 0.00132 0.00000 -0.00000 0.00004 0.00004 0.00136 D29 -3.14007 0.00000 -0.00004 -0.00002 -0.00006 -3.14013 D30 1.14682 -0.00000 -0.00008 0.00007 -0.00002 1.14680 D31 -1.35772 0.00000 -0.00006 0.00005 -0.00001 -1.35774 D32 -2.66591 -0.00000 -0.00007 0.00003 -0.00004 -2.66595 D33 -3.02297 -0.00000 -0.00007 0.00005 -0.00002 -3.02299 D34 0.75567 0.00000 -0.00005 0.00003 -0.00001 0.75566 D35 -0.55251 -0.00000 -0.00006 0.00002 -0.00004 -0.55255 D36 -0.92710 0.00000 -0.00010 0.00009 -0.00001 -0.92711 D37 2.85155 0.00000 -0.00008 0.00007 -0.00000 2.85154 D38 1.54336 0.00000 -0.00009 0.00006 -0.00003 1.54333 D39 -0.04061 0.00000 0.00010 -0.00002 0.00008 -0.04053 D40 -2.56434 0.00000 -0.00006 -0.00001 -0.00007 -2.56440 D41 2.45180 -0.00000 0.00009 -0.00003 0.00006 2.45186 D42 -0.07193 -0.00000 -0.00007 -0.00001 -0.00008 -0.07201 D43 0.09923 -0.00000 0.00003 -0.00006 -0.00003 0.09920 D44 2.67047 -0.00000 -0.00002 -0.00003 -0.00005 2.67042 D45 -2.35887 -0.00000 0.00002 -0.00003 -0.00001 -2.35888 D46 0.21237 -0.00000 -0.00003 0.00000 -0.00003 0.21234 D47 -2.86157 0.00000 -0.00026 0.00004 -0.00022 -2.86179 D48 0.29425 0.00000 -0.00020 -0.00001 -0.00020 0.29405 D49 -0.26731 -0.00000 -0.00009 0.00001 -0.00008 -0.26739 D50 2.88851 -0.00000 -0.00002 -0.00004 -0.00006 2.88845 D51 2.30900 -0.00000 -0.00026 0.00003 -0.00024 2.30876 D52 -0.81837 -0.00000 -0.00020 -0.00002 -0.00021 -0.81858 D53 0.04880 0.00000 0.00033 -0.00000 0.00032 0.04912 D54 3.05176 0.00000 0.00033 -0.00007 0.00027 3.05202 D55 -2.50235 0.00000 0.00016 0.00000 0.00017 -2.50218 D56 0.50061 0.00000 0.00017 -0.00006 0.00011 0.50072 D57 1.21258 0.00000 0.00034 -0.00002 0.00032 1.21290 D58 -2.06765 0.00000 0.00035 -0.00009 0.00026 -2.06738 D59 -0.20923 0.00000 0.00009 0.00005 0.00014 -0.20909 D60 -2.56326 0.00000 0.00007 0.00004 0.00011 -2.56315 D61 2.31514 0.00000 -0.00009 0.00007 -0.00002 2.31512 D62 -0.03889 0.00000 -0.00012 0.00007 -0.00005 -0.03894 D63 3.13446 -0.00000 0.00004 -0.00004 0.00000 3.13446 D64 -0.20275 0.00000 0.00005 -0.00001 0.00004 -0.20271 D65 -0.02151 0.00000 -0.00003 0.00001 -0.00002 -0.02153 D66 2.92447 0.00000 -0.00002 0.00004 0.00002 2.92449 D67 -2.84318 0.00000 -0.00005 0.00009 0.00004 -2.84315 D68 0.48176 0.00000 -0.00009 0.00007 -0.00002 0.48174 D69 0.49002 0.00000 -0.00007 0.00007 -0.00001 0.49001 D70 -2.46822 0.00000 -0.00011 0.00005 -0.00006 -2.46828 D71 -0.26226 -0.00000 0.00015 -0.00013 0.00002 -0.26224 D72 2.68300 -0.00000 0.00018 -0.00011 0.00007 2.68307 D73 2.75490 0.00000 -0.00020 0.00006 -0.00014 2.75476 D74 -0.24310 0.00000 -0.00021 0.00013 -0.00008 -0.24319 D75 -0.10082 0.00000 -0.00039 0.00003 -0.00035 -0.10117 D76 3.01444 0.00000 -0.00042 0.00011 -0.00031 3.01414 D77 1.23612 -0.00000 -0.00042 0.00002 -0.00040 1.23572 D78 -1.93180 -0.00000 -0.00046 0.00010 -0.00036 -1.93216 D79 -2.69612 -0.00000 -0.00036 0.00001 -0.00035 -2.69648 D80 0.41914 -0.00000 -0.00040 0.00009 -0.00031 0.41883 D81 0.00608 0.00000 0.00006 -0.00015 -0.00008 0.00600 D82 -3.13572 0.00000 0.00011 -0.00009 0.00002 -3.13570 D83 -3.14152 -0.00000 -0.00013 -0.00004 -0.00017 3.14150 D84 -0.00014 -0.00000 -0.00008 0.00002 -0.00006 -0.00020 D85 -3.12729 -0.00000 -0.00115 -0.00008 -0.00123 -3.12852 D86 0.01434 -0.00000 -0.00116 -0.00008 -0.00124 0.01310 D87 0.01453 -0.00000 -0.00119 -0.00015 -0.00134 0.01318 D88 -3.12703 -0.00000 -0.00120 -0.00015 -0.00136 -3.12838 D89 -3.14083 -0.00000 -0.00008 -0.00000 -0.00008 -3.14092 D90 0.00178 -0.00000 -0.00015 -0.00001 -0.00016 0.00162 D91 0.00072 -0.00000 -0.00007 -0.00000 -0.00007 0.00065 D92 -3.13985 -0.00000 -0.00014 -0.00001 -0.00015 -3.14000 D93 3.14122 0.00000 0.00006 0.00000 0.00007 3.14129 D94 -0.00021 0.00000 0.00006 0.00001 0.00006 -0.00015 D95 -0.00033 0.00000 0.00005 0.00000 0.00006 -0.00028 D96 3.14142 0.00000 0.00005 0.00001 0.00005 3.14147 D97 -0.00059 0.00000 0.00003 0.00000 0.00004 -0.00056 D98 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D99 3.13999 0.00000 0.00011 0.00001 0.00012 3.14011 D100 -0.00102 0.00000 0.00007 0.00000 0.00007 -0.00094 D101 0.00006 0.00000 0.00001 0.00000 0.00002 0.00008 D102 -3.14109 -0.00000 0.00000 -0.00001 -0.00000 -3.14109 D103 3.14108 0.00000 0.00005 0.00000 0.00006 3.14113 D104 -0.00008 0.00000 0.00004 -0.00000 0.00004 -0.00004 D105 0.00032 -0.00000 -0.00003 -0.00000 -0.00003 0.00029 D106 -3.14159 -0.00000 -0.00002 -0.00000 -0.00002 3.14157 D107 3.14147 0.00000 -0.00002 0.00000 -0.00001 3.14146 D108 -0.00044 0.00000 -0.00001 0.00001 -0.00000 -0.00044 D109 -0.00018 -0.00000 -0.00001 -0.00000 -0.00001 -0.00019 D110 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D111 -3.14145 -0.00000 -0.00001 -0.00000 -0.00002 -3.14147 D112 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005029 0.000006 NO RMS Displacement 0.000884 0.000004 NO Predicted change in Energy=-1.320656D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.713835 5.283943 7.308661 2 9 0 -1.129962 7.888052 3.768525 3 9 0 3.827358 9.716412 3.934007 4 8 0 3.136997 5.680835 4.877006 5 1 0 3.380466 5.429900 3.959906 6 7 0 5.335403 7.391334 0.973801 7 7 0 4.510273 5.992204 2.527629 8 7 0 5.002970 7.109766 3.114507 9 7 0 2.012626 7.548914 8.470287 10 7 0 -0.432060 9.366426 15.445753 11 6 0 4.729911 6.211712 1.245521 12 6 0 5.484980 7.929673 2.170582 13 6 0 4.930851 7.265494 4.557899 14 6 0 3.525216 6.992433 5.056375 15 6 0 2.377998 8.046990 4.914842 16 6 0 1.040139 7.524551 4.556869 17 6 0 0.085175 8.354584 4.103752 18 6 0 0.278608 9.785924 4.203304 19 6 0 1.554647 10.217233 4.185823 20 6 0 2.587866 9.399079 4.376720 21 6 0 3.030425 7.620851 6.288157 22 6 0 2.280507 6.932530 7.358691 23 6 0 1.074386 5.487553 8.887187 24 6 0 1.325952 6.745553 9.353904 25 6 0 0.940796 7.293000 10.667820 26 6 0 0.256155 6.518067 11.610605 27 6 0 -0.099120 7.046073 12.838834 28 6 0 0.228582 8.370211 13.146670 29 6 0 0.912630 9.154291 12.214004 30 6 0 1.262848 8.615789 10.987770 31 6 0 -0.137062 8.921655 14.418753 32 1 0 4.443394 5.496307 0.488086 33 1 0 5.924117 8.890077 2.396202 34 1 0 0.834627 6.469662 4.676302 35 1 0 -0.579416 10.405182 4.458487 36 1 0 3.635575 8.426179 6.690604 37 1 0 0.559804 4.674379 9.376375 38 1 0 -0.004693 5.489677 11.389622 39 1 0 -0.629273 6.437806 13.562331 40 1 0 1.166432 10.180574 12.452968 41 1 0 1.792588 9.216717 10.259656 42 1 0 5.270274 8.265348 4.808764 43 1 0 5.592175 6.533057 5.027438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958360 5.286332 0.000000 4 O 2.845323 4.930261 4.201396 0.000000 5 H 3.743411 5.140341 4.309823 0.981488 0.000000 6 N 7.595216 7.061030 4.054999 4.795186 4.072569 7 N 5.583902 6.078347 4.039059 2.739052 1.908943 8 N 5.634090 6.216616 2.974601 2.937704 2.483781 9 N 2.562957 5.665461 5.345010 4.203046 5.167664 10 N 9.353277 11.791112 12.279471 11.748198 12.726205 11 C 6.835140 6.596497 4.508379 4.000861 3.130513 12 C 6.900818 6.805337 3.008292 4.230252 3.725523 13 C 4.673589 6.143626 2.759337 2.414723 2.476024 14 C 3.357504 4.912370 2.961598 1.379557 1.914343 15 C 3.715631 3.693926 2.418605 2.485196 2.960744 16 C 3.612001 2.337297 3.600111 2.810443 3.197039 17 C 4.727876 1.344094 3.985890 4.130432 4.408334 18 C 5.654286 2.403127 3.559632 5.047377 5.353103 19 C 5.840789 3.578596 2.340822 4.853913 5.128666 20 C 5.127822 4.058984 1.353896 3.791724 4.068948 21 C 2.869839 4.871218 3.250923 2.401326 3.216139 22 C 1.743978 5.043175 4.676667 2.908449 3.875507 23 C 1.715254 6.068134 7.070792 4.513676 5.440536 24 C 2.543575 6.207518 6.667707 4.945313 5.920067 25 C 3.989718 7.227891 7.716826 6.399680 7.376941 26 C 4.706869 8.080619 9.050583 7.371673 8.335384 27 C 6.080684 9.167447 10.091773 8.702128 9.672379 28 C 6.768558 9.488294 9.981813 9.169458 10.147731 29 C 6.299517 8.780755 8.796019 8.416902 9.385704 30 C 4.984017 7.640199 7.585753 7.033337 8.001567 31 C 8.198303 10.746234 11.237355 10.595627 11.573800 32 H 7.349547 6.895217 5.482988 4.582940 3.631495 33 H 7.406952 7.255849 2.728383 4.921551 4.570356 34 H 3.017988 2.587566 4.477592 2.442015 2.841765 35 H 6.293615 2.667413 4.491007 6.025474 6.378298 36 H 3.734800 5.615913 3.049641 3.327858 4.061956 37 H 2.445158 6.680643 8.106687 5.281970 6.153462 38 H 4.432821 8.068430 9.388082 7.233321 8.164776 39 H 6.777164 9.913251 11.104749 9.496982 10.454687 40 H 7.123239 9.270849 8.936927 9.029174 9.980129 41 H 4.917447 7.241646 6.663619 6.578968 7.519854 42 H 5.271292 6.495188 2.225487 3.351900 3.511652 43 H 4.669667 6.971944 3.800516 2.603231 2.692255 6 7 8 9 10 6 N 0.000000 7 N 2.247840 0.000000 8 N 2.184585 1.355035 0.000000 9 N 8.201401 6.631498 6.149747 0.000000 10 N 15.703567 14.236922 13.663517 7.611634 0.000000 11 C 1.353499 1.319176 2.091451 7.833836 15.435179 12 C 1.320783 2.198027 1.339991 7.203367 14.604992 13 C 3.609052 2.433136 1.453560 4.889084 12.317471 14 C 4.483672 2.892292 2.443026 3.775234 11.368159 15 C 4.970707 3.803620 3.318143 3.608707 10.978954 16 C 5.595124 4.302061 4.237509 4.032514 11.141260 17 C 6.187837 5.257993 5.168451 4.840537 11.398787 18 C 6.460257 5.925132 5.537770 5.120369 11.272697 19 C 5.709370 5.416290 4.763927 5.068165 11.465465 20 C 4.812469 4.326845 3.559054 4.528940 11.473644 21 C 5.797239 4.357064 3.771498 2.408896 9.944717 22 C 7.092934 5.403261 5.045426 1.298975 8.870312 23 C 9.187074 7.245962 7.168625 2.302892 7.767227 24 C 9.312296 7.570037 7.251427 1.377567 6.860773 25 C 10.644071 8.983092 8.578309 2.458346 5.386323 26 C 11.819600 10.043630 9.750182 3.742918 4.826504 27 C 13.054971 11.343636 10.981709 4.878169 3.505840 28 C 13.236939 11.694093 11.181583 5.072071 2.591269 29 C 12.207010 10.805909 10.183900 4.219318 3.506764 30 C 10.879548 9.434137 8.845614 2.835156 4.828020 31 C 14.596455 13.098787 12.549456 6.472235 1.157400 32 H 2.150052 2.100029 3.132803 8.592867 16.201224 33 H 2.148497 3.227057 2.129315 7.347992 14.523039 34 H 5.900422 4.284290 4.497113 4.116648 11.223939 35 H 7.497427 7.007676 6.620354 5.565204 11.037243 36 H 6.053277 4.900989 4.048603 2.563363 9.699606 37 H 10.039494 8.015497 8.055050 3.345840 7.735402 38 H 11.858425 9.958532 9.807085 4.102749 5.627079 39 H 13.962724 12.181057 11.888260 5.843211 3.487546 40 H 12.527229 11.279896 10.552523 4.848033 3.489237 41 H 10.104982 8.807243 8.111656 2.455977 5.645093 42 H 3.933838 3.308830 2.068170 4.953009 12.119180 43 H 4.151451 2.777063 2.083042 5.069353 12.363683 11 12 13 14 15 11 C 0.000000 12 C 2.092190 0.000000 13 C 3.481764 2.539188 0.000000 14 C 4.072275 3.612049 1.516196 0.000000 15 C 4.729022 4.147054 2.693548 1.564682 0.000000 16 C 5.128643 5.061136 3.899327 2.590032 1.480187 17 C 5.859603 5.751138 4.987278 3.820580 2.451432 18 C 6.429430 5.889307 5.302987 4.367126 2.817378 19 C 5.896768 4.974097 4.499995 3.878188 2.432968 20 C 4.955005 3.926763 3.174049 2.670675 1.470294 21 C 5.504734 4.803606 2.594550 1.468677 1.579003 22 C 6.624953 6.178950 3.870352 2.617928 2.687736 23 C 8.501901 8.398219 6.064333 4.790235 4.902005 24 C 8.810096 8.384496 6.022234 4.833887 4.744029 25 C 10.213045 9.657019 7.297426 6.185296 5.977526 26 C 11.293507 10.883349 8.494239 7.339599 7.188398 27 C 12.586524 12.073712 9.691369 8.585182 8.362273 28 C 12.905751 12.177779 9.853868 8.844147 8.513957 29 C 11.980735 11.102990 8.850400 7.920283 7.526698 30 C 10.616568 9.799998 7.524678 6.552483 6.200609 31 C 14.302631 13.513293 11.209953 10.236615 9.869899 32 H 1.080557 3.136393 4.464417 4.893946 5.510717 33 H 3.150212 1.079871 2.880761 4.053677 4.430496 34 H 5.197118 5.480516 4.174497 2.767132 2.219653 35 H 7.489813 6.938268 6.342757 5.371437 3.809939 36 H 5.979161 4.908912 2.751974 2.176812 2.208759 37 H 9.266282 9.315458 7.002688 5.729699 5.880954 38 H 11.217869 11.003672 8.613104 7.404630 7.357978 39 H 13.434128 13.014673 10.615076 9.482546 9.295818 40 H 12.411974 11.377340 9.219580 8.392716 7.927384 41 H 9.945479 8.984618 6.794556 5.918072 5.502546 42 H 4.148025 2.668104 1.085287 2.174132 2.902445 43 H 3.892256 3.181770 1.092832 2.117589 3.554659 16 17 18 19 20 16 C 0.000000 17 C 1.343959 0.000000 18 C 2.412208 1.447777 0.000000 19 C 2.766393 2.373930 1.347075 0.000000 20 C 2.437574 2.725609 2.347849 1.331675 0.000000 21 C 2.639672 3.739583 4.075126 3.652250 2.647932 22 C 3.120771 4.175686 4.701694 4.624202 3.882073 23 C 4.785623 5.663891 6.406873 6.686056 6.159137 24 C 4.868272 5.629618 6.072023 6.230082 5.779791 25 C 6.116144 6.704181 6.960111 7.137523 6.835668 26 C 7.168182 7.730128 8.096141 8.396267 8.128112 27 C 8.373638 8.834469 9.067627 9.363002 9.184983 28 C 8.669397 9.044069 9.054863 9.244821 9.139847 29 C 7.829689 8.191483 8.060537 8.123651 8.018064 30 C 6.526630 6.988909 6.954634 6.994016 6.787871 31 C 10.029679 10.332967 10.260368 10.452428 10.416122 32 H 5.678988 6.343253 7.039112 6.656220 5.813440 33 H 5.512384 6.107022 5.994992 4.904728 3.913068 34 H 1.081337 2.107705 3.395655 3.847504 3.427110 35 H 3.306157 2.184599 1.088487 2.159606 3.324245 36 H 3.478800 4.393435 4.393723 3.716459 2.719979 37 H 5.619773 6.447460 7.277886 7.658641 7.171637 38 H 7.205477 7.829411 8.377420 8.756486 8.437155 39 H 9.223140 9.677252 9.981259 10.342750 10.173228 40 H 8.331794 8.614683 8.306680 8.276336 8.237535 41 H 5.995948 6.446215 6.268615 6.160284 5.939247 42 H 4.301891 5.233569 5.253138 4.243087 2.944031 43 H 4.682470 5.873517 6.284452 5.530199 4.202784 21 22 23 24 25 21 C 0.000000 22 C 1.477230 0.000000 23 C 3.889988 2.424662 0.000000 24 C 3.615270 2.219687 1.365165 0.000000 25 C 4.863691 3.588189 2.539319 1.474591 0.000000 26 C 6.102554 4.727425 3.024643 2.507771 1.399320 27 C 7.282568 5.975574 4.406996 3.777020 2.419855 28 C 7.446547 6.306982 5.212322 4.269521 2.795054 29 C 6.477048 5.511930 4.953670 3.762051 2.419893 30 C 5.118652 4.127857 3.772775 2.484207 1.398519 31 C 8.822225 7.723065 6.622604 5.703378 4.228923 32 H 6.336481 7.344796 9.049596 9.480600 10.914361 33 H 5.013153 6.460200 8.788057 8.611139 9.787942 34 H 2.957168 3.082211 4.330540 4.711419 6.048756 35 H 4.912346 5.352538 6.821402 6.402220 7.110031 36 H 1.084770 2.124509 4.474393 3.905385 4.936008 37 H 4.931811 3.482975 1.079514 2.208450 2.944513 38 H 6.307043 4.853078 2.725178 2.737150 2.160305 39 H 8.228402 6.869987 5.065808 4.650643 3.402156 40 H 6.930480 6.143502 5.894719 4.629148 3.402315 41 H 4.455540 3.724403 4.038087 2.672973 2.143090 42 H 2.760598 4.149366 6.477280 6.206911 7.349720 43 H 3.055367 4.069578 6.033337 6.079812 7.350289 26 27 28 29 30 26 C 0.000000 27 C 1.383314 0.000000 28 C 2.406386 1.398390 0.000000 29 C 2.782935 2.420462 1.397344 0.000000 30 C 2.408691 2.783057 2.406421 1.384300 0.000000 31 C 3.717196 2.452630 1.433869 2.452935 3.718191 32 H 11.928428 13.250554 13.647846 12.780621 11.405718 33 H 11.075082 12.195421 12.177107 11.026062 9.778430 34 H 6.958558 8.235961 8.702098 8.001891 6.680109 35 H 8.182948 9.041268 8.959827 7.996185 7.016225 36 H 6.266401 7.324846 7.300104 6.201010 4.912374 37 H 2.912588 4.248262 5.289991 5.314718 4.315736 38 H 1.083725 2.128732 3.382175 3.866585 3.397163 39 H 2.144682 1.083743 2.154734 3.402167 3.866794 40 H 3.866799 3.402295 2.153648 1.083871 2.145846 41 H 3.386502 3.865542 3.390801 2.144224 1.082538 42 H 8.628987 9.736480 9.744246 8.638105 7.373085 43 H 8.474162 9.678426 9.902787 8.967482 7.655481 31 32 33 34 35 31 C 0.000000 32 H 15.059119 0.000000 33 H 13.464049 4.165468 0.000000 34 H 10.093156 5.613535 6.079488 0.000000 35 H 10.079853 8.067822 6.988885 4.187514 0.000000 36 H 8.614091 6.907094 4.888201 3.966193 5.163812 37 H 6.629521 9.734451 9.760676 5.038775 7.637117 38 H 4.579479 11.774082 11.295801 6.836190 8.516638 39 H 2.673057 14.055400 13.177367 9.005861 9.930888 40 H 2.673627 13.260439 11.199977 8.623079 8.185973 41 H 4.594420 10.786649 8.888765 6.295859 6.379061 42 H 11.046353 5.198035 2.576480 4.787170 6.238626 43 H 11.257280 4.795860 3.548117 4.770910 7.307914 36 37 38 39 40 36 H 0.000000 37 H 5.545245 0.000000 38 H 6.629884 2.244221 0.000000 39 H 8.328457 4.695296 2.451472 0.000000 40 H 6.509947 6.336529 4.950429 4.296924 0.000000 41 H 4.093859 4.788818 4.289273 4.949285 2.476229 42 H 2.497885 7.479750 8.879038 10.713053 8.885014 43 H 3.190347 6.905990 8.537620 10.562192 9.382434 41 42 43 41 H 0.000000 42 H 6.535414 0.000000 43 H 7.001071 1.775464 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196625 0.0637331 0.0615957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0196925848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000503 -0.000511 0.000324 Rot= 1.000000 0.000010 -0.000009 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1223 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2258 208. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689361 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002144 -0.000011317 0.000006944 2 9 -0.000004424 -0.000004644 -0.000002004 3 9 -0.000003913 -0.000001129 0.000004211 4 8 0.000005450 -0.000017100 -0.000018962 5 1 -0.000008418 0.000005862 0.000013359 6 7 0.000005942 0.000006505 -0.000019914 7 7 0.000005793 0.000009800 -0.000004616 8 7 -0.000008839 0.000005115 -0.000011159 9 7 -0.000001350 -0.000000399 0.000002337 10 7 -0.000001401 0.000000935 0.000002759 11 6 -0.000008547 -0.000017437 0.000013792 12 6 0.000004099 -0.000010005 0.000024919 13 6 -0.000002113 -0.000004545 0.000001548 14 6 0.000001661 0.000024382 0.000001517 15 6 0.000002204 -0.000018460 -0.000001088 16 6 -0.000003368 0.000014986 0.000000384 17 6 0.000007057 -0.000002747 -0.000001684 18 6 0.000003273 0.000006946 0.000004668 19 6 0.000002593 -0.000004843 -0.000006576 20 6 0.000005725 0.000010994 -0.000002614 21 6 0.000000192 -0.000003282 0.000006482 22 6 -0.000003169 0.000003726 -0.000004495 23 6 -0.000001864 0.000009912 -0.000008621 24 6 0.000000999 -0.000001361 0.000005068 25 6 0.000002611 0.000005635 0.000000477 26 6 0.000002135 0.000000572 -0.000012174 27 6 -0.000003345 0.000008602 0.000012303 28 6 -0.000002856 -0.000006786 0.000000025 29 6 -0.000000834 0.000009524 0.000008175 30 6 -0.000001543 -0.000018005 -0.000006015 31 6 0.000000788 -0.000001729 -0.000004548 32 1 0.000000591 0.000000939 -0.000002522 33 1 -0.000000692 0.000001078 0.000003192 34 1 -0.000000338 -0.000001658 -0.000002446 35 1 0.000004723 0.000002034 0.000003148 36 1 0.000000048 0.000002064 -0.000000812 37 1 -0.000001574 -0.000001085 -0.000002407 38 1 -0.000002715 0.000000562 -0.000000390 39 1 -0.000000592 0.000000885 -0.000001885 40 1 -0.000000346 -0.000003499 -0.000000162 41 1 0.000001010 0.000001054 -0.000001150 42 1 -0.000001495 -0.000000116 0.000001748 43 1 0.000004698 -0.000001968 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024919 RMS 0.000007074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016122 RMS 0.000003421 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.63D-08 DEPred=-1.32D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.90D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00232 0.00544 0.01027 0.01107 Eigenvalues --- 0.01456 0.01497 0.01576 0.01744 0.01804 Eigenvalues --- 0.01858 0.01871 0.01978 0.02093 0.02119 Eigenvalues --- 0.02133 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02339 0.02384 Eigenvalues --- 0.02438 0.02459 0.02522 0.02536 0.02589 Eigenvalues --- 0.02626 0.03004 0.03722 0.04550 0.04708 Eigenvalues --- 0.05493 0.05609 0.05792 0.06562 0.07010 Eigenvalues --- 0.08503 0.08893 0.09310 0.11168 0.12850 Eigenvalues --- 0.13324 0.15822 0.15875 0.15968 0.15992 Eigenvalues --- 0.16000 0.16000 0.16008 0.16094 0.16290 Eigenvalues --- 0.16660 0.17845 0.18121 0.20422 0.21184 Eigenvalues --- 0.22048 0.22704 0.22953 0.23021 0.23515 Eigenvalues --- 0.23946 0.24133 0.24372 0.24757 0.24998 Eigenvalues --- 0.25041 0.25649 0.25901 0.26150 0.27978 Eigenvalues --- 0.29526 0.30127 0.31550 0.31739 0.33033 Eigenvalues --- 0.33256 0.33452 0.34524 0.35007 0.35109 Eigenvalues --- 0.35257 0.35306 0.35361 0.35439 0.35475 Eigenvalues --- 0.35503 0.35602 0.35684 0.35805 0.35895 Eigenvalues --- 0.35980 0.36134 0.36445 0.40377 0.42199 Eigenvalues --- 0.42749 0.43487 0.45838 0.46030 0.46687 Eigenvalues --- 0.47016 0.47820 0.48238 0.49693 0.49852 Eigenvalues --- 0.50552 0.51468 0.52443 0.52704 0.54501 Eigenvalues --- 0.55907 0.56311 0.58421 0.59983 0.64732 Eigenvalues --- 0.65638 0.71353 1.43419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.85147997D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87673 -0.87673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084267 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00001 0.00001 0.00001 0.00001 3.29565 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00001 3.24135 R3 2.53997 0.00001 -0.00003 0.00001 -0.00002 2.53995 R4 2.55849 -0.00001 0.00003 -0.00001 0.00002 2.55851 R5 1.85474 -0.00002 0.00000 -0.00001 -0.00001 1.85473 R6 2.60699 0.00001 -0.00000 0.00001 0.00001 2.60699 R7 2.55774 0.00001 0.00000 0.00001 0.00001 2.55776 R8 2.49592 0.00002 -0.00002 0.00002 -0.00001 2.49591 R9 2.56064 -0.00001 0.00002 -0.00001 0.00000 2.56065 R10 2.49288 -0.00001 -0.00000 -0.00001 -0.00001 2.49287 R11 2.53222 -0.00001 0.00002 -0.00002 0.00001 2.53222 R12 2.74683 -0.00000 -0.00001 0.00001 -0.00000 2.74683 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00001 0.00000 0.00001 2.60323 R15 2.18717 0.00000 0.00003 -0.00000 0.00002 2.18719 R16 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R18 2.86520 -0.00001 0.00002 -0.00000 0.00002 2.86521 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05089 R20 2.06515 0.00000 -0.00001 0.00001 -0.00000 2.06515 R21 2.95682 -0.00001 -0.00007 0.00001 -0.00006 2.95676 R22 2.77540 0.00000 -0.00000 -0.00000 -0.00000 2.77540 R23 2.79715 -0.00000 0.00001 -0.00001 0.00000 2.79715 R24 2.77845 0.00001 -0.00003 0.00002 -0.00001 2.77844 R25 2.98388 0.00000 0.00005 -0.00000 0.00005 2.98393 R26 2.53972 -0.00001 0.00000 -0.00000 -0.00000 2.53971 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73590 0.00001 0.00003 -0.00001 0.00002 2.73592 R29 2.54560 -0.00000 -0.00001 0.00000 -0.00000 2.54560 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51650 -0.00000 -0.00000 -0.00000 -0.00001 2.51650 R32 2.79156 0.00000 -0.00001 0.00000 -0.00001 2.79155 R33 2.04992 0.00000 -0.00001 0.00000 -0.00000 2.04991 R34 2.57979 -0.00000 0.00000 -0.00000 -0.00000 2.57979 R35 2.03999 0.00000 -0.00000 0.00000 -0.00000 2.03998 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64433 -0.00000 0.00000 -0.00000 -0.00000 2.64433 R38 2.64282 -0.00001 0.00002 -0.00001 0.00000 2.64282 R39 2.61408 0.00001 -0.00001 0.00001 0.00000 2.61409 R40 2.04794 -0.00000 -0.00001 0.00000 -0.00000 2.04794 R41 2.64257 -0.00001 0.00001 -0.00001 -0.00000 2.64257 R42 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00001 0.00000 -0.00001 2.70961 R45 2.61595 0.00001 -0.00001 0.00001 -0.00000 2.61595 R46 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R47 2.04570 0.00000 -0.00000 0.00000 -0.00000 2.04570 A1 1.55332 -0.00000 0.00000 0.00000 0.00000 1.55332 A2 1.87000 -0.00000 -0.00001 -0.00001 -0.00001 1.86998 A3 1.79670 -0.00001 0.00002 -0.00002 0.00000 1.79670 A4 1.79585 0.00001 0.00001 0.00000 0.00001 1.79586 A5 1.90746 0.00000 -0.00001 -0.00000 -0.00001 1.90746 A6 2.09486 0.00000 -0.00002 0.00001 -0.00001 2.09485 A7 2.28074 -0.00000 0.00003 -0.00001 0.00001 2.28076 A8 1.95517 0.00000 -0.00000 0.00001 0.00000 1.95517 A9 1.99832 -0.00000 -0.00001 0.00001 -0.00001 1.99831 A10 2.15906 -0.00000 0.00002 -0.00002 0.00001 2.15906 A11 2.12581 0.00000 -0.00001 0.00001 -0.00000 2.12581 A12 1.92640 0.00000 -0.00001 0.00001 0.00000 1.92641 A13 2.21164 0.00000 0.00003 -0.00001 0.00002 2.21166 A14 2.14514 -0.00000 -0.00002 -0.00001 -0.00003 2.14511 A15 1.93175 -0.00000 -0.00003 0.00003 0.00001 1.93176 A16 1.88885 0.00000 0.00001 -0.00001 0.00001 1.88886 A17 1.90162 -0.00000 0.00001 -0.00002 -0.00001 1.90161 A18 1.96045 -0.00000 0.00000 -0.00001 -0.00001 1.96044 A19 1.87450 0.00000 -0.00001 0.00001 -0.00000 1.87450 A20 1.90592 -0.00000 0.00001 -0.00001 0.00000 1.90592 A21 1.97074 -0.00000 0.00000 -0.00001 -0.00000 1.97074 A22 2.00720 0.00000 0.00003 -0.00003 0.00000 2.00720 A23 2.00539 0.00000 0.00000 -0.00000 -0.00000 2.00539 A24 2.12776 -0.00000 -0.00004 0.00003 -0.00001 2.12775 A25 2.10715 -0.00000 -0.00002 0.00001 -0.00001 2.10715 A26 2.03386 0.00000 0.00005 -0.00002 0.00003 2.03389 A27 2.15106 -0.00000 0.00003 0.00001 0.00004 2.15110 A28 1.94451 -0.00000 -0.00001 0.00000 -0.00001 1.94450 A29 2.08122 0.00000 -0.00003 0.00002 -0.00001 2.08120 A30 2.10310 -0.00000 -0.00003 -0.00000 -0.00004 2.10307 A31 2.10109 0.00000 -0.00001 0.00001 0.00001 2.10110 A32 2.08219 -0.00000 -0.00000 -0.00000 -0.00001 2.08218 A33 2.09982 -0.00000 0.00001 -0.00001 0.00000 2.09982 A34 2.10843 -0.00000 0.00003 -0.00002 0.00002 2.10845 A35 2.07270 0.00001 -0.00002 0.00002 0.00000 2.07270 A36 2.08572 -0.00000 -0.00001 -0.00001 -0.00002 2.08571 A37 2.02886 0.00000 0.00000 0.00000 0.00001 2.02887 A38 2.06378 0.00000 -0.00003 0.00002 -0.00002 2.06376 A39 2.17437 -0.00000 0.00004 -0.00002 0.00002 2.17439 A40 2.13695 0.00000 -0.00002 -0.00000 -0.00002 2.13693 A41 2.05544 0.00000 -0.00001 0.00001 0.00000 2.05544 A42 2.11699 0.00000 -0.00000 -0.00001 -0.00001 2.11698 A43 2.10215 -0.00000 0.00001 0.00000 0.00001 2.10216 A44 2.18885 0.00000 -0.00001 0.00001 0.00000 2.18885 A45 2.02737 -0.00000 0.00003 -0.00001 0.00002 2.02739 A46 2.14872 0.00000 0.00002 -0.00000 0.00002 2.14874 A47 1.93137 -0.00000 0.00003 -0.00002 0.00000 1.93138 A48 1.93935 -0.00000 -0.00002 0.00001 -0.00002 1.93933 A49 1.98898 -0.00000 0.00000 -0.00001 -0.00001 1.98897 A50 2.19522 0.00001 -0.00000 0.00001 0.00001 2.19523 A51 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A52 1.93405 0.00001 -0.00000 0.00000 0.00000 1.93405 A53 2.10055 -0.00001 0.00002 -0.00001 0.00001 2.10056 A54 2.24857 -0.00000 -0.00002 0.00001 -0.00001 2.24856 A55 1.99321 -0.00000 0.00000 -0.00001 -0.00000 1.99321 A56 2.07743 -0.00000 -0.00000 0.00000 -0.00000 2.07743 A57 2.21255 0.00000 -0.00000 0.00000 0.00000 2.21255 A58 2.12061 0.00000 -0.00000 0.00000 0.00000 2.12061 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 0.00000 2.07412 A61 2.10888 0.00000 -0.00000 0.00000 -0.00000 2.10888 A62 2.10122 0.00000 0.00000 0.00000 0.00001 2.10122 A63 2.07309 -0.00000 -0.00000 -0.00000 -0.00000 2.07309 A64 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09058 A65 2.09920 -0.00000 0.00000 -0.00000 0.00000 2.09920 A66 2.09340 0.00000 -0.00000 0.00000 0.00000 2.09340 A67 2.09337 -0.00000 0.00001 -0.00000 0.00001 2.09338 A68 2.09405 0.00000 -0.00001 0.00000 -0.00001 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 0.00000 2.09576 A70 2.09072 -0.00000 -0.00000 -0.00000 -0.00001 2.09071 A71 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A72 2.09948 0.00000 0.00000 0.00000 0.00001 2.09948 A73 2.10870 0.00000 -0.00000 0.00001 0.00000 2.10870 A74 2.07586 -0.00000 -0.00001 0.00000 -0.00001 2.07585 A75 2.09862 -0.00000 0.00001 -0.00001 0.00001 2.09863 A76 3.14134 -0.00000 0.00004 -0.00001 0.00003 3.14137 A77 3.14192 -0.00000 0.00002 -0.00002 -0.00000 3.14192 D1 0.00975 0.00000 -0.00005 0.00023 0.00018 0.00993 D2 3.12650 0.00000 -0.00001 0.00014 0.00012 3.12662 D3 -0.00849 -0.00000 0.00007 -0.00024 -0.00017 -0.00866 D4 3.13860 -0.00000 0.00014 -0.00008 0.00006 3.13866 D5 -0.81153 -0.00000 0.00004 -0.00008 -0.00004 -0.81156 D6 1.73912 -0.00000 0.00002 -0.00007 -0.00006 1.73906 D7 2.96032 -0.00000 0.00007 -0.00009 -0.00002 2.96030 D8 -0.00836 0.00000 -0.00001 0.00004 0.00002 -0.00833 D9 3.13383 0.00000 -0.00001 0.00003 0.00003 3.13385 D10 0.00805 -0.00000 0.00002 -0.00010 -0.00008 0.00797 D11 -3.13028 0.00000 -0.00001 0.00001 0.00000 -3.13028 D12 0.00022 -0.00000 0.00002 -0.00010 -0.00008 0.00014 D13 3.12660 0.00000 0.00003 0.00001 0.00004 3.12664 D14 0.00515 0.00000 -0.00001 0.00004 0.00003 0.00519 D15 -3.13702 0.00000 -0.00001 0.00004 0.00003 -3.13699 D16 -0.00550 0.00000 -0.00003 0.00013 0.00010 -0.00540 D17 3.13297 -0.00000 0.00000 0.00003 0.00003 3.13300 D18 -3.12972 -0.00000 -0.00004 0.00000 -0.00003 -3.12975 D19 0.00875 -0.00000 -0.00000 -0.00010 -0.00011 0.00865 D20 -0.87379 -0.00000 -0.00001 -0.00007 -0.00009 -0.87388 D21 -3.02906 -0.00000 -0.00001 -0.00008 -0.00009 -3.02914 D22 1.18361 0.00000 -0.00004 -0.00005 -0.00009 1.18353 D23 2.24886 0.00000 -0.00001 0.00007 0.00006 2.24892 D24 0.09360 0.00000 -0.00000 0.00006 0.00006 0.09366 D25 -1.97692 0.00000 -0.00003 0.00009 0.00006 -1.97686 D26 -0.00814 -0.00000 0.00002 -0.00015 -0.00013 -0.00827 D27 -3.12640 -0.00000 -0.00002 -0.00006 -0.00008 -3.12648 D28 0.00136 -0.00000 0.00004 -0.00004 -0.00001 0.00136 D29 -3.14013 0.00000 -0.00005 0.00004 -0.00001 -3.14015 D30 1.14680 -0.00000 -0.00001 0.00003 0.00001 1.14681 D31 -1.35774 0.00000 -0.00001 0.00004 0.00003 -1.35770 D32 -2.66595 -0.00000 -0.00003 0.00003 -0.00000 -2.66595 D33 -3.02299 -0.00000 -0.00002 0.00004 0.00002 -3.02297 D34 0.75566 0.00000 -0.00001 0.00005 0.00004 0.75570 D35 -0.55255 -0.00000 -0.00004 0.00004 0.00000 -0.55255 D36 -0.92711 -0.00000 -0.00001 0.00002 0.00002 -0.92709 D37 2.85154 0.00000 -0.00000 0.00004 0.00004 2.85158 D38 1.54333 -0.00000 -0.00003 0.00003 0.00000 1.54333 D39 -0.04053 0.00000 0.00007 -0.00003 0.00004 -0.04049 D40 -2.56440 0.00000 -0.00006 -0.00000 -0.00006 -2.56446 D41 2.45186 -0.00000 0.00006 -0.00004 0.00002 2.45188 D42 -0.07201 -0.00000 -0.00007 -0.00001 -0.00008 -0.07209 D43 0.09920 -0.00000 -0.00003 0.00003 -0.00000 0.09919 D44 2.67042 0.00000 -0.00004 0.00005 0.00001 2.67043 D45 -2.35888 0.00000 -0.00001 0.00003 0.00002 -2.35887 D46 0.21234 0.00000 -0.00003 0.00005 0.00003 0.21237 D47 -2.86179 0.00000 -0.00020 0.00006 -0.00014 -2.86193 D48 0.29405 0.00000 -0.00018 0.00003 -0.00015 0.29390 D49 -0.26739 -0.00000 -0.00007 0.00004 -0.00003 -0.26743 D50 2.88845 -0.00000 -0.00005 0.00001 -0.00004 2.88841 D51 2.30876 -0.00000 -0.00021 0.00006 -0.00015 2.30861 D52 -0.81858 -0.00000 -0.00019 0.00003 -0.00016 -0.81874 D53 0.04912 -0.00000 0.00028 -0.00015 0.00014 0.04926 D54 3.05202 0.00000 0.00023 -0.00009 0.00015 3.05217 D55 -2.50218 -0.00000 0.00015 -0.00012 0.00003 -2.50215 D56 0.50072 -0.00000 0.00009 -0.00006 0.00004 0.50076 D57 1.21290 -0.00000 0.00028 -0.00015 0.00013 1.21303 D58 -2.06738 -0.00000 0.00023 -0.00009 0.00014 -2.06724 D59 -0.20909 0.00000 0.00012 -0.00006 0.00007 -0.20903 D60 -2.56315 0.00000 0.00010 -0.00003 0.00006 -2.56309 D61 2.31512 -0.00000 -0.00002 -0.00003 -0.00005 2.31507 D62 -0.03894 -0.00000 -0.00004 -0.00001 -0.00005 -0.03899 D63 3.13446 0.00000 0.00000 -0.00001 -0.00001 3.13445 D64 -0.20271 -0.00000 0.00004 -0.00003 0.00001 -0.20270 D65 -0.02153 0.00000 -0.00001 0.00002 0.00000 -0.02153 D66 2.92449 0.00000 0.00002 -0.00000 0.00001 2.92450 D67 -2.84315 0.00000 0.00003 0.00002 0.00005 -2.84310 D68 0.48174 0.00000 -0.00002 0.00004 0.00003 0.48177 D69 0.49001 0.00000 -0.00000 0.00004 0.00003 0.49005 D70 -2.46828 0.00000 -0.00005 0.00006 0.00001 -2.46827 D71 -0.26224 -0.00000 0.00002 -0.00006 -0.00004 -0.26228 D72 2.68307 -0.00000 0.00006 -0.00008 -0.00002 2.68305 D73 2.75476 0.00000 -0.00013 0.00014 0.00001 2.75477 D74 -0.24319 0.00000 -0.00007 0.00007 -0.00000 -0.24319 D75 -0.10117 0.00000 -0.00031 0.00018 -0.00013 -0.10131 D76 3.01414 0.00000 -0.00027 0.00008 -0.00019 3.01395 D77 1.23572 0.00000 -0.00035 0.00019 -0.00017 1.23555 D78 -1.93216 0.00000 -0.00031 0.00009 -0.00022 -1.93238 D79 -2.69648 0.00000 -0.00031 0.00015 -0.00016 -2.69663 D80 0.41883 -0.00000 -0.00027 0.00006 -0.00021 0.41862 D81 0.00600 0.00000 -0.00007 0.00021 0.00014 0.00614 D82 -3.13570 0.00000 0.00002 0.00013 0.00015 -3.13555 D83 3.14150 0.00000 -0.00015 0.00003 -0.00012 3.14138 D84 -0.00020 -0.00000 -0.00005 -0.00005 -0.00011 -0.00031 D85 -3.12852 -0.00000 -0.00108 -0.00018 -0.00126 -3.12978 D86 0.01310 -0.00000 -0.00109 -0.00016 -0.00125 0.01185 D87 0.01318 -0.00000 -0.00118 -0.00009 -0.00127 0.01192 D88 -3.12838 -0.00000 -0.00119 -0.00008 -0.00126 -3.12965 D89 -3.14092 -0.00000 -0.00007 0.00000 -0.00007 -3.14098 D90 0.00162 -0.00000 -0.00014 -0.00001 -0.00015 0.00147 D91 0.00065 -0.00000 -0.00006 -0.00001 -0.00007 0.00058 D92 -3.14000 -0.00000 -0.00013 -0.00002 -0.00015 -3.14015 D93 3.14129 -0.00000 0.00006 -0.00001 0.00005 3.14134 D94 -0.00015 0.00000 0.00006 -0.00000 0.00005 -0.00010 D95 -0.00028 0.00000 0.00005 0.00001 0.00005 -0.00022 D96 3.14147 0.00000 0.00005 0.00001 0.00006 3.14152 D97 -0.00056 0.00000 0.00003 0.00001 0.00004 -0.00052 D98 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14011 0.00000 0.00010 0.00002 0.00012 3.14023 D100 -0.00094 0.00000 0.00007 0.00001 0.00007 -0.00087 D101 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D102 -3.14109 -0.00000 -0.00000 -0.00001 -0.00001 -3.14110 D103 3.14113 0.00000 0.00005 0.00001 0.00006 3.14119 D104 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00000 D105 0.00029 -0.00000 -0.00003 -0.00000 -0.00003 0.00026 D106 3.14157 -0.00000 -0.00002 -0.00000 -0.00002 3.14155 D107 3.14146 0.00000 -0.00001 0.00000 -0.00001 3.14145 D108 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D109 -0.00019 0.00000 -0.00001 0.00000 -0.00000 -0.00019 D110 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14147 -0.00000 -0.00001 -0.00000 -0.00002 -3.14149 D112 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004843 0.000006 NO RMS Displacement 0.000843 0.000004 NO Predicted change in Energy=-9.257417D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.713955 5.283992 7.308718 2 9 0 -1.130133 7.887207 3.768388 3 9 0 3.826810 9.716551 3.933718 4 8 0 3.137278 5.680891 4.877132 5 1 0 3.380817 5.429938 3.960062 6 7 0 5.335586 7.391436 0.973853 7 7 0 4.510691 5.992285 2.527783 8 7 0 5.003045 7.110049 3.114567 9 7 0 2.012588 7.549019 8.470277 10 7 0 -0.431549 9.366353 15.445979 11 6 0 4.730353 6.211695 1.245667 12 6 0 5.484989 7.929930 2.170582 13 6 0 4.930823 7.265895 4.557940 14 6 0 3.525214 6.992594 5.056385 15 6 0 2.377807 8.046876 4.914663 16 6 0 1.040052 7.524155 4.556712 17 6 0 0.084904 8.353979 4.103604 18 6 0 0.278059 9.785367 4.203146 19 6 0 1.554010 10.216935 4.185599 20 6 0 2.587386 9.398983 4.376486 21 6 0 3.030252 7.621025 6.288090 22 6 0 2.280449 6.932651 7.358666 23 6 0 1.074354 5.487651 8.887171 24 6 0 1.325932 6.745644 9.353901 25 6 0 0.940819 7.293068 10.667838 26 6 0 0.254893 6.518585 11.610058 27 6 0 -0.100251 7.046547 12.838346 28 6 0 0.228845 8.370197 13.146790 29 6 0 0.914131 9.153848 12.214669 30 6 0 1.264221 8.615386 10.988382 31 6 0 -0.136668 8.921588 14.418930 32 1 0 4.444052 5.496134 0.488299 33 1 0 5.923888 8.890455 2.396148 34 1 0 0.834770 6.469222 4.676151 35 1 0 -0.580090 10.404440 4.458354 36 1 0 3.635196 8.426530 6.690490 37 1 0 0.559867 4.674447 9.376405 38 1 0 -0.007142 5.490610 11.388560 39 1 0 -0.631410 6.438634 13.561401 40 1 0 1.168995 10.179757 12.454102 41 1 0 1.794910 9.215973 10.260680 42 1 0 5.270029 8.265839 4.808736 43 1 0 5.592271 6.533633 5.027573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234453 0.000000 3 F 5.958386 5.286314 0.000000 4 O 2.845345 4.930308 4.201433 0.000000 5 H 3.743425 5.140387 4.309832 0.981482 0.000000 6 N 7.595264 7.061213 4.055041 4.795217 4.072596 7 N 5.583973 6.078546 4.039122 2.739101 1.908998 8 N 5.634136 6.216697 2.974623 2.937722 2.483799 9 N 2.562957 5.665582 5.345088 4.203037 5.167649 10 N 9.353282 11.791609 12.279594 11.748178 12.726186 11 C 6.835194 6.596723 4.508439 4.000897 3.130548 12 C 6.900878 6.805486 3.008358 4.230288 3.725552 13 C 4.673645 6.143664 2.759386 2.414731 2.476029 14 C 3.357526 4.912384 2.961636 1.379562 1.914332 15 C 3.715605 3.693925 2.418611 2.485174 2.960685 16 C 3.611926 2.337299 3.600103 2.810453 3.197017 17 C 4.727725 1.344083 3.985891 4.130464 4.408363 18 C 5.654091 2.403129 3.559629 5.047387 5.353126 19 C 5.840666 3.578591 2.340823 4.853932 5.128687 20 C 5.127769 4.058965 1.353907 3.791733 4.068938 21 C 2.869850 4.871196 3.250969 2.401328 3.216127 22 C 1.743985 5.043148 4.676709 2.908448 3.875496 23 C 1.715250 6.067914 7.070807 4.513691 5.440543 24 C 2.543572 6.207526 6.667763 4.945314 5.920062 25 C 3.989714 7.228019 7.716903 6.399674 7.376931 26 C 4.706868 8.079803 9.050512 7.371714 8.335406 27 C 6.080685 9.166870 10.091737 8.702157 9.672394 28 C 6.768552 9.488652 9.981920 9.169438 10.147711 29 C 6.299512 8.781973 8.796277 8.416844 9.385658 30 C 4.984012 7.641432 7.586021 7.033277 8.001521 31 C 8.198294 10.746672 11.237473 10.595600 11.573774 32 H 7.349595 6.895488 5.483048 4.582974 3.631527 33 H 7.406987 7.255947 2.728423 4.921563 4.570363 34 H 3.017970 2.587578 4.477572 2.442008 2.841698 35 H 6.293346 2.667407 4.491014 6.025456 6.378303 36 H 3.734825 5.615862 3.049699 3.327871 4.061959 37 H 2.445158 6.680403 8.106700 5.281992 6.153479 38 H 4.432829 8.066710 9.387887 7.233413 8.164835 39 H 6.777167 9.912124 11.104628 9.497037 10.454720 40 H 7.123234 9.272723 8.937309 9.029087 9.980063 41 H 4.917429 7.243711 6.664056 6.578856 7.519771 42 H 5.271336 6.495210 2.225556 3.351904 3.511652 43 H 4.669749 6.971974 3.800571 2.603227 2.692257 6 7 8 9 10 6 N 0.000000 7 N 2.247837 0.000000 8 N 2.184587 1.355037 0.000000 9 N 8.201433 6.631529 6.149727 0.000000 10 N 15.703585 14.236920 13.663434 7.611632 0.000000 11 C 1.353506 1.319171 2.091456 7.833879 15.435219 12 C 1.320779 2.198026 1.339994 7.203389 14.604962 13 C 3.609055 2.433133 1.453558 4.889031 12.317319 14 C 4.483703 2.892337 2.443039 3.775221 11.368129 15 C 4.970718 3.803648 3.318111 3.608827 10.979167 16 C 5.595186 4.302153 4.237520 4.032670 11.141608 17 C 6.188011 5.258175 5.168526 4.840636 11.399171 18 C 6.460481 5.925326 5.537853 5.120375 11.272995 19 C 5.709560 5.416456 4.764000 5.068189 11.465692 20 C 4.812562 4.326939 3.559082 4.529004 11.473827 21 C 5.797274 4.357110 3.771505 2.408893 9.944706 22 C 7.092967 5.403305 5.045431 1.298975 8.870314 23 C 9.187116 7.246026 7.168664 2.302894 7.767241 24 C 9.312334 7.570081 7.251429 1.377570 6.860778 25 C 10.644106 8.983125 8.578291 2.458349 5.386329 26 C 11.819651 10.043731 9.750289 3.742928 4.826518 27 C 13.055017 11.343720 10.981782 4.878176 3.505854 28 C 13.236962 11.694101 11.181523 5.072066 2.591277 29 C 12.207018 10.805854 10.183721 4.219308 3.506762 30 C 10.879561 9.434085 8.845439 2.835145 4.828018 31 C 14.596472 13.098784 12.549379 6.472227 1.157412 32 H 2.150062 2.100024 3.132808 8.592923 16.201305 33 H 2.148507 3.227049 2.129302 7.347977 14.522953 34 H 5.900409 4.284314 4.497078 4.116869 11.224355 35 H 7.497677 7.007873 6.620436 5.565153 11.037554 36 H 6.053320 4.901038 4.048624 2.563303 9.699499 37 H 10.039542 8.015569 8.055098 3.345838 7.735413 38 H 11.858498 9.958707 9.807318 4.102771 5.627092 39 H 13.962781 12.181181 11.888407 5.843221 3.487566 40 H 12.527223 11.279790 10.552249 4.848020 3.489226 41 H 10.104972 8.807118 8.111348 2.455945 5.645092 42 H 3.933853 3.308835 2.068172 4.952941 12.118996 43 H 4.151429 2.777017 2.083035 5.069255 12.363410 11 12 13 14 15 11 C 0.000000 12 C 2.092194 0.000000 13 C 3.481764 2.539197 0.000000 14 C 4.072314 3.612088 1.516206 0.000000 15 C 4.729048 4.147076 2.693524 1.564653 0.000000 16 C 5.128732 5.061199 3.899333 2.590030 1.480187 17 C 5.859811 5.751288 4.987312 3.820588 2.451435 18 C 6.429676 5.889489 5.303002 4.367105 2.817365 19 C 5.896975 4.974262 4.500016 3.878182 2.432968 20 C 4.955113 3.926860 3.174064 2.670672 1.470289 21 C 5.504778 4.803647 2.594553 1.468676 1.579029 22 C 6.624996 6.178985 3.870349 2.617925 2.687774 23 C 8.501950 8.398273 6.064383 4.790249 4.901983 24 C 8.810144 8.384531 6.022220 4.833887 4.744099 25 C 10.213092 9.657041 7.297378 6.185288 5.977640 26 C 11.293561 10.883451 8.494419 7.339639 7.188237 27 C 12.586577 12.073793 9.691488 8.585210 8.362188 28 C 12.905791 12.177768 9.853752 8.844121 8.514134 29 C 11.980769 11.102901 8.850066 7.920214 7.527138 30 C 10.616605 9.799915 7.524339 6.552414 6.201075 31 C 14.302666 13.513269 11.209812 10.236583 9.870095 32 H 1.080557 3.136397 4.464413 4.893983 5.510749 33 H 3.150221 1.079871 2.880750 4.053688 4.430490 34 H 5.197125 5.480518 4.174483 2.767125 2.219650 35 H 7.490079 6.938465 6.342756 5.371393 3.809919 36 H 5.979211 4.908963 2.751998 2.176825 2.208783 37 H 9.266336 9.315519 7.002747 5.729717 5.880929 38 H 11.217936 11.003858 8.613506 7.404723 7.357568 39 H 13.434185 13.014802 10.615324 9.482599 9.295585 40 H 12.412002 11.377184 9.219073 8.392615 7.928023 41 H 9.945500 8.984446 6.793967 5.917943 5.503312 42 H 4.148037 2.668126 1.085286 2.174135 2.902432 43 H 3.892218 3.181753 1.092829 2.117593 3.554635 16 17 18 19 20 16 C 0.000000 17 C 1.343958 0.000000 18 C 2.412203 1.447788 0.000000 19 C 2.766395 2.373942 1.347074 0.000000 20 C 2.437561 2.725604 2.347835 1.331673 0.000000 21 C 2.639687 3.739556 4.075037 3.652193 2.647922 22 C 3.120802 4.175647 4.701581 4.624132 3.882062 23 C 4.785541 5.663688 6.406601 6.685879 6.159063 24 C 4.868349 5.629610 6.071921 6.230026 5.779804 25 C 6.116299 6.704275 6.960104 7.137537 6.835728 26 C 7.167798 7.729452 8.095353 8.395719 8.127840 27 C 8.373402 8.833991 9.067025 9.362584 9.184793 28 C 8.669676 9.044346 9.055048 9.244969 9.139986 29 C 7.830457 8.192483 8.061507 8.124381 8.018540 30 C 6.527435 6.989942 6.955631 6.994769 6.788369 31 C 10.029996 10.333307 10.260621 10.452625 10.416288 32 H 5.679091 6.343491 7.039397 6.656451 5.813557 33 H 5.512411 6.107123 5.995123 4.904847 3.913130 34 H 1.081337 2.107705 3.395656 3.847506 3.427092 35 H 3.306143 2.184595 1.088487 2.159615 3.324238 36 H 3.478801 4.393383 4.393596 3.716365 2.719960 37 H 5.619684 6.447246 7.277605 7.658457 7.171560 38 H 7.204586 7.828022 8.375944 8.755455 8.436594 39 H 9.222612 9.676342 9.980215 10.342016 10.172855 40 H 8.332923 8.616237 8.308284 8.277546 8.238284 41 H 5.997275 6.448003 6.270467 6.161702 5.940139 42 H 4.301896 5.233593 5.253138 4.243097 2.944049 43 H 4.682471 5.873540 6.284449 5.530207 4.202794 21 22 23 24 25 21 C 0.000000 22 C 1.477226 0.000000 23 C 3.889993 2.424668 0.000000 24 C 3.615272 2.219692 1.365164 0.000000 25 C 4.863690 3.588193 2.539318 1.474591 0.000000 26 C 6.102568 4.727437 3.024641 2.507773 1.399320 27 C 7.282578 5.975584 4.406999 3.777023 2.419856 28 C 7.446537 6.306980 5.212323 4.269518 2.795052 29 C 6.477025 5.511924 4.953676 3.762050 2.419896 30 C 5.118629 4.127851 3.772779 2.484205 1.398521 31 C 8.822211 7.723059 6.622601 5.703372 4.228917 32 H 6.336527 7.344842 9.049641 9.480656 10.914424 33 H 5.013162 6.460204 8.788085 8.611141 9.787926 34 H 2.957218 3.082311 4.330540 4.711581 6.048991 35 H 4.912220 5.352366 6.821028 6.402038 7.109957 36 H 1.084768 2.124494 4.474408 3.905359 4.935960 37 H 4.931817 3.482981 1.079513 2.208443 2.944504 38 H 6.307077 4.853101 2.725176 2.737158 2.160306 39 H 8.228419 6.870000 5.065810 4.650646 3.402157 40 H 6.930447 6.143492 5.894727 4.629148 3.402318 41 H 4.455491 3.724378 4.038083 2.672960 2.143085 42 H 2.760593 4.149352 6.477318 6.206884 7.349654 43 H 3.055367 4.069567 6.033419 6.079778 7.350193 26 27 28 29 30 26 C 0.000000 27 C 1.383316 0.000000 28 C 2.406385 1.398389 0.000000 29 C 2.782940 2.420468 1.397346 0.000000 30 C 2.408692 2.783058 2.406418 1.384299 0.000000 31 C 3.717190 2.452621 1.433866 2.452935 3.718186 32 H 11.928453 13.250591 13.647916 12.780726 11.405823 33 H 11.075171 12.195482 12.177048 11.025897 9.778274 34 H 6.958287 8.235836 8.702447 8.002672 6.680921 35 H 8.181927 9.040462 8.959990 7.997318 7.017369 36 H 6.266486 7.324893 7.300014 6.200785 4.912134 37 H 2.912569 4.248252 5.289985 5.314722 4.315737 38 H 1.083723 2.128729 3.382172 3.866589 3.397165 39 H 2.144683 1.083741 2.154734 3.402171 3.866794 40 H 3.866803 3.402298 2.153649 1.083869 2.145847 41 H 3.386499 3.865542 3.390801 2.144226 1.082537 42 H 8.629163 9.736592 9.744104 8.637722 7.372700 43 H 8.474487 9.678640 9.902575 8.966876 7.654865 31 32 33 34 35 31 C 0.000000 32 H 15.059190 0.000000 33 H 13.463974 4.165480 0.000000 34 H 10.093539 5.613548 6.079466 0.000000 35 H 10.080106 8.068136 6.989033 4.187506 0.000000 36 H 8.613990 6.907145 4.888222 3.966232 5.163642 37 H 6.629511 9.734501 9.760709 5.038768 7.636724 38 H 4.579468 11.774075 11.295996 6.835417 8.514795 39 H 2.673048 14.055413 13.177490 9.005459 9.929538 40 H 2.673629 13.260572 11.199721 8.624169 8.187903 41 H 4.594420 10.786779 8.888492 6.297101 6.381227 42 H 11.046185 5.198046 2.576482 4.787163 6.238612 43 H 11.257027 4.795813 3.548096 4.770897 7.307886 36 37 38 39 40 36 H 0.000000 37 H 5.545261 0.000000 38 H 6.630091 2.244189 0.000000 39 H 8.328570 4.695284 2.451469 0.000000 40 H 6.509622 6.336536 4.950431 4.296925 0.000000 41 H 4.093425 4.788814 4.289270 4.949283 2.476237 42 H 2.497899 7.479794 8.879443 10.713301 8.884435 43 H 3.190375 6.906084 8.538352 10.562644 9.381520 41 42 43 41 H 0.000000 42 H 6.534745 0.000000 43 H 7.000022 1.775463 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196509 0.0637313 0.0615962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0100192788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000872 -0.000713 0.000471 Rot= 1.000000 0.000014 -0.000009 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2386 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3108 2925. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689362 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010550 -0.000004347 -0.000002675 2 9 -0.000009958 -0.000007374 -0.000002823 3 9 -0.000009497 -0.000005037 0.000006555 4 8 0.000004900 -0.000014382 -0.000016479 5 1 -0.000006824 0.000002370 0.000010198 6 7 0.000011375 0.000000215 -0.000022141 7 7 -0.000004288 0.000011845 0.000001072 8 7 0.000001005 -0.000003985 -0.000015194 9 7 -0.000006977 0.000000398 0.000001498 10 7 0.000005682 -0.000011567 -0.000023007 11 6 -0.000005363 -0.000011040 0.000013235 12 6 -0.000008122 -0.000003896 0.000030815 13 6 -0.000005865 -0.000005354 0.000003493 14 6 0.000010825 0.000023598 -0.000004556 15 6 -0.000002772 -0.000015424 0.000007878 16 6 -0.000005264 0.000010160 -0.000000895 17 6 0.000016432 0.000005691 0.000000278 18 6 -0.000000042 0.000002614 0.000001759 19 6 -0.000001774 -0.000006454 -0.000004330 20 6 0.000019135 0.000016019 -0.000006595 21 6 -0.000001683 -0.000005035 0.000005722 22 6 0.000004998 -0.000003032 0.000001709 23 6 0.000010972 0.000006480 -0.000000928 24 6 -0.000004831 0.000003324 -0.000000276 25 6 0.000001203 0.000007359 0.000000414 26 6 0.000002682 0.000001906 -0.000010140 27 6 -0.000001762 0.000009038 0.000008272 28 6 -0.000003345 -0.000008003 0.000000152 29 6 -0.000001397 0.000006741 0.000008527 30 6 -0.000001999 -0.000018767 -0.000006781 31 6 -0.000006034 0.000013188 0.000022597 32 1 0.000001057 0.000001220 -0.000003224 33 1 -0.000000107 0.000001605 0.000000421 34 1 -0.000000559 -0.000001582 -0.000001916 35 1 0.000005555 0.000003755 0.000003320 36 1 0.000001836 0.000002587 -0.000001999 37 1 -0.000000518 -0.000002677 -0.000002445 38 1 -0.000002305 -0.000000841 -0.000000724 39 1 -0.000001022 0.000000522 -0.000001115 40 1 -0.000000240 -0.000002635 0.000000118 41 1 0.000001184 0.000001529 -0.000001288 42 1 -0.000001417 0.000001443 0.000001045 43 1 0.000005675 -0.000002173 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030815 RMS 0.000008167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026240 RMS 0.000004040 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.92D-09 DEPred=-9.26D-09 R= 9.64D-01 Trust test= 9.64D-01 RLast= 2.67D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00226 0.00505 0.01024 0.01093 Eigenvalues --- 0.01429 0.01459 0.01554 0.01758 0.01804 Eigenvalues --- 0.01860 0.01885 0.01969 0.02096 0.02119 Eigenvalues --- 0.02130 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02342 0.02397 Eigenvalues --- 0.02430 0.02503 0.02527 0.02537 0.02618 Eigenvalues --- 0.02993 0.03372 0.04358 0.04687 0.04814 Eigenvalues --- 0.05518 0.05632 0.05802 0.06574 0.07089 Eigenvalues --- 0.08579 0.08884 0.09322 0.11233 0.12733 Eigenvalues --- 0.13152 0.15825 0.15897 0.15942 0.15993 Eigenvalues --- 0.16000 0.16001 0.16009 0.16107 0.16361 Eigenvalues --- 0.16902 0.17902 0.18131 0.20548 0.21187 Eigenvalues --- 0.22036 0.22736 0.22923 0.23141 0.23630 Eigenvalues --- 0.23949 0.24153 0.24372 0.24691 0.24998 Eigenvalues --- 0.25063 0.25647 0.25926 0.26271 0.27907 Eigenvalues --- 0.29661 0.30211 0.31472 0.31906 0.33087 Eigenvalues --- 0.33266 0.33388 0.34569 0.34997 0.35118 Eigenvalues --- 0.35269 0.35325 0.35385 0.35448 0.35475 Eigenvalues --- 0.35512 0.35694 0.35726 0.35795 0.35853 Eigenvalues --- 0.35982 0.36199 0.36494 0.40415 0.42198 Eigenvalues --- 0.42753 0.43879 0.45572 0.46041 0.46646 Eigenvalues --- 0.47032 0.47806 0.48205 0.49763 0.49844 Eigenvalues --- 0.50798 0.51494 0.52486 0.53121 0.54531 Eigenvalues --- 0.56200 0.56566 0.57744 0.59383 0.61253 Eigenvalues --- 0.64954 0.66228 1.59028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.39999465D-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: 1.70446 -0.70446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055076 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29565 0.00000 0.00001 0.00000 0.00001 3.29567 R2 3.24135 -0.00000 -0.00001 -0.00000 -0.00001 3.24134 R3 2.53995 0.00001 -0.00001 0.00001 -0.00000 2.53995 R4 2.55851 -0.00001 0.00002 -0.00001 0.00000 2.55852 R5 1.85473 -0.00001 -0.00001 -0.00001 -0.00002 1.85471 R6 2.60699 0.00001 0.00001 0.00001 0.00002 2.60701 R7 2.55776 0.00001 0.00001 0.00001 0.00002 2.55777 R8 2.49591 0.00002 -0.00001 0.00002 0.00001 2.49592 R9 2.56065 -0.00001 0.00000 -0.00001 -0.00001 2.56064 R10 2.49287 -0.00000 -0.00001 -0.00000 -0.00001 2.49286 R11 2.53222 -0.00002 0.00000 -0.00001 -0.00001 2.53221 R12 2.74683 -0.00000 -0.00000 -0.00000 -0.00000 2.74682 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60323 -0.00001 0.00000 -0.00000 0.00000 2.60323 R15 2.18719 -0.00003 0.00002 -0.00001 0.00001 2.18720 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R18 2.86521 -0.00001 0.00001 -0.00002 -0.00001 2.86521 R19 2.05089 0.00000 -0.00000 0.00000 0.00000 2.05089 R20 2.06515 0.00000 -0.00000 0.00000 0.00000 2.06515 R21 2.95676 -0.00001 -0.00004 -0.00001 -0.00005 2.95671 R22 2.77540 0.00000 -0.00000 0.00001 0.00000 2.77540 R23 2.79715 -0.00000 0.00000 -0.00000 -0.00000 2.79714 R24 2.77844 0.00001 -0.00001 0.00001 0.00000 2.77845 R25 2.98393 -0.00000 0.00004 -0.00001 0.00003 2.98396 R26 2.53971 -0.00001 -0.00000 -0.00000 -0.00001 2.53971 R27 2.04343 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73592 0.00000 0.00001 -0.00000 0.00001 2.73593 R29 2.54560 -0.00000 -0.00000 0.00000 -0.00000 2.54560 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51650 -0.00000 -0.00000 -0.00000 -0.00000 2.51649 R32 2.79155 -0.00000 -0.00000 0.00000 -0.00000 2.79155 R33 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R34 2.57979 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03998 0.00000 -0.00000 0.00000 -0.00000 2.03998 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64433 R38 2.64282 -0.00001 0.00000 -0.00001 -0.00001 2.64281 R39 2.61409 0.00001 0.00000 0.00001 0.00001 2.61410 R40 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64257 -0.00001 -0.00000 -0.00000 -0.00001 2.64257 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70961 0.00000 -0.00000 0.00000 -0.00000 2.70961 R45 2.61595 0.00001 -0.00000 0.00001 0.00001 2.61595 R46 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04570 0.00000 -0.00000 0.00000 0.00000 2.04570 A1 1.55332 -0.00000 0.00000 -0.00000 -0.00000 1.55332 A2 1.86998 0.00000 -0.00001 0.00002 0.00001 1.86999 A3 1.79670 -0.00001 0.00000 -0.00001 -0.00001 1.79669 A4 1.79586 0.00000 0.00001 -0.00000 0.00001 1.79587 A5 1.90746 0.00001 -0.00001 0.00001 0.00000 1.90746 A6 2.09485 -0.00000 -0.00000 0.00000 -0.00000 2.09485 A7 2.28076 -0.00001 0.00001 -0.00001 0.00000 2.28076 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99831 0.00000 -0.00000 0.00000 -0.00000 1.99831 A10 2.15906 -0.00000 0.00000 -0.00001 -0.00001 2.15905 A11 2.12581 0.00000 -0.00000 0.00001 0.00001 2.12582 A12 1.92641 0.00000 0.00000 0.00000 0.00001 1.92641 A13 2.21166 -0.00000 0.00002 -0.00001 0.00001 2.21167 A14 2.14511 -0.00000 -0.00002 0.00000 -0.00002 2.14510 A15 1.93176 -0.00001 0.00000 -0.00002 -0.00001 1.93175 A16 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A17 1.90161 0.00000 -0.00000 0.00001 0.00000 1.90161 A18 1.96044 0.00000 -0.00000 -0.00000 -0.00001 1.96044 A19 1.87450 0.00000 -0.00000 0.00001 0.00001 1.87451 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90593 A21 1.97074 -0.00000 -0.00000 -0.00000 -0.00001 1.97073 A22 2.00720 0.00000 0.00000 -0.00001 -0.00001 2.00719 A23 2.00539 0.00000 -0.00000 0.00002 0.00002 2.00541 A24 2.12775 -0.00000 -0.00001 -0.00001 -0.00001 2.12774 A25 2.10715 0.00000 -0.00000 0.00001 0.00001 2.10716 A26 2.03389 0.00000 0.00002 0.00000 0.00003 2.03391 A27 2.15110 -0.00001 0.00003 -0.00004 -0.00001 2.15109 A28 1.94450 0.00000 -0.00001 0.00000 -0.00001 1.94450 A29 2.08120 0.00000 -0.00001 0.00001 0.00001 2.08121 A30 2.10307 -0.00000 -0.00003 0.00001 -0.00002 2.10305 A31 2.10110 0.00000 0.00000 0.00000 0.00001 2.10110 A32 2.08218 -0.00000 -0.00000 0.00000 -0.00000 2.08218 A33 2.09982 -0.00000 0.00000 -0.00000 -0.00000 2.09982 A34 2.10845 -0.00001 0.00001 -0.00001 -0.00000 2.10845 A35 2.07270 0.00001 0.00000 0.00002 0.00002 2.07272 A36 2.08571 -0.00000 -0.00001 -0.00001 -0.00002 2.08569 A37 2.02887 -0.00000 0.00000 -0.00001 -0.00000 2.02887 A38 2.06376 0.00000 -0.00001 0.00002 0.00000 2.06377 A39 2.17439 -0.00000 0.00001 -0.00001 -0.00000 2.17439 A40 2.13693 0.00000 -0.00001 0.00001 -0.00001 2.13693 A41 2.05544 -0.00000 0.00000 -0.00001 -0.00001 2.05544 A42 2.11698 0.00001 -0.00001 0.00002 0.00001 2.11699 A43 2.10216 -0.00000 0.00001 -0.00001 -0.00000 2.10216 A44 2.18885 0.00001 0.00000 0.00002 0.00002 2.18887 A45 2.02739 -0.00000 0.00002 -0.00001 0.00000 2.02739 A46 2.14874 0.00000 0.00002 -0.00001 0.00001 2.14875 A47 1.93138 -0.00000 0.00000 -0.00001 -0.00001 1.93137 A48 1.93933 0.00000 -0.00001 0.00001 -0.00000 1.93933 A49 1.98897 0.00000 -0.00001 0.00000 -0.00000 1.98897 A50 2.19523 0.00000 0.00001 0.00001 0.00001 2.19524 A51 2.09872 -0.00000 -0.00000 -0.00001 -0.00001 2.09871 A52 1.93405 0.00001 0.00000 0.00001 0.00001 1.93406 A53 2.10056 -0.00001 0.00000 -0.00001 -0.00001 2.10055 A54 2.24856 0.00000 -0.00001 0.00001 -0.00000 2.24856 A55 1.99321 -0.00000 -0.00000 -0.00000 -0.00001 1.99320 A56 2.07743 -0.00000 -0.00000 -0.00000 -0.00000 2.07743 A57 2.21255 0.00000 0.00000 0.00000 0.00001 2.21256 A58 2.12061 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08845 A60 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07309 -0.00000 -0.00000 -0.00000 -0.00001 2.07308 A64 2.09058 0.00000 -0.00000 0.00000 -0.00000 2.09058 A65 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A66 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A68 2.09405 0.00000 -0.00001 0.00000 -0.00000 2.09404 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00001 2.09070 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10870 0.00000 0.00000 0.00000 0.00001 2.10871 A74 2.07585 -0.00000 -0.00001 0.00000 -0.00000 2.07585 A75 2.09863 -0.00000 0.00000 -0.00001 -0.00000 2.09863 A76 3.14137 -0.00000 0.00002 -0.00001 0.00001 3.14139 A77 3.14192 0.00000 -0.00000 -0.00001 -0.00001 3.14191 D1 0.00993 -0.00000 0.00012 -0.00023 -0.00010 0.00983 D2 3.12662 -0.00000 0.00009 -0.00013 -0.00004 3.12658 D3 -0.00866 0.00000 -0.00012 0.00023 0.00011 -0.00856 D4 3.13866 0.00000 0.00004 0.00009 0.00014 3.13880 D5 -0.81156 -0.00000 -0.00002 -0.00001 -0.00003 -0.81159 D6 1.73906 -0.00000 -0.00004 -0.00005 -0.00009 1.73897 D7 2.96030 -0.00000 -0.00001 -0.00005 -0.00006 2.96024 D8 -0.00833 -0.00000 0.00002 -0.00004 -0.00002 -0.00835 D9 3.13385 -0.00000 0.00002 -0.00005 -0.00003 3.13382 D10 0.00797 0.00000 -0.00005 0.00012 0.00007 0.00804 D11 -3.13028 0.00000 0.00000 0.00000 0.00001 -3.13027 D12 0.00014 0.00000 -0.00006 0.00013 0.00007 0.00021 D13 3.12664 0.00000 0.00003 0.00009 0.00012 3.12675 D14 0.00519 -0.00000 0.00002 -0.00006 -0.00003 0.00515 D15 -3.13699 -0.00000 0.00002 -0.00005 -0.00002 -3.13701 D16 -0.00540 -0.00000 0.00007 -0.00016 -0.00009 -0.00549 D17 3.13300 -0.00000 0.00002 -0.00005 -0.00003 3.13297 D18 -3.12975 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0.00001 -0.00003 -0.00002 -0.92710 D37 2.85158 0.00000 0.00003 0.00002 0.00004 2.85163 D38 1.54333 0.00000 0.00000 0.00002 0.00002 1.54335 D39 -0.04049 0.00000 0.00003 0.00001 0.00004 -0.04045 D40 -2.56446 0.00000 -0.00004 0.00006 0.00002 -2.56445 D41 2.45188 -0.00000 0.00001 -0.00004 -0.00002 2.45186 D42 -0.07209 -0.00000 -0.00006 0.00002 -0.00004 -0.07214 D43 0.09919 -0.00000 -0.00000 0.00001 0.00000 0.09920 D44 2.67043 0.00000 0.00001 0.00004 0.00004 2.67047 D45 -2.35887 -0.00000 0.00001 -0.00003 -0.00002 -2.35889 D46 0.21237 0.00000 0.00002 -0.00000 0.00002 0.21239 D47 -2.86193 0.00000 -0.00010 0.00005 -0.00005 -2.86198 D48 0.29390 0.00000 -0.00010 0.00004 -0.00006 0.29384 D49 -0.26743 -0.00000 -0.00002 -0.00001 -0.00003 -0.26746 D50 2.88841 -0.00000 -0.00003 -0.00002 -0.00005 2.88836 D51 2.30861 -0.00000 -0.00010 0.00004 -0.00007 2.30855 D52 -0.81874 -0.00000 -0.00011 0.00003 -0.00008 -0.81882 D53 0.04926 -0.00000 0.00010 -0.00005 0.00004 0.04930 D54 3.05217 -0.00000 0.00010 -0.00006 0.00005 3.05222 D55 -2.50215 0.00000 0.00002 -0.00001 0.00001 -2.50214 D56 0.50076 -0.00000 0.00003 -0.00001 0.00002 0.50078 D57 1.21303 -0.00000 0.00009 -0.00005 0.00004 1.21307 D58 -2.06724 -0.00000 0.00010 -0.00006 0.00004 -2.06720 D59 -0.20903 0.00000 0.00005 -0.00002 0.00003 -0.20900 D60 -2.56309 0.00000 0.00005 -0.00001 0.00004 -2.56305 D61 2.31507 0.00000 -0.00003 0.00003 -0.00001 2.31506 D62 -0.03899 0.00000 -0.00004 0.00004 0.00001 -0.03899 D63 3.13445 0.00000 -0.00000 0.00001 0.00001 3.13446 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02153 0.00000 0.00000 0.00002 0.00002 -0.02150 D66 2.92450 0.00000 0.00001 0.00001 0.00002 2.92452 D67 -2.84310 -0.00000 0.00003 0.00001 0.00005 -2.84305 D68 0.48177 0.00000 0.00002 0.00004 0.00005 0.48182 D69 0.49005 0.00000 0.00002 0.00003 0.00006 0.49010 D70 -2.46827 0.00000 0.00001 0.00005 0.00006 -2.46821 D71 -0.26228 -0.00000 -0.00003 -0.00005 -0.00008 -0.26235 D72 2.68305 -0.00000 -0.00001 -0.00007 -0.00008 2.68297 D73 2.75477 0.00000 0.00001 0.00004 0.00004 2.75481 D74 -0.24319 0.00000 -0.00000 0.00004 0.00004 -0.24315 D75 -0.10131 -0.00000 -0.00009 0.00001 -0.00009 -0.10140 D76 3.01395 0.00000 -0.00013 0.00011 -0.00003 3.01392 D77 1.23555 0.00000 -0.00012 0.00000 -0.00011 1.23544 D78 -1.93238 0.00000 -0.00016 0.00011 -0.00005 -1.93243 D79 -2.69663 -0.00000 -0.00011 -0.00002 -0.00013 -2.69676 D80 0.41862 0.00000 -0.00015 0.00008 -0.00006 0.41856 D81 0.00614 -0.00000 0.00010 -0.00020 -0.00010 0.00604 D82 -3.13555 -0.00000 0.00010 -0.00012 -0.00001 -3.13556 D83 3.14138 -0.00000 -0.00008 -0.00005 -0.00013 3.14125 D84 -0.00031 0.00000 -0.00007 0.00003 -0.00004 -0.00035 D85 -3.12978 -0.00000 -0.00089 -0.00002 -0.00091 -3.13068 D86 0.01185 -0.00000 -0.00088 -0.00003 -0.00091 0.01094 D87 0.01192 -0.00000 -0.00089 -0.00010 -0.00100 0.01092 D88 -3.12965 -0.00000 -0.00089 -0.00011 -0.00100 -3.13065 D89 -3.14098 -0.00000 -0.00005 -0.00001 -0.00005 -3.14104 D90 0.00147 -0.00000 -0.00010 -0.00001 -0.00011 0.00136 D91 0.00058 -0.00000 -0.00005 0.00000 -0.00005 0.00053 D92 -3.14015 -0.00000 -0.00011 -0.00000 -0.00011 -3.14026 D93 3.14134 0.00000 0.00004 0.00001 0.00004 3.14138 D94 -0.00010 0.00000 0.00004 0.00001 0.00004 -0.00005 D95 -0.00022 0.00000 0.00004 0.00000 0.00004 -0.00018 D96 3.14152 0.00000 0.00004 0.00000 0.00004 3.14156 D97 -0.00052 0.00000 0.00003 -0.00000 0.00003 -0.00049 D98 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14023 0.00000 0.00008 0.00000 0.00008 3.14031 D100 -0.00087 0.00000 0.00005 0.00000 0.00005 -0.00082 D101 0.00009 -0.00000 0.00001 -0.00000 0.00001 0.00010 D102 -3.14110 -0.00000 -0.00001 0.00000 -0.00000 -3.14110 D103 3.14119 0.00000 0.00004 -0.00000 0.00004 3.14123 D104 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00002 D105 0.00026 -0.00000 -0.00002 0.00000 -0.00002 0.00024 D106 3.14155 -0.00000 -0.00001 0.00000 -0.00001 3.14154 D107 3.14145 0.00000 -0.00001 0.00000 -0.00001 3.14145 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00001 3.14124 D111 -3.14149 -0.00000 -0.00001 -0.00000 -0.00001 -3.14150 D112 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003139 0.000006 NO RMS Displacement 0.000551 0.000004 NO Predicted change in Energy=-7.102174D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714002 5.283996 7.308765 2 9 0 -1.130199 7.886649 3.768280 3 9 0 3.826534 9.716568 3.933585 4 8 0 3.137473 5.680910 4.877165 5 1 0 3.381015 5.429982 3.960099 6 7 0 5.335700 7.391534 0.973873 7 7 0 4.510800 5.992428 2.527847 8 7 0 5.003029 7.110266 3.114587 9 7 0 2.012496 7.549083 8.470252 10 7 0 -0.431280 9.366363 15.446093 11 6 0 4.730554 6.211748 1.245736 12 6 0 5.484916 7.930144 2.170578 13 6 0 4.930805 7.266149 4.557954 14 6 0 3.525234 6.992677 5.056402 15 6 0 2.377709 8.046777 4.914584 16 6 0 1.040024 7.523889 4.556624 17 6 0 0.084776 8.353582 4.103495 18 6 0 0.277771 9.784998 4.203033 19 6 0 1.553671 10.216711 4.185428 20 6 0 2.587139 9.398886 4.376353 21 6 0 3.030163 7.621094 6.288073 22 6 0 2.280421 6.932689 7.358670 23 6 0 1.074497 5.487635 8.887256 24 6 0 1.325919 6.745682 9.353917 25 6 0 0.940814 7.293111 10.667854 26 6 0 0.254028 6.518941 11.609701 27 6 0 -0.101041 7.046890 12.838023 28 6 0 0.228975 8.370217 13.146856 29 6 0 0.915089 9.153570 12.215092 30 6 0 1.265104 8.615115 10.988777 31 6 0 -0.136460 8.921592 14.419023 32 1 0 4.444385 5.496104 0.488396 33 1 0 5.923686 8.890734 2.396125 34 1 0 0.834879 6.468926 4.676059 35 1 0 -0.580434 10.403974 4.458287 36 1 0 3.634975 8.426715 6.690441 37 1 0 0.560191 4.674364 9.376570 38 1 0 -0.008797 5.491240 11.387872 39 1 0 -0.632873 6.439220 13.560786 40 1 0 1.170656 10.179232 12.454823 41 1 0 1.796427 9.215470 10.261345 42 1 0 5.269868 8.266150 4.808716 43 1 0 5.592359 6.533993 5.027605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234340 0.000000 3 F 5.958384 5.286316 0.000000 4 O 2.845433 4.930308 4.201391 0.000000 5 H 3.743502 5.140337 4.309758 0.981472 0.000000 6 N 7.595345 7.061281 4.055029 4.795219 4.072594 7 N 5.584007 6.078455 4.039002 2.739045 1.908954 8 N 5.634190 6.216637 2.974510 2.937693 2.483783 9 N 2.562960 5.665600 5.345099 4.203084 5.167679 10 N 9.353291 11.791919 12.279637 11.748226 12.726223 11 C 6.835250 6.596738 4.508386 4.000872 3.130525 12 C 6.900932 6.805460 3.008277 4.230267 3.725533 13 C 4.673726 6.143645 2.759312 2.414730 2.476043 14 C 3.357572 4.912382 2.961601 1.379572 1.914340 15 C 3.715585 3.693923 2.418607 2.485150 2.960622 16 C 3.611876 2.337295 3.600092 2.810446 3.196956 17 C 4.727631 1.344083 3.985895 4.130460 4.408309 18 C 5.653968 2.403148 3.559636 5.047365 5.353065 19 C 5.840601 3.578598 2.340828 4.853908 5.128619 20 C 5.127741 4.058967 1.353908 3.791706 4.068871 21 C 2.869864 4.871190 3.250975 2.401352 3.216136 22 C 1.743992 5.043141 4.676715 2.908497 3.875528 23 C 1.715246 6.067938 7.070817 4.513763 5.440609 24 C 2.543576 6.207549 6.667776 4.945379 5.920114 25 C 3.989716 7.228105 7.716924 6.399733 7.376978 26 C 4.706874 8.079270 9.050436 7.371811 8.335484 27 C 6.080696 9.166494 10.091683 8.702249 9.672468 28 C 6.768557 9.488882 9.981957 9.169489 10.147751 29 C 6.299516 8.782763 8.796411 8.416860 9.385670 30 C 4.984009 7.642233 7.586163 7.033287 8.001529 31 C 8.198297 10.746951 11.237515 10.595646 11.573809 32 H 7.349655 6.895530 5.483009 4.582954 3.631508 33 H 7.407026 7.255914 2.728338 4.921536 4.570339 34 H 3.017956 2.587573 4.477550 2.441998 2.841622 35 H 6.293159 2.667448 4.491015 6.025415 6.378234 36 H 3.734855 5.615833 3.049701 3.327901 4.061979 37 H 2.445147 6.680502 8.106720 5.282060 6.153549 38 H 4.432843 8.065588 9.387735 7.233554 8.164949 39 H 6.777177 9.911385 11.104518 9.497148 10.454809 40 H 7.123235 9.273937 8.937520 9.029074 9.980050 41 H 4.917419 7.245054 6.664307 6.578824 7.519744 42 H 5.271401 6.495182 2.225484 3.351904 3.511661 43 H 4.669886 6.971970 3.800500 2.603238 2.692294 6 7 8 9 10 6 N 0.000000 7 N 2.247841 0.000000 8 N 2.184591 1.355034 0.000000 9 N 8.201476 6.631506 6.149715 0.000000 10 N 15.703603 14.236878 13.663372 7.611630 0.000000 11 C 1.353515 1.319167 2.091455 7.833897 15.435229 12 C 1.320784 2.198019 1.339988 7.203388 14.604910 13 C 3.609058 2.433127 1.453556 4.889034 12.317241 14 C 4.483739 2.892306 2.443021 3.775226 11.368116 15 C 4.970740 3.803543 3.318034 3.608858 10.979272 16 C 5.595217 4.302045 4.237448 4.032719 11.141812 17 C 6.188075 5.258080 5.168461 4.840650 11.399411 18 C 6.460557 5.925232 5.537777 5.120327 11.273172 19 C 5.709593 5.416341 4.763903 5.068183 11.465849 20 C 4.812580 4.326824 3.558983 4.529017 11.473929 21 C 5.797320 4.357079 3.771493 2.408887 9.944691 22 C 7.093017 5.403289 5.045430 1.298977 8.870317 23 C 9.187182 7.246039 7.168682 2.302890 7.767255 24 C 9.312389 7.570078 7.251434 1.377571 6.860782 25 C 10.644152 8.983111 8.578278 2.458348 5.386334 26 C 11.819715 10.043775 9.750367 3.742933 4.826527 27 C 13.055075 11.343752 10.981838 4.878182 3.505859 28 C 13.236993 11.694070 11.181480 5.072064 2.591280 29 C 12.207030 10.805771 10.183592 4.219302 3.506759 30 C 10.879577 9.434001 8.845311 2.835135 4.828018 31 C 14.596495 13.098744 12.549324 6.472223 1.157417 32 H 2.150066 2.100026 3.132808 8.592953 16.201350 33 H 2.148519 3.227038 2.129287 7.347956 14.522861 34 H 5.900405 4.284187 4.496998 4.116967 11.224613 35 H 7.497772 7.007781 6.620356 5.565030 11.037698 36 H 6.053364 4.901022 4.048622 2.563280 9.699423 37 H 10.039612 8.015586 8.055114 3.345835 7.735437 38 H 11.858589 9.958815 9.807492 4.102785 5.627098 39 H 13.962848 12.181245 11.888514 5.843227 3.487576 40 H 12.527213 11.279661 10.552045 4.848009 3.489219 41 H 10.104966 8.806976 8.111124 2.455921 5.645092 42 H 3.933867 3.308831 2.068174 4.952928 12.118884 43 H 4.151384 2.777023 2.083036 5.069284 12.363310 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481760 2.539191 0.000000 14 C 4.072324 3.612088 1.516201 0.000000 15 C 4.729023 4.147036 2.693486 1.564625 0.000000 16 C 5.128714 5.061158 3.899309 2.590026 1.480185 17 C 5.859820 5.751259 4.987288 3.820582 2.451436 18 C 6.429697 5.889458 5.302952 4.367071 2.817350 19 C 5.896957 4.974203 4.499958 3.878150 2.432966 20 C 4.955083 3.926800 3.174007 2.670642 1.470290 21 C 5.504794 4.803653 2.594559 1.468678 1.579043 22 C 6.625018 6.178996 3.870367 2.617937 2.687789 23 C 8.501995 8.398298 6.064411 4.790272 4.902009 24 C 8.810177 8.384542 6.022237 4.833903 4.744131 25 C 10.213118 9.657037 7.297371 6.185295 5.977691 26 C 11.293602 10.883507 8.494569 7.339683 7.188108 27 C 12.586616 12.073833 9.691599 8.585245 8.362109 28 C 12.905808 12.177736 9.853700 8.844116 8.514222 29 C 11.980771 11.102808 8.849864 7.920174 7.527394 30 C 10.616608 9.799828 7.524132 6.552371 6.201348 31 C 14.302678 13.513224 11.209744 10.236571 9.870193 32 H 1.080557 3.136398 4.464411 4.894002 5.510737 33 H 3.150226 1.079872 2.880728 4.053673 4.430446 34 H 5.197071 5.480460 4.174461 2.767126 2.219647 35 H 7.490116 6.938438 6.342684 5.371331 3.809882 36 H 5.979230 4.908974 2.752016 2.176830 2.208787 37 H 9.266388 9.315543 7.002762 5.729739 5.880974 38 H 11.218000 11.003983 8.613812 7.404809 7.357284 39 H 13.434231 13.014877 10.615522 9.482653 9.295410 40 H 12.411988 11.377035 9.218748 8.392545 7.928401 41 H 9.945485 8.984293 6.793589 5.917856 5.503779 42 H 4.148042 2.668130 1.085287 2.174127 2.902398 43 H 3.892182 3.181726 1.092830 2.117599 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343955 0.000000 18 C 2.412193 1.447794 0.000000 19 C 2.766390 2.373946 1.347074 0.000000 20 C 2.437556 2.725607 2.347829 1.331670 0.000000 21 C 2.639701 3.739549 4.074990 3.652174 2.647922 22 C 3.120827 4.175638 4.701523 4.624114 3.882064 23 C 4.785592 5.663706 6.406563 6.685878 6.159076 24 C 4.868404 5.629627 6.071875 6.230023 5.779819 25 C 6.116390 6.704342 6.960103 7.137568 6.835763 26 C 7.167539 7.729016 8.094840 8.395381 8.127658 27 C 8.373239 8.833683 9.066631 9.362331 9.184664 28 C 8.669842 9.044526 9.055162 9.245083 9.140067 29 C 7.830939 8.193132 8.062132 8.124873 8.018838 30 C 6.527942 6.990614 6.956277 6.995280 6.788684 31 C 10.030185 10.333523 10.260776 10.452768 10.416382 32 H 5.679090 6.343525 7.039447 6.656456 5.813543 33 H 5.512366 6.107088 5.995080 4.904778 3.913064 34 H 1.081340 2.107703 3.395653 3.847502 3.427084 35 H 3.306123 2.184603 1.088486 2.159612 3.324219 36 H 3.478799 4.393353 4.393512 3.716316 2.719941 37 H 5.619778 6.447324 7.277625 7.658497 7.171597 38 H 7.204001 7.827126 8.374986 8.754804 8.436230 39 H 9.222256 9.675750 9.979531 10.341554 10.172605 40 H 8.333634 8.617239 8.309315 8.278346 8.238753 41 H 5.998120 6.449164 6.271669 6.162644 5.940707 42 H 4.301869 5.233561 5.253074 4.243029 2.943988 43 H 4.682464 5.873530 6.284409 5.530160 4.202748 21 22 23 24 25 21 C 0.000000 22 C 1.477224 0.000000 23 C 3.889991 2.424667 0.000000 24 C 3.615272 2.219697 1.365163 0.000000 25 C 4.863685 3.588196 2.539320 1.474590 0.000000 26 C 6.102573 4.727444 3.024644 2.507774 1.399318 27 C 7.282582 5.975594 4.407009 3.777028 2.419860 28 C 7.446526 6.306982 5.212330 4.269519 2.795054 29 C 6.477004 5.511922 4.953684 3.762051 2.419900 30 C 5.118606 4.127845 3.772778 2.484199 1.398517 31 C 8.822196 7.723059 6.622608 5.703371 4.228917 32 H 6.336550 7.344874 9.049700 9.480703 10.914468 33 H 5.013155 6.460199 8.788088 8.611130 9.787896 34 H 2.957255 3.082380 4.330650 4.711695 6.049141 35 H 4.912124 5.352246 6.820921 6.401912 7.109880 36 H 1.084768 2.124490 4.474398 3.905344 4.935926 37 H 4.931814 3.482979 1.079513 2.208441 2.944508 38 H 6.307100 4.853119 2.725183 2.737164 2.160307 39 H 8.228427 6.870010 5.065818 4.650649 3.402157 40 H 6.930414 6.143485 5.894732 4.629146 3.402320 41 H 4.455450 3.724362 4.038077 2.672949 2.143079 42 H 2.760592 4.149358 6.477327 6.206883 7.349626 43 H 3.055391 4.069613 6.033477 6.079826 7.350206 26 27 28 29 30 26 C 0.000000 27 C 1.383321 0.000000 28 C 2.406386 1.398386 0.000000 29 C 2.782942 2.420468 1.397347 0.000000 30 C 2.408685 2.783055 2.406417 1.384302 0.000000 31 C 3.717190 2.452616 1.433864 2.452933 3.718185 32 H 11.928484 13.250628 13.647961 12.780782 11.405879 33 H 11.075216 12.195505 12.176982 11.025753 9.778140 34 H 6.958109 8.235754 8.702668 8.003172 6.681439 35 H 8.181231 9.039902 8.960053 7.998008 7.018072 36 H 6.266540 7.324923 7.299953 6.200634 4.911972 37 H 2.912573 4.248266 5.290000 5.314739 4.315743 38 H 1.083723 2.128730 3.382170 3.866590 3.397160 39 H 2.144686 1.083740 2.154732 3.402171 3.866789 40 H 3.866803 3.402297 2.153649 1.083867 2.145850 41 H 3.386492 3.865540 3.390801 2.144229 1.082538 42 H 8.629298 9.736685 9.744024 8.637477 7.372453 43 H 8.474786 9.678869 9.902517 8.966549 7.654526 31 32 33 34 35 31 C 0.000000 32 H 15.059233 0.000000 33 H 13.463892 4.165487 0.000000 34 H 10.093781 5.613505 6.079409 0.000000 35 H 10.080221 8.068211 6.988991 4.187498 0.000000 36 H 8.613919 6.907170 4.888217 3.966259 5.163501 37 H 6.629525 9.734570 9.760710 5.038919 7.636686 38 H 4.579464 11.774100 11.296124 6.834917 8.513570 39 H 2.673044 14.055440 13.177558 9.005195 9.928621 40 H 2.673629 13.260633 11.199506 8.624864 8.189104 41 H 4.594421 10.786840 8.888273 6.297897 6.382594 42 H 11.046084 5.198052 2.576466 4.787143 6.238520 43 H 11.256941 4.795777 3.548055 4.770894 7.307821 36 37 38 39 40 36 H 0.000000 37 H 5.545243 0.000000 38 H 6.630229 2.244186 0.000000 39 H 8.328643 4.695294 2.451467 0.000000 40 H 6.509400 6.336552 4.950431 4.296924 0.000000 41 H 4.093134 4.788816 4.289265 4.949280 2.476241 42 H 2.497908 7.479790 8.879736 10.713484 8.884052 43 H 3.190419 6.906115 8.538927 10.563033 9.380981 41 42 43 41 H 0.000000 42 H 6.534306 0.000000 43 H 6.999390 1.775466 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196497 0.0637300 0.0615968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0101269705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000540 -0.000454 0.000297 Rot= 1.000000 0.000009 -0.000005 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3253 356. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3047 2898. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689363 A.U. after 6 cycles NFock= 6 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 0.000001011 -0.000003469 -0.000001593 2 9 -0.000009409 -0.000005478 -0.000002893 3 9 -0.000010979 -0.000001931 0.000005718 4 8 0.000001830 -0.000009118 0.000000854 5 1 -0.000003287 0.000001627 0.000002350 6 7 0.000001351 -0.000000329 -0.000015093 7 7 0.000003027 0.000004158 0.000000956 8 7 -0.000006438 -0.000002441 -0.000014238 9 7 -0.000002575 -0.000001619 0.000002397 10 7 0.000008859 -0.000016775 -0.000033286 11 6 -0.000003173 -0.000003203 0.000007627 12 6 0.000005279 -0.000006390 0.000025931 13 6 -0.000006655 -0.000003877 0.000006065 14 6 0.000009417 0.000013250 -0.000009801 15 6 -0.000003544 -0.000008517 0.000010496 16 6 -0.000004665 0.000004410 -0.000000989 17 6 0.000016347 0.000009466 0.000001958 18 6 -0.000000936 0.000000819 -0.000000959 19 6 -0.000004316 -0.000008128 -0.000001255 20 6 0.000020446 0.000016552 -0.000006779 21 6 -0.000004945 -0.000005495 0.000001390 22 6 -0.000003199 -0.000001765 0.000000367 23 6 0.000001170 0.000006768 -0.000001879 24 6 0.000000383 0.000002594 -0.000000844 25 6 0.000000803 0.000005341 0.000000698 26 6 0.000001082 0.000002309 -0.000005257 27 6 -0.000000023 0.000006164 0.000002258 28 6 -0.000002417 -0.000006400 0.000000316 29 6 -0.000001770 0.000002006 0.000005460 30 6 -0.000001539 -0.000012418 -0.000004823 31 6 -0.000009552 0.000019580 0.000033797 32 1 0.000000694 0.000001140 -0.000002588 33 1 0.000000523 0.000001064 -0.000001581 34 1 -0.000000713 -0.000000050 -0.000001302 35 1 0.000004760 0.000004252 0.000002291 36 1 0.000002541 0.000001271 -0.000001706 37 1 -0.000001626 -0.000002209 -0.000002629 38 1 -0.000002158 -0.000001259 -0.000001041 39 1 -0.000001525 0.000000105 -0.000000346 40 1 0.000000099 -0.000001235 0.000000413 41 1 0.000001055 0.000001094 -0.000000789 42 1 -0.000000404 0.000000090 0.000000566 43 1 0.000005171 -0.000001955 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033797 RMS 0.000007545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038171 RMS 0.000003654 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= -8.23D-09 DEPred=-7.10D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.00D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00200 0.00454 0.01035 0.01080 Eigenvalues --- 0.01355 0.01458 0.01540 0.01763 0.01804 Eigenvalues --- 0.01860 0.01887 0.01963 0.02096 0.02108 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02345 0.02398 Eigenvalues --- 0.02410 0.02496 0.02529 0.02537 0.02622 Eigenvalues --- 0.02985 0.03577 0.04683 0.04893 0.05140 Eigenvalues --- 0.05522 0.05678 0.05841 0.06578 0.07169 Eigenvalues --- 0.08612 0.08922 0.09323 0.11124 0.12711 Eigenvalues --- 0.13067 0.15676 0.15857 0.15964 0.15996 Eigenvalues --- 0.16000 0.16001 0.16009 0.16097 0.16281 Eigenvalues --- 0.16843 0.17906 0.18007 0.20478 0.21246 Eigenvalues --- 0.22027 0.22768 0.22915 0.23332 0.23635 Eigenvalues --- 0.23921 0.24176 0.24397 0.24578 0.24998 Eigenvalues --- 0.25074 0.25860 0.25947 0.26124 0.28024 Eigenvalues --- 0.29625 0.30342 0.30883 0.31950 0.32771 Eigenvalues --- 0.33284 0.33409 0.34455 0.34992 0.35124 Eigenvalues --- 0.35292 0.35333 0.35372 0.35425 0.35476 Eigenvalues --- 0.35489 0.35632 0.35749 0.35825 0.35924 Eigenvalues --- 0.35982 0.36284 0.36655 0.40439 0.42186 Eigenvalues --- 0.42753 0.44394 0.45829 0.46204 0.46688 Eigenvalues --- 0.46929 0.47635 0.48249 0.49470 0.49764 Eigenvalues --- 0.50400 0.51131 0.51941 0.52554 0.54343 Eigenvalues --- 0.54909 0.56323 0.58105 0.58654 0.61175 Eigenvalues --- 0.65016 0.66308 1.59392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.08153063D-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: 1.34137 -0.34137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019339 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 3.29567 -0.00000 0.00000 0.00000 0.00001 3.29567 R2 3.24134 -0.00000 -0.00000 -0.00000 -0.00001 3.24134 R3 2.53995 0.00001 -0.00000 0.00001 0.00001 2.53996 R4 2.55852 -0.00001 0.00000 -0.00002 -0.00002 2.55850 R5 1.85471 -0.00000 -0.00001 -0.00001 -0.00002 1.85469 R6 2.60701 0.00001 0.00001 0.00002 0.00003 2.60704 R7 2.55777 0.00000 0.00001 0.00001 0.00002 2.55779 R8 2.49592 0.00001 0.00000 0.00002 0.00002 2.49594 R9 2.56064 -0.00000 -0.00000 -0.00001 -0.00001 2.56063 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00001 2.49286 R11 2.53221 -0.00001 -0.00000 -0.00002 -0.00002 2.53219 R12 2.74682 0.00000 -0.00000 0.00000 0.00000 2.74682 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60323 -0.00001 0.00000 -0.00001 -0.00001 2.60323 R15 2.18720 -0.00004 0.00000 -0.00001 -0.00001 2.18719 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04066 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86521 -0.00001 -0.00000 -0.00002 -0.00002 2.86518 R19 2.05089 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06515 0.00000 0.00000 0.00001 0.00001 2.06516 R21 2.95671 0.00000 -0.00002 -0.00003 -0.00005 2.95667 R22 2.77540 -0.00000 0.00000 0.00001 0.00001 2.77541 R23 2.79714 0.00000 -0.00000 0.00001 0.00001 2.79715 R24 2.77845 0.00001 0.00000 0.00002 0.00002 2.77847 R25 2.98396 -0.00000 0.00001 -0.00000 0.00000 2.98396 R26 2.53971 -0.00000 -0.00000 -0.00001 -0.00001 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73593 -0.00000 0.00000 0.00001 0.00001 2.73595 R29 2.54560 -0.00000 -0.00000 -0.00001 -0.00001 2.54559 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51649 -0.00000 -0.00000 -0.00001 -0.00001 2.51648 R32 2.79155 -0.00000 -0.00000 -0.00001 -0.00001 2.79154 R33 2.04991 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03998 0.00000 -0.00000 0.00000 0.00000 2.03998 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64281 -0.00001 -0.00000 -0.00001 -0.00001 2.64280 R39 2.61410 0.00000 0.00000 0.00001 0.00001 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64257 -0.00000 -0.00000 -0.00001 -0.00001 2.64256 R42 2.04797 0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70961 0.00000 -0.00000 0.00000 0.00000 2.70961 R45 2.61595 0.00001 0.00000 0.00001 0.00001 2.61596 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A1 1.55332 -0.00000 -0.00000 -0.00001 -0.00001 1.55330 A2 1.86999 -0.00000 0.00000 -0.00001 -0.00001 1.86998 A3 1.79669 -0.00001 -0.00000 -0.00001 -0.00001 1.79668 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90746 0.00000 0.00000 0.00001 0.00001 1.90746 A6 2.09485 0.00000 -0.00000 0.00002 0.00002 2.09487 A7 2.28076 -0.00001 0.00000 -0.00003 -0.00002 2.28073 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99831 0.00000 -0.00000 -0.00000 -0.00000 1.99831 A10 2.15905 -0.00000 -0.00000 -0.00001 -0.00001 2.15904 A11 2.12582 0.00000 0.00000 0.00001 0.00002 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A14 2.14510 0.00000 -0.00001 0.00001 -0.00000 2.14509 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00001 1.93174 A16 1.88886 -0.00000 0.00000 -0.00001 -0.00001 1.88885 A17 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90161 A18 1.96044 -0.00000 -0.00000 -0.00001 -0.00001 1.96042 A19 1.87451 0.00000 0.00000 0.00002 0.00003 1.87454 A20 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A21 1.97073 -0.00000 -0.00000 -0.00000 -0.00001 1.97072 A22 2.00719 0.00000 -0.00000 0.00002 0.00001 2.00721 A23 2.00541 -0.00000 0.00001 -0.00002 -0.00002 2.00539 A24 2.12774 0.00000 -0.00000 0.00001 0.00000 2.12774 A25 2.10716 0.00000 0.00000 -0.00000 0.00000 2.10716 A26 2.03391 0.00000 0.00001 0.00002 0.00003 2.03394 A27 2.15109 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A28 1.94450 -0.00000 -0.00000 -0.00001 -0.00001 1.94448 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10305 0.00000 -0.00001 -0.00001 -0.00001 2.10303 A31 2.10110 0.00000 0.00000 0.00001 0.00001 2.10111 A32 2.08218 -0.00000 -0.00000 -0.00000 -0.00001 2.08217 A33 2.09982 -0.00000 -0.00000 -0.00000 -0.00000 2.09981 A34 2.10845 -0.00001 -0.00000 -0.00001 -0.00001 2.10844 A35 2.07272 0.00000 0.00001 0.00002 0.00002 2.07274 A36 2.08569 0.00000 -0.00001 -0.00001 -0.00001 2.08567 A37 2.02887 -0.00000 -0.00000 -0.00003 -0.00003 2.02884 A38 2.06377 0.00000 0.00000 0.00003 0.00003 2.06380 A39 2.17439 -0.00000 -0.00000 -0.00001 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2.12062 0.00000 0.00000 0.00000 0.00001 2.12062 A59 2.08845 -0.00000 -0.00000 0.00000 -0.00000 2.08845 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00001 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09058 0.00000 -0.00000 0.00000 0.00000 2.09058 A65 2.09920 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A68 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09070 0.00000 -0.00000 -0.00000 -0.00000 2.09070 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09300 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10871 0.00000 0.00000 0.00000 0.00001 2.10872 A74 2.07585 -0.00000 -0.00000 0.00000 -0.00000 2.07585 A75 2.09863 -0.00000 -0.00000 -0.00001 -0.00001 2.09862 A76 3.14139 -0.00000 0.00000 -0.00002 -0.00001 3.14138 A77 3.14191 0.00000 -0.00000 0.00001 0.00001 3.14192 D1 0.00983 0.00000 -0.00003 0.00006 0.00002 0.00985 D2 3.12658 0.00000 -0.00001 0.00004 0.00003 3.12661 D3 -0.00856 -0.00000 0.00004 -0.00005 -0.00002 -0.00857 D4 3.13880 -0.00000 0.00005 -0.00003 0.00002 3.13881 D5 -0.81159 -0.00000 -0.00001 -0.00014 -0.00015 -0.81174 D6 1.73897 0.00000 -0.00003 -0.00011 -0.00014 1.73884 D7 2.96024 -0.00000 -0.00002 -0.00010 -0.00012 2.96012 D8 -0.00835 0.00000 -0.00001 0.00002 0.00001 -0.00834 D9 3.13382 0.00000 -0.00001 0.00001 0.00000 3.13383 D10 0.00804 -0.00000 0.00002 -0.00005 -0.00003 0.00801 D11 -3.13027 0.00000 0.00000 0.00002 0.00002 -3.13025 D12 0.00021 -0.00000 0.00003 -0.00005 -0.00003 0.00019 D13 3.12675 -0.00000 0.00004 0.00005 0.00009 3.12685 D14 0.00515 0.00000 -0.00001 0.00002 0.00001 0.00516 D15 -3.13701 0.00000 -0.00001 0.00002 0.00002 -3.13700 D16 -0.00549 0.00000 -0.00003 0.00007 0.00003 -0.00545 D17 3.13297 -0.00000 -0.00001 -0.00000 -0.00001 3.13295 D18 -3.12990 0.00000 -0.00005 -0.00005 -0.00010 -3.13000 D19 0.00856 -0.00000 -0.00003 -0.00012 -0.00015 0.00841 D20 -0.87386 -0.00000 0.00000 0.00013 0.00013 -0.87373 D21 -3.02911 0.00000 0.00001 0.00015 0.00016 -3.02896 D22 1.18355 0.00000 0.00001 0.00016 0.00016 1.18371 D23 2.24899 0.00000 0.00002 0.00026 0.00028 2.24928 D24 0.09374 0.00000 0.00003 0.00028 0.00031 0.09405 D25 -1.97678 0.00000 0.00003 0.00028 0.00031 -1.97647 D26 -0.00821 -0.00000 0.00002 -0.00005 -0.00003 -0.00823 D27 -3.12647 -0.00000 0.00000 -0.00003 -0.00003 -3.12650 D28 0.00138 0.00000 0.00001 0.00000 0.00001 0.00140 D29 -3.14020 0.00000 -0.00002 0.00002 0.00000 -3.14020 D30 1.14680 0.00000 -0.00000 0.00004 0.00004 1.14684 D31 -1.35766 -0.00000 0.00002 0.00000 0.00002 -1.35764 D32 -2.66593 -0.00000 0.00001 -0.00000 0.00000 -2.66593 D33 -3.02299 0.00000 -0.00001 0.00003 0.00002 -3.02297 D34 0.75574 -0.00000 0.00001 -0.00001 0.00000 0.75574 D35 -0.55254 -0.00000 0.00000 -0.00002 -0.00002 -0.55256 D36 -0.92710 0.00000 -0.00001 0.00004 0.00003 -0.92707 D37 2.85163 -0.00000 0.00002 -0.00000 0.00001 2.85164 D38 1.54335 -0.00000 0.00001 -0.00001 -0.00001 1.54334 D39 -0.04045 -0.00000 0.00001 -0.00002 -0.00001 -0.04046 D40 -2.56445 -0.00000 0.00001 -0.00004 -0.00003 -2.56448 D41 2.45186 -0.00000 -0.00001 0.00001 0.00000 2.45186 D42 -0.07214 -0.00000 -0.00001 -0.00001 -0.00002 -0.07216 D43 0.09920 -0.00000 0.00000 -0.00004 -0.00004 0.09916 D44 2.67047 -0.00000 0.00001 -0.00002 -0.00000 2.67047 D45 -2.35889 0.00000 -0.00001 0.00000 -0.00001 -2.35890 D46 0.21239 0.00000 0.00001 0.00003 0.00003 0.21242 D47 -2.86198 -0.00000 -0.00002 -0.00006 -0.00008 -2.86206 D48 0.29384 -0.00000 -0.00002 -0.00007 -0.00010 0.29374 D49 -0.26746 -0.00000 -0.00001 -0.00004 -0.00005 -0.26751 D50 2.88836 -0.00000 -0.00002 -0.00006 -0.00008 2.88829 D51 2.30855 -0.00000 -0.00002 -0.00008 -0.00010 2.30845 D52 -0.81882 -0.00000 -0.00003 -0.00009 -0.00012 -0.81894 D53 0.04930 -0.00000 0.00001 0.00008 0.00009 0.04939 D54 3.05222 -0.00000 0.00002 0.00005 0.00007 3.05229 D55 -2.50214 -0.00000 0.00000 0.00005 0.00006 -2.50208 D56 0.50078 -0.00000 0.00001 0.00003 0.00003 0.50081 D57 1.21307 -0.00000 0.00001 0.00008 0.00010 1.21317 D58 -2.06720 -0.00000 0.00001 0.00006 0.00007 -2.06712 D59 -0.20900 0.00000 0.00001 0.00004 0.00005 -0.20896 D60 -2.56305 0.00000 0.00001 0.00003 0.00005 -2.56301 D61 2.31506 -0.00000 -0.00000 0.00000 -0.00000 2.31506 D62 -0.03899 -0.00000 0.00000 -0.00000 -0.00000 -0.03899 D63 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D64 -0.20270 -0.00000 -0.00000 0.00001 0.00001 -0.20270 D65 -0.02150 0.00000 0.00001 0.00002 0.00003 -0.02147 D66 2.92452 -0.00000 0.00001 0.00002 0.00003 2.92454 D67 -2.84305 -0.00000 0.00002 0.00003 0.00005 -2.84300 D68 0.48182 0.00000 0.00002 0.00007 0.00009 0.48191 D69 0.49010 0.00000 0.00002 0.00004 0.00006 0.49016 D70 -2.46821 0.00000 0.00002 0.00008 0.00010 -2.46811 D71 -0.26235 -0.00000 -0.00003 -0.00005 -0.00008 -0.26243 D72 2.68297 -0.00000 -0.00003 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-0.00003 0.00133 D91 0.00053 -0.00000 -0.00002 0.00000 -0.00002 0.00051 D92 -3.14026 -0.00000 -0.00004 0.00001 -0.00003 -3.14029 D93 3.14138 0.00000 0.00001 -0.00000 0.00001 3.14140 D94 -0.00005 0.00000 0.00002 -0.00000 0.00001 -0.00004 D95 -0.00018 0.00000 0.00001 -0.00000 0.00001 -0.00017 D96 3.14156 0.00000 0.00001 -0.00000 0.00001 3.14158 D97 -0.00049 0.00000 0.00001 0.00000 0.00001 -0.00048 D98 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14031 0.00000 0.00003 -0.00000 0.00003 3.14033 D100 -0.00082 0.00000 0.00002 -0.00000 0.00002 -0.00080 D101 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D102 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14123 0.00000 0.00001 -0.00000 0.00001 3.14124 D104 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00003 D105 0.00024 -0.00000 -0.00001 0.00000 -0.00001 0.00023 D106 3.14154 0.00000 -0.00000 0.00000 -0.00000 3.14154 D107 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D112 -0.00006 -0.00000 -0.00000 -0.00000 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000967 0.000006 NO RMS Displacement 0.000193 0.000004 NO Predicted change in Energy=-4.662881D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714229 5.283910 7.308836 2 9 0 -1.130274 7.886489 3.768495 3 9 0 3.826407 9.716556 3.933465 4 8 0 3.137576 5.680879 4.877193 5 1 0 3.380987 5.429990 3.960092 6 7 0 5.335827 7.391547 0.973832 7 7 0 4.510635 5.992568 2.527767 8 7 0 5.002977 7.110340 3.114527 9 7 0 2.012535 7.549073 8.470243 10 7 0 -0.431400 9.366453 15.445999 11 6 0 4.730494 6.211843 1.245670 12 6 0 5.485058 7.930132 2.170559 13 6 0 4.930802 7.266215 4.557898 14 6 0 3.525268 6.992688 5.056385 15 6 0 2.377707 8.046714 4.914587 16 6 0 1.040015 7.523798 4.556673 17 6 0 0.084706 8.353471 4.103651 18 6 0 0.277662 9.784895 4.203260 19 6 0 1.553550 10.216619 4.185526 20 6 0 2.587071 9.398846 4.376349 21 6 0 3.030204 7.621082 6.288075 22 6 0 2.280515 6.932653 7.358687 23 6 0 1.074668 5.487586 8.887295 24 6 0 1.325991 6.745666 9.353921 25 6 0 0.940828 7.293121 10.667830 26 6 0 0.253765 6.519060 11.609562 27 6 0 -0.101338 7.047032 12.837871 28 6 0 0.228915 8.370274 13.146798 29 6 0 0.915296 9.153524 12.215145 30 6 0 1.265344 8.615039 10.988845 31 6 0 -0.136554 8.921676 14.418944 32 1 0 4.444266 5.496245 0.488307 33 1 0 5.923937 8.890668 2.396134 34 1 0 0.834926 6.468815 4.676041 35 1 0 -0.580506 10.403843 4.458696 36 1 0 3.634976 8.426750 6.690412 37 1 0 0.560427 4.674283 9.376627 38 1 0 -0.009271 5.491429 11.387654 39 1 0 -0.633384 6.439443 13.560541 40 1 0 1.171045 10.179122 12.454944 41 1 0 1.796873 9.215320 10.261499 42 1 0 5.269816 8.266240 4.808643 43 1 0 5.592427 6.534099 5.027519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234371 0.000000 3 F 5.958421 5.286308 0.000000 4 O 2.845416 4.930363 4.201404 0.000000 5 H 3.743462 5.140289 4.309728 0.981462 0.000000 6 N 7.595419 7.061555 4.055051 4.795301 4.072696 7 N 5.583969 6.078339 4.038841 2.739022 1.908967 8 N 5.634177 6.216659 2.974447 2.937698 2.483830 9 N 2.562971 5.665469 5.345135 4.203079 5.167653 10 N 9.353304 11.791642 12.279655 11.748222 12.726197 11 C 6.835269 6.596793 4.508284 4.000908 3.130583 12 C 6.900981 6.805727 3.008366 4.230328 3.725622 13 C 4.673708 6.143659 2.759306 2.414726 2.476091 14 C 3.357577 4.912394 2.961602 1.379586 1.914341 15 C 3.715606 3.693932 2.418616 2.485151 2.960553 16 C 3.611934 2.337290 3.600077 2.810489 3.196887 17 C 4.727660 1.344090 3.985887 4.130513 4.408267 18 C 5.653954 2.403174 3.559642 5.047399 5.353031 19 C 5.840592 3.578593 2.340829 4.853914 5.128564 20 C 5.127771 4.058986 1.353898 3.791725 4.068831 21 C 2.869864 4.871170 3.251020 2.401355 3.216121 22 C 1.743996 5.043091 4.676756 2.908489 3.875498 23 C 1.715242 6.067836 7.070834 4.513743 5.440566 24 C 2.543587 6.207391 6.667804 4.945372 5.920085 25 C 3.989726 7.227889 7.716947 6.399727 7.376949 26 C 4.706888 8.078847 9.050427 7.371819 8.335465 27 C 6.080716 9.166078 10.091679 8.702260 9.672454 28 C 6.768575 9.488626 9.981980 9.169489 10.147729 29 C 6.299529 8.782689 8.796464 8.416848 9.385639 30 C 4.984013 7.642201 7.586223 7.033267 8.001491 31 C 8.198315 10.746681 11.237534 10.595645 11.573787 32 H 7.349681 6.895535 5.482872 4.582996 3.631562 33 H 7.407090 7.256282 2.728572 4.921606 4.570432 34 H 3.018076 2.587557 4.477522 2.442029 2.841508 35 H 6.293078 2.667525 4.491004 6.025418 6.378185 36 H 3.734858 5.615789 3.049754 3.327908 4.061985 37 H 2.445130 6.680411 8.106735 5.282030 6.153495 38 H 4.432862 8.065020 9.387707 7.233577 8.164943 39 H 6.777194 9.910854 11.104495 9.497163 10.454798 40 H 7.123242 9.273976 8.937590 9.029050 9.980010 41 H 4.917422 7.245211 6.664402 6.578792 7.519699 42 H 5.271381 6.495173 2.225485 3.351900 3.511699 43 H 4.669883 6.972002 3.800501 2.603243 2.692383 6 7 8 9 10 6 N 0.000000 7 N 2.247843 0.000000 8 N 2.184591 1.355028 0.000000 9 N 8.201540 6.631458 6.149710 0.000000 10 N 15.703655 14.236837 13.663371 7.611626 0.000000 11 C 1.353524 1.319163 2.091451 7.833897 15.435221 12 C 1.320795 2.198011 1.339976 7.203447 14.604958 13 C 3.609055 2.433136 1.453557 4.889043 12.317263 14 C 4.483798 2.892248 2.443006 3.775229 11.368116 15 C 4.970841 3.803394 3.317989 3.608835 10.979228 16 C 5.595376 4.301898 4.237428 4.032675 11.141717 17 C 6.188322 5.257958 5.168475 4.840528 11.399183 18 C 6.460831 5.925123 5.537796 5.120140 11.272846 19 C 5.709783 5.416191 4.763881 5.068065 11.465647 20 C 4.812694 4.326671 3.558940 4.528987 11.473856 21 C 5.797392 4.357023 3.771485 2.408879 9.944677 22 C 7.093087 5.403239 5.045421 1.298978 8.870314 23 C 9.187244 7.245998 7.168668 2.302880 7.767268 24 C 9.312456 7.570039 7.251432 1.377568 6.860784 25 C 10.644214 8.983072 8.578278 2.458344 5.386336 26 C 11.819786 10.043762 9.750398 3.742930 4.826525 27 C 13.055147 11.343740 10.981870 4.878184 3.505850 28 C 13.237052 11.694034 11.181484 5.072064 2.591276 29 C 12.207078 10.805711 10.183564 4.219299 3.506758 30 C 10.879625 9.433934 8.845276 2.835125 4.828021 31 C 14.596550 13.098707 12.549325 6.472222 1.157412 32 H 2.150067 2.100033 3.132809 8.592946 16.201333 33 H 2.148529 3.227032 2.129277 7.348043 14.522935 34 H 5.900500 4.284009 4.496947 4.117000 11.224610 35 H 7.498080 7.007679 6.620366 5.564718 11.037175 36 H 6.053414 4.900983 4.048619 2.563286 9.699421 37 H 10.039668 8.015541 8.055093 3.345828 7.735467 38 H 11.858676 9.958829 9.807555 4.102789 5.627092 39 H 13.962923 12.181245 11.888561 5.843227 3.487569 40 H 12.527246 11.279581 10.551991 4.848000 3.489222 41 H 10.105003 8.806886 8.111058 2.455909 5.645094 42 H 3.933855 3.308827 2.068173 4.952931 12.118897 43 H 4.151318 2.777101 2.083037 5.069334 12.363391 11 12 13 14 15 11 C 0.000000 12 C 2.092201 0.000000 13 C 3.481764 2.539167 0.000000 14 C 4.072326 3.612142 1.516190 0.000000 15 C 4.728985 4.147156 2.693455 1.564600 0.000000 16 C 5.128703 5.061329 3.899304 2.590033 1.480190 17 C 5.859861 5.751510 4.987296 3.820589 2.451443 18 C 6.429754 5.889736 5.302945 4.367057 2.817347 19 C 5.896945 4.974422 4.499931 3.878118 2.432952 20 C 4.955037 3.926953 3.173980 2.670628 1.470304 21 C 5.504796 4.803723 2.594555 1.468682 1.579045 22 C 6.625024 6.179056 3.870363 2.617940 2.687788 23 C 8.502003 8.398340 6.064403 4.790266 4.901986 24 C 8.810184 8.384599 6.022249 4.833907 4.744104 25 C 10.213120 9.657092 7.297389 6.185298 5.977653 26 C 11.293615 10.883581 8.494639 7.339700 7.188015 27 C 12.586630 12.073907 9.691668 8.585264 8.362025 28 C 12.905808 12.177791 9.853725 8.844121 8.514183 29 C 11.980759 11.102842 8.849839 7.920164 7.527405 30 C 10.616594 9.799860 7.524094 6.552356 6.201368 31 C 14.302674 13.513275 11.209767 10.236574 9.870151 32 H 1.080558 3.136404 4.464424 4.894000 5.510672 33 H 3.150235 1.079874 2.880692 4.053748 4.430644 34 H 5.197012 5.480568 4.174447 2.767137 2.219649 35 H 7.490202 6.938724 6.342639 5.371275 3.809845 36 H 5.979229 4.909022 2.752021 2.176835 2.208779 37 H 9.266391 9.315576 7.002745 5.729728 5.880953 38 H 11.218030 11.004079 8.613928 7.404844 7.357156 39 H 13.434249 13.014960 10.615616 9.482676 9.295296 40 H 12.411962 11.377049 9.218684 8.392521 7.928442 41 H 9.945460 8.984304 6.793496 5.917825 5.503860 42 H 4.148035 2.668105 1.085289 2.174110 2.902363 43 H 3.892192 3.181612 1.092834 2.117613 3.554600 16 17 18 19 20 16 C 0.000000 17 C 1.343950 0.000000 18 C 2.412185 1.447801 0.000000 19 C 2.766361 2.373927 1.347067 0.000000 20 C 2.437560 2.725620 2.347842 1.331666 0.000000 21 C 2.639709 3.739527 4.074926 3.652127 2.647924 22 C 3.120829 4.175591 4.701428 4.624053 3.882064 23 C 4.785567 5.663619 6.406424 6.685785 6.159055 24 C 4.868353 5.629491 6.071673 6.229897 5.779785 25 C 6.116313 6.704158 6.959841 7.137404 6.835710 26 C 7.167352 7.728671 8.094416 8.395100 8.127537 27 C 8.373066 8.833346 9.066204 9.362052 9.184548 28 C 8.669755 9.044313 9.054855 9.244893 9.140002 29 C 7.830948 8.193064 8.061979 8.124797 8.018836 30 C 6.527972 6.990582 6.956166 6.995233 6.788698 31 C 10.030093 10.333300 10.260455 10.452568 10.416311 32 H 5.679040 6.343518 7.039459 6.656396 5.813462 33 H 5.512617 6.107439 5.995478 4.905135 3.913332 34 H 1.081342 2.107697 3.395651 3.847475 3.427084 35 H 3.306108 2.184626 1.088485 2.159600 3.324206 36 H 3.478790 4.393304 4.393408 3.716238 2.719919 37 H 5.619760 6.447249 7.277502 7.658415 7.171580 38 H 7.203737 7.826674 8.374467 8.754455 8.436071 39 H 9.222024 9.675326 9.979017 10.341212 10.172452 40 H 8.333702 8.617264 8.309263 8.278345 8.238790 41 H 5.998259 6.449294 6.271736 6.162731 5.940798 42 H 4.301851 5.233545 5.253037 4.242981 2.943942 43 H 4.682484 5.873554 6.284409 5.530139 4.202732 21 22 23 24 25 21 C 0.000000 22 C 1.477220 0.000000 23 C 3.889971 2.424650 0.000000 24 C 3.615261 2.219693 1.365162 0.000000 25 C 4.863672 3.588192 2.539325 1.474589 0.000000 26 C 6.102565 4.727443 3.024658 2.507775 1.399316 27 C 7.282577 5.975597 4.407030 3.777035 2.419865 28 C 7.446516 6.306984 5.212346 4.269525 2.795061 29 C 6.476988 5.511920 4.953694 3.762054 2.419904 30 C 5.118586 4.127838 3.772775 2.484192 1.398510 31 C 8.822184 7.723060 6.622625 5.703377 4.228924 32 H 6.336546 7.344877 9.049711 9.480707 10.914464 33 H 5.013256 6.460285 8.788148 8.611210 9.787976 34 H 2.957299 3.082444 4.330698 4.711725 6.049150 35 H 4.911987 5.352060 6.820680 6.401579 7.109458 36 H 1.084769 2.124496 4.474390 3.905348 4.935930 37 H 4.931793 3.482961 1.079514 2.208445 2.944523 38 H 6.307102 4.853124 2.725203 2.737170 2.160307 39 H 8.228422 6.870012 5.065837 4.650653 3.402159 40 H 6.930391 6.143478 5.894737 4.629144 3.402320 41 H 4.455424 3.724351 4.038071 2.672942 2.143075 42 H 2.760581 4.149349 6.477314 6.206888 7.349637 43 H 3.055408 4.069638 6.033508 6.079885 7.350279 26 27 28 29 30 26 C 0.000000 27 C 1.383327 0.000000 28 C 2.406388 1.398382 0.000000 29 C 2.782940 2.420463 1.397347 0.000000 30 C 2.408674 2.783049 2.406420 1.384308 0.000000 31 C 3.717194 2.452615 1.433864 2.452932 3.718188 32 H 11.928486 13.250630 13.647953 12.780768 11.405864 33 H 11.075316 12.195606 12.177063 11.025812 9.778197 34 H 6.958016 8.235678 8.702673 8.003262 6.681544 35 H 8.180613 9.039267 8.959558 7.997701 7.017823 36 H 6.266571 7.324952 7.299957 6.200608 4.911939 37 H 2.912600 4.248303 5.290032 5.314763 4.315751 38 H 1.083724 2.128734 3.382169 3.866588 3.397150 39 H 2.144689 1.083739 2.154728 3.402167 3.866783 40 H 3.866798 3.402290 2.153649 1.083865 2.145855 41 H 3.386484 3.865536 3.390803 2.144231 1.082540 42 H 8.629363 9.736748 9.744041 8.637441 7.372405 43 H 8.474953 9.679032 9.902600 8.966543 7.654500 31 32 33 34 35 31 C 0.000000 32 H 15.059221 0.000000 33 H 13.463969 4.165494 0.000000 34 H 10.093782 5.613408 6.079587 0.000000 35 H 10.079705 8.068262 6.989395 4.187497 0.000000 36 H 8.613919 6.907164 4.888290 3.966292 5.163308 37 H 6.629561 9.734581 9.760759 5.038968 7.636467 38 H 4.579466 11.774115 11.296247 6.834742 8.512848 39 H 2.673046 14.055443 13.177669 9.005062 9.927882 40 H 2.673627 13.260608 11.199542 8.625003 8.188920 41 H 4.594422 10.786820 8.888308 6.298092 6.382557 42 H 11.046100 5.198049 2.576429 4.787126 6.238436 43 H 11.257025 4.795817 3.547887 4.770914 7.307776 36 37 38 39 40 36 H 0.000000 37 H 5.545233 0.000000 38 H 6.630289 2.244217 0.000000 39 H 8.328684 4.695328 2.451466 0.000000 40 H 6.509347 6.336571 4.950426 4.296919 0.000000 41 H 4.093059 4.788821 4.289259 4.949275 2.476242 42 H 2.497903 7.479771 8.879849 10.713575 8.883972 43 H 3.190447 6.906134 8.539174 10.563246 9.380909 41 42 43 41 H 0.000000 42 H 6.534196 0.000000 43 H 6.999266 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196522 0.0637303 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0127469319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000352 -0.000265 0.000178 Rot= 1.000000 0.000006 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1932 30. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 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 0.000000211 0.000002757 -0.000001838 2 9 -0.000004948 -0.000001243 -0.000002049 3 9 -0.000006370 -0.000000174 0.000003156 4 8 -0.000001732 -0.000000987 0.000008420 5 1 -0.000000216 0.000000464 -0.000004450 6 7 0.000000486 -0.000002809 -0.000004780 7 7 0.000000327 -0.000000481 0.000002224 8 7 -0.000002578 -0.000004327 -0.000008109 9 7 -0.000002481 -0.000001501 -0.000001301 10 7 0.000006131 -0.000012237 -0.000024342 11 6 0.000001371 0.000005578 0.000001855 12 6 0.000002504 -0.000002940 0.000010102 13 6 -0.000002506 -0.000003282 0.000005353 14 6 0.000006719 0.000002084 -0.000006648 15 6 -0.000004334 -0.000002834 0.000010237 16 6 -0.000000968 -0.000001092 -0.000001071 17 6 0.000009661 0.000008910 0.000001785 18 6 -0.000000962 -0.000000055 -0.000001773 19 6 -0.000002706 -0.000007309 0.000001537 20 6 0.000013980 0.000011468 -0.000005761 21 6 -0.000003120 -0.000002226 -0.000001900 22 6 -0.000001160 -0.000001007 -0.000000003 23 6 -0.000000899 0.000001235 0.000002616 24 6 -0.000000457 0.000000437 -0.000001314 25 6 -0.000000417 0.000001197 0.000000354 26 6 -0.000001242 0.000001565 0.000000265 27 6 0.000000634 0.000001157 -0.000003291 28 6 -0.000001245 -0.000002283 -0.000000100 29 6 -0.000001093 -0.000002296 0.000000832 30 6 -0.000000088 -0.000002466 -0.000001038 31 6 -0.000006890 0.000014280 0.000025433 32 1 0.000000472 0.000000797 -0.000000834 33 1 0.000001234 -0.000000211 -0.000002097 34 1 -0.000000598 0.000000934 0.000000006 35 1 0.000003030 0.000003458 0.000000767 36 1 0.000002370 -0.000000414 -0.000000846 37 1 -0.000001682 -0.000001240 -0.000001210 38 1 -0.000001929 -0.000000918 -0.000001161 39 1 -0.000001878 -0.000000277 -0.000000003 40 1 0.000000448 0.000000135 0.000000500 41 1 0.000000389 0.000000224 0.000000100 42 1 0.000000348 -0.000001048 -0.000000123 43 1 0.000002185 -0.000001024 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025433 RMS 0.000004953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027797 RMS 0.000002516 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= -6.55D-09 DEPred=-4.66D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.91D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00083 0.00212 0.00373 0.01044 0.01057 Eigenvalues --- 0.01295 0.01458 0.01530 0.01752 0.01804 Eigenvalues --- 0.01860 0.01887 0.01964 0.02085 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02338 0.02399 Eigenvalues --- 0.02438 0.02485 0.02531 0.02538 0.02622 Eigenvalues --- 0.03018 0.03593 0.04714 0.04977 0.05243 Eigenvalues --- 0.05522 0.05720 0.05867 0.06613 0.07211 Eigenvalues --- 0.08531 0.08935 0.09221 0.10746 0.12552 Eigenvalues --- 0.13051 0.15194 0.15848 0.15982 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16041 0.16164 Eigenvalues --- 0.16791 0.17598 0.17997 0.20378 0.21251 Eigenvalues --- 0.22038 0.22754 0.22877 0.23172 0.23630 Eigenvalues --- 0.23989 0.24101 0.24387 0.24703 0.24997 Eigenvalues --- 0.25087 0.25651 0.25920 0.26205 0.28479 Eigenvalues --- 0.29106 0.30168 0.30980 0.31953 0.32744 Eigenvalues --- 0.33284 0.33535 0.34406 0.34997 0.35148 Eigenvalues --- 0.35283 0.35326 0.35362 0.35423 0.35475 Eigenvalues --- 0.35502 0.35612 0.35751 0.35820 0.35952 Eigenvalues --- 0.35975 0.36276 0.36655 0.40407 0.42202 Eigenvalues --- 0.42753 0.43980 0.45788 0.46066 0.46542 Eigenvalues --- 0.46925 0.47853 0.48318 0.49633 0.49789 Eigenvalues --- 0.50231 0.51377 0.51658 0.52555 0.54514 Eigenvalues --- 0.55327 0.56343 0.58603 0.59941 0.64555 Eigenvalues --- 0.66260 0.68305 1.41572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.64989270D-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: 1.66170 -0.66170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014195 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 3.29567 -0.00000 0.00000 -0.00001 -0.00000 3.29567 R2 3.24134 0.00000 -0.00000 0.00000 0.00000 3.24134 R3 2.53996 0.00001 0.00001 0.00001 0.00002 2.53998 R4 2.55850 -0.00001 -0.00001 -0.00001 -0.00002 2.55847 R5 1.85469 0.00000 -0.00001 0.00001 -0.00001 1.85469 R6 2.60704 0.00000 0.00002 -0.00000 0.00001 2.60705 R7 2.55779 -0.00000 0.00001 -0.00001 0.00000 2.55779 R8 2.49594 0.00000 0.00001 -0.00000 0.00001 2.49595 R9 2.56063 -0.00000 -0.00001 -0.00000 -0.00001 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53219 -0.00000 -0.00001 -0.00000 -0.00001 2.53217 R12 2.74682 0.00000 0.00000 0.00001 0.00001 2.74683 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60323 -0.00000 -0.00000 0.00000 -0.00000 2.60322 R15 2.18719 -0.00003 -0.00001 -0.00001 -0.00002 2.18718 R16 2.04196 -0.00000 0.00000 -0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86518 -0.00000 -0.00001 -0.00000 -0.00002 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00001 2.06516 R21 2.95667 0.00000 -0.00003 0.00002 -0.00001 2.95665 R22 2.77541 -0.00000 0.00000 0.00000 0.00001 2.77541 R23 2.79715 0.00000 0.00001 -0.00000 0.00000 2.79716 R24 2.77847 0.00001 0.00002 0.00001 0.00003 2.77850 R25 2.98396 -0.00000 0.00000 -0.00002 -0.00001 2.98395 R26 2.53970 0.00000 -0.00001 0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00001 -0.00001 -0.00000 2.73594 R29 2.54559 -0.00000 -0.00001 -0.00000 -0.00001 2.54558 R30 2.05694 0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51648 -0.00000 -0.00001 0.00000 -0.00001 2.51648 R32 2.79154 -0.00000 -0.00001 0.00000 -0.00000 2.79154 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03998 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00001 -0.00000 -0.00001 2.64279 R39 2.61411 -0.00000 0.00001 -0.00000 0.00001 2.61412 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00001 0.00000 -0.00001 2.64255 R42 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70961 0.00000 0.00000 0.00000 0.00000 2.70961 R45 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R47 2.04570 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55330 0.00000 -0.00001 0.00001 -0.00000 1.55330 A2 1.86998 -0.00000 -0.00000 -0.00002 -0.00002 1.86996 A3 1.79668 -0.00000 -0.00001 -0.00001 -0.00001 1.79666 A4 1.79587 -0.00000 0.00000 -0.00001 -0.00001 1.79587 A5 1.90746 0.00000 0.00001 0.00000 0.00001 1.90747 A6 2.09487 0.00000 0.00001 0.00001 0.00002 2.09489 A7 2.28073 -0.00001 -0.00002 -0.00001 -0.00003 2.28070 A8 1.95517 0.00000 -0.00000 0.00001 0.00000 1.95518 A9 1.99831 0.00000 -0.00000 0.00001 0.00001 1.99832 A10 2.15904 -0.00000 -0.00001 -0.00001 -0.00002 2.15902 A11 2.12584 -0.00000 0.00001 -0.00000 0.00001 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92642 A13 2.21167 -0.00000 -0.00000 -0.00001 -0.00002 2.21166 A14 2.14509 0.00000 -0.00000 0.00001 0.00001 2.14511 A15 1.93174 0.00000 -0.00001 0.00001 0.00001 1.93175 A16 1.88885 -0.00000 -0.00000 -0.00001 -0.00002 1.88884 A17 1.90161 -0.00000 -0.00000 0.00000 0.00000 1.90161 A18 1.96042 -0.00000 -0.00001 -0.00000 -0.00001 1.96041 A19 1.87454 -0.00000 0.00002 0.00000 0.00002 1.87456 A20 1.90593 0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 -0.00001 1.97071 A22 2.00721 -0.00000 0.00001 -0.00001 -0.00000 2.00720 A23 2.00539 -0.00000 -0.00001 0.00000 -0.00001 2.00538 A24 2.12774 0.00000 0.00000 0.00002 0.00002 2.12776 A25 2.10716 0.00000 0.00000 0.00000 0.00000 2.10717 A26 2.03394 -0.00000 0.00002 -0.00002 0.00001 2.03395 A27 2.15108 0.00000 -0.00000 -0.00001 -0.00001 2.15107 A28 1.94448 -0.00000 -0.00001 0.00000 -0.00000 1.94448 A29 2.08121 -0.00000 0.00000 0.00000 0.00000 2.08122 A30 2.10303 0.00000 -0.00001 0.00002 0.00001 2.10304 A31 2.10111 0.00000 0.00001 -0.00000 0.00001 2.10112 A32 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A33 2.09981 -0.00000 -0.00000 -0.00000 -0.00000 2.09981 A34 2.10844 -0.00000 -0.00001 -0.00001 -0.00001 2.10842 A35 2.07274 0.00000 0.00001 -0.00000 0.00001 2.07276 A36 2.08567 0.00000 -0.00001 0.00001 -0.00000 2.08567 A37 2.02884 -0.00000 -0.00002 -0.00000 -0.00002 2.02882 A38 2.06380 0.00000 0.00002 0.00001 0.00003 2.06383 A39 2.17438 -0.00000 -0.00001 -0.00001 -0.00001 2.17436 A40 2.13696 0.00001 0.00002 0.00001 0.00003 2.13700 A41 2.05545 0.00001 0.00001 0.00001 0.00001 2.05546 A42 2.11701 0.00000 0.00001 0.00000 0.00001 2.11703 A43 2.10213 -0.00001 -0.00002 -0.00001 -0.00003 2.10210 A44 2.18888 -0.00000 0.00000 0.00000 0.00001 2.18888 A45 2.02739 -0.00000 0.00000 -0.00001 -0.00001 2.02738 A46 2.14875 -0.00000 0.00000 -0.00001 -0.00001 2.14874 A47 1.93135 0.00000 -0.00001 -0.00000 -0.00001 1.93134 A48 1.93934 0.00000 0.00001 0.00001 0.00001 1.93935 A49 1.98898 -0.00000 0.00001 -0.00001 -0.00000 1.98897 A50 2.19524 -0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09870 0.00000 -0.00001 0.00000 -0.00000 2.09870 A52 1.93407 -0.00000 0.00001 -0.00001 0.00000 1.93408 A53 2.10053 -0.00000 -0.00001 -0.00000 -0.00002 2.10051 A54 2.24857 0.00000 0.00000 0.00001 0.00001 2.24858 A55 1.99319 -0.00000 -0.00001 0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 -0.00000 0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00001 -0.00000 0.00001 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 0.00000 2.12063 A59 2.08845 0.00000 -0.00000 0.00000 0.00000 2.08845 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07410 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09058 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09338 -0.00000 -0.00000 -0.00000 -0.00001 2.09338 A68 2.09405 0.00000 0.00000 0.00000 0.00001 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09070 0.00000 -0.00000 0.00000 0.00000 2.09070 A71 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 0.00000 2.10872 A74 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00001 2.09862 A76 3.14138 -0.00000 -0.00001 -0.00002 -0.00003 3.14135 A77 3.14192 0.00000 0.00001 -0.00000 0.00000 3.14193 D1 0.00985 -0.00000 0.00002 -0.00003 -0.00001 0.00984 D2 3.12661 -0.00000 0.00002 -0.00003 -0.00001 3.12660 D3 -0.00857 0.00000 -0.00001 0.00002 0.00001 -0.00856 D4 3.13881 0.00000 0.00001 0.00001 0.00002 3.13883 D5 -0.81174 -0.00000 -0.00010 -0.00005 -0.00015 -0.81190 D6 1.73884 0.00000 -0.00009 -0.00004 -0.00013 1.73870 D7 2.96012 -0.00000 -0.00008 -0.00006 -0.00014 2.95998 D8 -0.00834 -0.00000 0.00001 -0.00001 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 0.00000 3.13383 D10 0.00801 -0.00000 -0.00002 0.00001 -0.00001 0.00800 D11 -3.13025 0.00000 0.00002 0.00000 0.00002 -3.13023 D12 0.00019 -0.00000 -0.00002 0.00001 -0.00001 0.00018 D13 3.12685 -0.00000 0.00006 0.00001 0.00007 3.12692 D14 0.00516 0.00000 0.00001 0.00000 0.00001 0.00517 D15 -3.13700 0.00000 0.00001 -0.00001 0.00000 -3.13699 D16 -0.00545 0.00000 0.00002 -0.00001 0.00001 -0.00544 D17 3.13295 0.00000 -0.00001 -0.00000 -0.00001 3.13294 D18 -3.13000 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0.00000 0.00002 -0.92705 D37 2.85164 -0.00000 0.00001 0.00000 0.00001 2.85165 D38 1.54334 -0.00000 -0.00000 0.00001 0.00000 1.54335 D39 -0.04046 -0.00000 -0.00001 -0.00001 -0.00001 -0.04048 D40 -2.56448 -0.00000 -0.00002 0.00003 0.00001 -2.56447 D41 2.45186 0.00000 0.00000 -0.00000 -0.00000 2.45186 D42 -0.07216 0.00000 -0.00001 0.00003 0.00002 -0.07214 D43 0.09916 0.00000 -0.00003 0.00001 -0.00001 0.09914 D44 2.67047 0.00000 -0.00000 0.00001 0.00001 2.67048 D45 -2.35890 0.00000 -0.00000 0.00001 0.00000 -2.35889 D46 0.21242 0.00000 0.00002 0.00001 0.00003 0.21245 D47 -2.86206 -0.00000 -0.00005 0.00005 -0.00000 -2.86206 D48 0.29374 -0.00000 -0.00006 0.00005 -0.00001 0.29373 D49 -0.26751 -0.00000 -0.00004 0.00001 -0.00002 -0.26754 D50 2.88829 -0.00000 -0.00005 0.00002 -0.00003 2.88826 D51 2.30845 0.00000 -0.00007 0.00005 -0.00001 2.30843 D52 -0.81894 0.00000 -0.00008 0.00006 -0.00002 -0.81896 D53 0.04939 -0.00000 0.00006 -0.00006 0.00000 0.04940 D54 3.05229 -0.00000 0.00005 -0.00006 -0.00001 3.05228 D55 -2.50208 -0.00000 0.00004 -0.00002 0.00002 -2.50206 D56 0.50081 -0.00000 0.00002 -0.00002 0.00001 0.50082 D57 1.21317 0.00000 0.00006 -0.00005 0.00001 1.21318 D58 -2.06712 -0.00000 0.00005 -0.00005 -0.00000 -2.06712 D59 -0.20896 -0.00000 0.00003 -0.00003 -0.00000 -0.20896 D60 -2.56301 -0.00000 0.00003 -0.00003 0.00000 -2.56301 D61 2.31506 -0.00000 -0.00000 0.00001 0.00001 2.31507 D62 -0.03899 -0.00000 -0.00000 0.00001 0.00001 -0.03898 D63 3.13447 -0.00000 0.00001 -0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 0.00000 -0.20270 D65 -0.02147 -0.00000 0.00002 -0.00001 0.00001 -0.02147 D66 2.92454 -0.00000 0.00002 -0.00001 0.00001 2.92455 D67 -2.84300 -0.00000 0.00003 -0.00001 0.00003 -2.84298 D68 0.48191 0.00000 0.00006 -0.00001 0.00006 0.48197 D69 0.49016 -0.00000 0.00004 -0.00001 0.00003 0.49019 D70 -2.46811 0.00000 0.00007 -0.00001 0.00006 -2.46805 D71 -0.26243 0.00000 -0.00005 0.00001 -0.00004 -0.26247 D72 2.68285 0.00000 -0.00008 0.00001 -0.00007 2.68278 D73 2.75482 -0.00000 0.00000 0.00001 0.00001 2.75483 D74 -0.24312 0.00000 0.00002 0.00001 0.00003 -0.24309 D75 -0.10133 0.00000 0.00004 0.00009 0.00013 -0.10120 D76 3.01399 0.00000 0.00005 0.00009 0.00013 3.01412 D77 1.23548 0.00000 0.00003 0.00009 0.00012 1.23560 D78 -1.93239 0.00000 0.00003 0.00009 0.00012 -1.93227 D79 -2.69673 0.00000 0.00002 0.00009 0.00011 -2.69662 D80 0.41859 0.00000 0.00002 0.00009 0.00011 0.41870 D81 0.00605 -0.00000 0.00000 -0.00001 -0.00001 0.00604 D82 -3.13555 -0.00000 0.00001 -0.00001 -0.00000 -3.13555 D83 3.14122 -0.00000 -0.00002 0.00001 -0.00001 3.14121 D84 -0.00037 -0.00000 -0.00001 0.00001 -0.00001 -0.00038 D85 -3.13097 -0.00000 -0.00019 0.00006 -0.00014 -3.13111 D86 0.01064 -0.00000 -0.00019 0.00006 -0.00014 0.01051 D87 0.01062 -0.00000 -0.00020 0.00006 -0.00014 0.01047 D88 -3.13095 -0.00000 -0.00020 0.00006 -0.00014 -3.13109 D89 -3.14105 -0.00000 -0.00001 0.00000 -0.00001 -3.14106 D90 0.00133 -0.00000 -0.00002 0.00001 -0.00001 0.00131 D91 0.00051 -0.00000 -0.00001 0.00000 -0.00001 0.00051 D92 -3.14029 -0.00000 -0.00002 0.00000 -0.00002 -3.14031 D93 3.14140 0.00000 0.00001 -0.00000 0.00000 3.14140 D94 -0.00004 0.00000 0.00001 -0.00000 0.00001 -0.00003 D95 -0.00017 0.00000 0.00001 -0.00000 0.00001 -0.00017 D96 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D97 -0.00048 0.00000 0.00001 -0.00000 0.00001 -0.00048 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14033 0.00000 0.00002 -0.00000 0.00001 3.14035 D100 -0.00080 0.00000 0.00001 -0.00000 0.00001 -0.00079 D101 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14124 0.00000 0.00001 -0.00000 0.00001 3.14124 D104 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D105 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D106 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D107 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D108 -0.00044 -0.00000 0.00000 -0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000592 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-2.637459D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714468 5.283799 7.308938 2 9 0 -1.130315 7.886442 3.768701 3 9 0 3.826369 9.716533 3.933438 4 8 0 3.137589 5.680841 4.877178 5 1 0 3.380848 5.430021 3.960021 6 7 0 5.335938 7.391608 0.973785 7 7 0 4.510405 5.992707 2.527619 8 7 0 5.002922 7.110358 3.114449 9 7 0 2.012560 7.549045 8.470236 10 7 0 -0.431614 9.366565 15.445871 11 6 0 4.730366 6.212007 1.245545 12 6 0 5.485211 7.930101 2.170556 13 6 0 4.930801 7.266173 4.557834 14 6 0 3.525291 6.992655 5.056365 15 6 0 2.377724 8.046673 4.914638 16 6 0 1.040014 7.523765 4.556769 17 6 0 0.084681 8.353441 4.103810 18 6 0 0.277636 9.784861 4.203444 19 6 0 1.553523 10.216569 4.185625 20 6 0 2.587071 9.398819 4.376389 21 6 0 3.030274 7.621029 6.288088 22 6 0 2.280618 6.932591 7.358717 23 6 0 1.074874 5.487500 8.887381 24 6 0 1.326072 6.745627 9.353945 25 6 0 0.940844 7.293120 10.667818 26 6 0 0.253690 6.519106 11.609521 27 6 0 -0.101467 7.047113 12.837802 28 6 0 0.228813 8.370345 13.146728 29 6 0 0.915278 9.153551 12.215100 30 6 0 1.265383 8.615028 10.988830 31 6 0 -0.136714 8.921789 14.418841 32 1 0 4.444044 5.496505 0.488125 33 1 0 5.924250 8.890551 2.396190 34 1 0 0.834933 6.468776 4.676115 35 1 0 -0.580492 10.403820 4.458989 36 1 0 3.635062 8.426700 6.690400 37 1 0 0.560710 4.674165 9.376741 38 1 0 -0.009382 5.491483 11.387611 39 1 0 -0.633584 6.439556 13.560448 40 1 0 1.171048 10.179144 12.454895 41 1 0 1.796975 9.215282 10.261505 42 1 0 5.269828 8.266190 4.808594 43 1 0 5.592455 6.534043 5.027401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234483 0.000000 3 F 5.958462 5.286311 0.000000 4 O 2.845413 4.930355 4.201413 0.000000 5 H 3.743454 5.140155 4.309684 0.981459 0.000000 6 N 7.595530 7.061788 4.055074 4.795409 4.072814 7 N 5.583979 6.078176 4.038702 2.739034 1.909002 8 N 5.634180 6.216666 2.974419 2.937720 2.483878 9 N 2.562969 5.665326 5.345133 4.203087 5.167640 10 N 9.353306 11.791321 12.279618 11.748236 12.726193 11 C 6.835346 6.596789 4.508180 4.000979 3.130668 12 C 6.901043 6.805964 3.008463 4.230402 3.725712 13 C 4.673669 6.143663 2.759331 2.414719 2.476123 14 C 3.357582 4.912392 2.961609 1.379593 1.914330 15 C 3.715651 3.693938 2.418627 2.485148 2.960476 16 C 3.612031 2.337287 3.600077 2.810490 3.196776 17 C 4.727764 1.344099 3.985885 4.130513 4.408149 18 C 5.654038 2.403191 3.559646 5.047398 5.352925 19 C 5.840651 3.578590 2.340825 4.853899 5.128455 20 C 5.127833 4.059006 1.353886 3.791730 4.068759 21 C 2.869865 4.871166 3.251044 2.401356 3.216102 22 C 1.743995 5.043065 4.676775 2.908490 3.875481 23 C 1.715242 6.067838 7.070856 4.513746 5.440560 24 C 2.543589 6.207274 6.667808 4.945382 5.920079 25 C 3.989729 7.227693 7.716934 6.399738 7.376944 26 C 4.706896 8.078585 9.050405 7.371838 8.335471 27 C 6.080726 9.165783 10.091650 8.702282 9.672461 28 C 6.768584 9.488350 9.981952 9.169508 10.147730 29 C 6.299533 8.782464 8.796439 8.416857 9.385630 30 C 4.984011 7.642019 7.586206 7.033270 8.001475 31 C 8.198327 10.746379 11.237497 10.595666 11.573789 32 H 7.349784 6.895466 5.482731 4.583077 3.631648 33 H 7.407160 7.256645 2.728824 4.921688 4.570528 34 H 3.018196 2.587542 4.477520 2.442026 2.841388 35 H 6.293144 2.667582 4.490990 6.025408 6.378076 36 H 3.734849 5.615782 3.049772 3.327911 4.061979 37 H 2.445121 6.680449 8.106760 5.282023 6.153483 38 H 4.432873 8.064745 9.387691 7.233603 8.164957 39 H 6.777204 9.910526 11.104462 9.497187 10.454808 40 H 7.123242 9.273765 8.937559 9.029053 9.979993 41 H 4.917420 7.245091 6.664393 6.578792 7.519678 42 H 5.271335 6.495184 2.225526 3.351892 3.511720 43 H 4.669829 6.972011 3.800534 2.603245 2.692465 6 7 8 9 10 6 N 0.000000 7 N 2.247851 0.000000 8 N 2.184593 1.355023 0.000000 9 N 8.201610 6.631448 6.149728 0.000000 10 N 15.703707 14.236843 13.663404 7.611627 0.000000 11 C 1.353526 1.319163 2.091441 7.833920 15.435237 12 C 1.320802 2.198007 1.339968 7.203504 14.605007 13 C 3.609055 2.433150 1.453561 4.889073 12.317325 14 C 4.483868 2.892214 2.443007 3.775240 11.368130 15 C 4.970962 3.803283 3.317986 3.608775 10.979134 16 C 5.595553 4.301767 4.237432 4.032580 11.141550 17 C 6.188529 5.257801 5.168480 4.840397 11.398918 18 C 6.461020 5.924960 5.537798 5.119994 11.272540 19 C 5.709902 5.416007 4.763854 5.067966 11.465444 20 C 4.812783 4.326518 3.558915 4.528941 11.473750 21 C 5.797460 4.356988 3.771487 2.408877 9.944675 22 C 7.093169 5.403225 5.045429 1.298978 8.870315 23 C 9.187345 7.246011 7.168680 2.302875 7.767268 24 C 9.312541 7.570045 7.251453 1.377566 6.860783 25 C 10.644287 8.983077 8.578302 2.458342 5.386335 26 C 11.819873 10.043787 9.750437 3.742928 4.826515 27 C 13.055228 11.343765 10.981912 4.878184 3.505835 28 C 13.237115 11.694044 11.181517 5.072068 2.591269 29 C 12.207124 10.805700 10.183581 4.219299 3.506761 30 C 10.879674 9.433918 8.845287 2.835121 4.828025 31 C 14.596607 13.098717 12.549360 6.472227 1.157403 32 H 2.150059 2.100037 3.132801 8.592969 16.201345 33 H 2.148529 3.227031 2.129278 7.348128 14.523008 34 H 5.900671 4.283896 4.496950 4.116932 11.224481 35 H 7.498281 7.007520 6.620362 5.564509 11.036740 36 H 6.053436 4.900947 4.048607 2.563319 9.699458 37 H 10.039770 8.015554 8.055097 3.345826 7.735481 38 H 11.858782 9.958873 9.807607 4.102790 5.627079 39 H 13.963011 12.181280 11.888611 5.843227 3.487549 40 H 12.527272 11.279555 10.551996 4.847997 3.489234 41 H 10.105038 8.806854 8.111055 2.455905 5.645099 42 H 3.933831 3.308820 2.068166 4.952950 12.118950 43 H 4.151268 2.777191 2.083045 5.069417 12.363539 11 12 13 14 15 11 C 0.000000 12 C 2.092196 0.000000 13 C 3.481767 2.539147 0.000000 14 C 4.072342 3.612200 1.516181 0.000000 15 C 4.728971 4.147294 2.693454 1.564593 0.000000 16 C 5.128705 5.061512 3.899305 2.590034 1.480193 17 C 5.859847 5.751731 4.987301 3.820589 2.451447 18 C 6.429717 5.889958 5.302955 4.367053 2.817350 19 C 5.896857 4.974596 4.499931 3.878102 2.432943 20 C 4.954964 3.927091 3.173984 2.670627 1.470318 21 C 5.504807 4.803781 2.594553 1.468686 1.579038 22 C 6.625058 6.179115 3.870362 2.617947 2.687775 23 C 8.502070 8.398399 6.064390 4.790273 4.901987 24 C 8.810228 8.384658 6.022269 4.833920 4.744064 25 C 10.213155 9.657147 7.297424 6.185310 5.977588 26 C 11.293668 10.883647 8.494691 7.339719 7.187937 27 C 12.586677 12.073971 9.691728 8.585284 8.361940 28 C 12.905835 12.177845 9.853781 8.844138 8.514100 29 C 11.980765 11.102882 8.849879 7.920173 7.527329 30 C 10.616601 9.799899 7.524122 6.552360 6.201301 31 C 14.302697 13.513326 11.209828 10.236591 9.870061 32 H 1.080559 3.136397 4.464436 4.894016 5.510631 33 H 3.150229 1.079875 2.880668 4.053831 4.430864 34 H 5.197032 5.480728 4.174442 2.767140 2.219652 35 H 7.490176 6.938945 6.342630 5.371253 3.809829 36 H 5.979214 4.909038 2.752018 2.176833 2.208766 37 H 9.266463 9.315628 7.002719 5.729728 5.880962 38 H 11.218105 11.004159 8.613988 7.404871 7.357082 39 H 13.434306 13.015030 10.615683 9.482699 9.295205 40 H 12.411948 11.377074 9.218715 8.392521 7.928365 41 H 9.945451 8.984333 6.793509 5.917823 5.503809 42 H 4.148012 2.668068 1.085290 2.174096 2.902361 43 H 3.892216 3.181516 1.092837 2.117624 3.554611 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412181 1.447799 0.000000 19 C 2.766339 2.373907 1.347062 0.000000 20 C 2.437571 2.725632 2.347856 1.331663 0.000000 21 C 2.639709 3.739521 4.074914 3.652119 2.647935 22 C 3.120817 4.175569 4.701397 4.624034 3.882071 23 C 4.785581 5.663625 6.406416 6.685783 6.159075 24 C 4.868288 5.629391 6.071559 6.229824 5.779759 25 C 6.116204 6.703992 6.959652 7.137279 6.835650 26 C 7.167214 7.728457 8.094177 8.394941 8.127460 27 C 8.372913 8.833106 9.065932 9.361870 9.184458 28 C 8.669610 9.044083 9.054588 9.244716 9.139912 29 C 7.830823 8.192869 8.061747 8.124644 8.018756 30 C 6.527867 6.990421 6.955977 6.995109 6.788634 31 C 10.029936 10.333049 10.260162 10.452372 10.416209 32 H 5.679003 6.343446 7.039358 6.656246 5.813347 33 H 5.512891 6.107783 5.995849 4.905472 3.913603 34 H 1.081343 2.107694 3.395647 3.847454 3.427094 35 H 3.306103 2.184642 1.088484 2.159586 3.324200 36 H 3.478785 4.393292 4.393388 3.716225 2.719916 37 H 5.619793 6.447285 7.277523 7.658433 7.171611 38 H 7.203596 7.826456 8.374230 8.754297 8.435999 39 H 9.221858 9.675064 9.978723 10.341014 10.172354 40 H 8.333582 8.617076 8.309036 8.278195 8.238706 41 H 5.998186 6.449181 6.271596 6.162642 5.940751 42 H 4.301853 5.233554 5.253052 4.242993 2.943949 43 H 4.682495 5.873568 6.284427 5.530149 4.202748 21 22 23 24 25 21 C 0.000000 22 C 1.477220 0.000000 23 C 3.889968 2.424648 0.000000 24 C 3.615261 2.219695 1.365162 0.000000 25 C 4.863669 3.588192 2.539327 1.474589 0.000000 26 C 6.102565 4.727445 3.024665 2.507775 1.399315 27 C 7.282577 5.975601 4.407040 3.777039 2.419868 28 C 7.446516 6.306989 5.212356 4.269531 2.795067 29 C 6.476983 5.511921 4.953697 3.762055 2.419905 30 C 5.118578 4.127834 3.772772 2.484188 1.398504 31 C 8.822184 7.723066 6.622638 5.703385 4.228932 32 H 6.336554 7.344916 9.049801 9.480761 10.914504 33 H 5.013348 6.460367 8.788217 8.611289 9.788052 34 H 2.957307 3.082447 4.330731 4.711683 6.049071 35 H 4.911941 5.351991 6.820637 6.401403 7.109182 36 H 1.084771 2.124507 4.474392 3.905370 4.935957 37 H 4.931787 3.482957 1.079515 2.208451 2.944539 38 H 6.307107 4.853130 2.725212 2.737172 2.160307 39 H 8.228423 6.870016 5.065846 4.650655 3.402161 40 H 6.930381 6.143474 5.894737 4.629143 3.402319 41 H 4.455414 3.724348 4.038070 2.672941 2.143073 42 H 2.760569 4.149337 6.477288 6.206895 7.349659 43 H 3.055428 4.069661 6.033509 6.079948 7.350373 26 27 28 29 30 26 C 0.000000 27 C 1.383330 0.000000 28 C 2.406390 1.398379 0.000000 29 C 2.782935 2.420456 1.397346 0.000000 30 C 2.408665 2.783044 2.406423 1.384312 0.000000 31 C 3.717201 2.452618 1.433866 2.452932 3.718193 32 H 11.928547 13.250682 13.647981 12.780772 11.405870 33 H 11.075399 12.195687 12.177138 11.025878 9.778262 34 H 6.957908 8.235560 8.702565 8.003172 6.681470 35 H 8.180279 9.038885 8.959174 7.997360 7.017539 36 H 6.266605 7.324989 7.299992 6.200634 4.911959 37 H 2.912624 4.248330 5.290058 5.314782 4.315761 38 H 1.083725 2.128736 3.382171 3.866584 3.397144 39 H 2.144691 1.083739 2.154725 3.402161 3.866778 40 H 3.866793 3.402284 2.153647 1.083864 2.145858 41 H 3.386479 3.865533 3.390806 2.144233 1.082542 42 H 8.629401 9.736794 9.744084 8.637469 7.372421 43 H 8.475077 9.679171 9.902734 8.966651 7.654585 31 32 33 34 35 31 C 0.000000 32 H 15.059242 0.000000 33 H 13.464041 4.165485 0.000000 34 H 10.093665 5.613400 6.079819 0.000000 35 H 10.079286 8.068176 6.989763 4.187498 0.000000 36 H 8.613955 6.907149 4.888331 3.966299 5.163244 37 H 6.629592 9.734681 9.760818 5.039018 7.636463 38 H 4.579473 11.774202 11.296340 6.834628 8.512522 39 H 2.673051 14.055507 13.177754 9.004930 9.927475 40 H 2.673625 13.260588 11.199596 8.624918 8.188582 41 H 4.594425 10.786809 8.888365 6.298047 6.382332 42 H 11.046147 5.198031 2.576390 4.787123 6.238424 43 H 11.257169 4.795869 3.547744 4.770920 7.307773 36 37 38 39 40 36 H 0.000000 37 H 5.545231 0.000000 38 H 6.630329 2.244240 0.000000 39 H 8.328723 4.695354 2.451467 0.000000 40 H 6.509365 6.336588 4.950422 4.296914 0.000000 41 H 4.093070 4.788832 4.289257 4.949272 2.476241 42 H 2.497883 7.479733 8.879895 10.713628 8.883992 43 H 3.190470 6.906110 8.539308 10.563397 9.381005 41 42 43 41 H 0.000000 42 H 6.534197 0.000000 43 H 6.999325 1.775471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196555 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0130423186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000264 -0.000177 0.000122 Rot= 1.000000 0.000004 -0.000000 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1185 227. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 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 0.000000770 0.000003299 -0.000002052 2 9 0.000000205 0.000002608 -0.000000656 3 9 -0.000000309 -0.000000345 0.000000977 4 8 -0.000001960 0.000001760 0.000007787 5 1 0.000000708 -0.000001479 -0.000005316 6 7 -0.000001901 -0.000003482 0.000004063 7 7 -0.000000282 -0.000001621 0.000001064 8 7 -0.000000756 -0.000002208 0.000000433 9 7 -0.000000140 -0.000000506 -0.000001493 10 7 0.000000818 -0.000002577 -0.000004986 11 6 0.000002615 0.000004545 -0.000004509 12 6 0.000003096 0.000000487 -0.000000684 13 6 0.000001165 -0.000000814 0.000002460 14 6 0.000001964 -0.000003652 -0.000002919 15 6 -0.000000944 0.000002697 0.000007177 16 6 0.000000667 -0.000002876 -0.000000896 17 6 0.000002074 0.000003850 0.000000395 18 6 -0.000000109 0.000002394 -0.000001981 19 6 -0.000000572 -0.000005621 0.000002937 20 6 0.000005495 0.000005249 -0.000002690 21 6 -0.000002071 0.000000339 -0.000003865 22 6 -0.000002023 -0.000000231 0.000000914 23 6 -0.000002316 -0.000001803 0.000002648 24 6 -0.000000765 -0.000000214 -0.000002011 25 6 -0.000001428 -0.000001422 -0.000000232 26 6 -0.000002593 0.000000145 0.000003085 27 6 0.000000035 -0.000002536 -0.000004879 28 6 -0.000000046 0.000001267 -0.000000627 29 6 -0.000000080 -0.000003415 -0.000002174 30 6 0.000000816 0.000004334 0.000001809 31 6 -0.000001861 0.000002663 0.000005749 32 1 -0.000000104 0.000000058 0.000000304 33 1 0.000001494 -0.000001131 -0.000000760 34 1 -0.000000306 0.000001682 0.000000485 35 1 0.000001468 0.000002054 0.000000048 36 1 0.000001653 -0.000001799 0.000000197 37 1 -0.000001627 0.000000138 -0.000000531 38 1 -0.000001691 -0.000000053 -0.000000945 39 1 -0.000001878 -0.000000331 -0.000000219 40 1 0.000000639 0.000000527 0.000000377 41 1 -0.000000041 -0.000000582 0.000000779 42 1 0.000000948 -0.000001029 0.000000050 43 1 -0.000000827 -0.000000371 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007787 RMS 0.000002346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005554 RMS 0.000001233 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= -3.34D-09 DEPred=-2.64D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.48D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00082 0.00223 0.00347 0.01011 0.01068 Eigenvalues --- 0.01271 0.01459 0.01523 0.01726 0.01805 Eigenvalues --- 0.01860 0.01887 0.01972 0.02086 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02326 0.02404 Eigenvalues --- 0.02436 0.02469 0.02532 0.02539 0.02615 Eigenvalues --- 0.03037 0.03638 0.04717 0.05066 0.05275 Eigenvalues --- 0.05578 0.05757 0.05866 0.06611 0.07262 Eigenvalues --- 0.08509 0.08849 0.09239 0.10357 0.12540 Eigenvalues --- 0.13168 0.15021 0.15845 0.15971 0.15985 Eigenvalues --- 0.16000 0.16001 0.16010 0.16018 0.16140 Eigenvalues --- 0.16773 0.17557 0.18066 0.20361 0.21274 Eigenvalues --- 0.22047 0.22660 0.22817 0.22957 0.23638 Eigenvalues --- 0.23974 0.24128 0.24400 0.24749 0.24998 Eigenvalues --- 0.25102 0.25828 0.25916 0.26389 0.28283 Eigenvalues --- 0.29406 0.30121 0.31244 0.32001 0.33263 Eigenvalues --- 0.33307 0.33429 0.34502 0.35006 0.35132 Eigenvalues --- 0.35284 0.35343 0.35367 0.35437 0.35475 Eigenvalues --- 0.35509 0.35622 0.35753 0.35822 0.35962 Eigenvalues --- 0.35984 0.36229 0.36571 0.40385 0.42218 Eigenvalues --- 0.42756 0.43932 0.45501 0.46028 0.46672 Eigenvalues --- 0.46943 0.47874 0.48335 0.49735 0.49941 Eigenvalues --- 0.50196 0.51617 0.51841 0.52701 0.54482 Eigenvalues --- 0.55789 0.56369 0.58568 0.59962 0.64389 Eigenvalues --- 0.66324 0.66992 1.38073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.23739513D-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: 1.49031 -0.49031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010242 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 3.29567 -0.00000 -0.00000 -0.00000 -0.00001 3.29567 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24134 R3 2.53998 0.00000 0.00001 -0.00000 0.00001 2.53998 R4 2.55847 -0.00000 -0.00001 0.00000 -0.00001 2.55847 R5 1.85469 0.00001 -0.00000 0.00001 0.00001 1.85469 R6 2.60705 -0.00000 0.00001 -0.00000 0.00000 2.60706 R7 2.55779 -0.00000 0.00000 -0.00001 -0.00001 2.55779 R8 2.49595 -0.00000 0.00001 -0.00000 0.00000 2.49596 R9 2.56062 0.00000 -0.00001 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53217 0.00000 -0.00001 0.00001 -0.00000 2.53217 R12 2.74683 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 -0.00000 2.60322 R15 2.18718 -0.00001 -0.00001 0.00000 -0.00001 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 -0.00001 0.00000 -0.00000 2.86516 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95665 0.00000 -0.00001 0.00002 0.00001 2.95666 R22 2.77541 -0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79716 0.00000 0.00000 0.00000 0.00000 2.79716 R24 2.77850 0.00000 0.00001 -0.00000 0.00001 2.77851 R25 2.98395 -0.00000 -0.00001 -0.00001 -0.00002 2.98393 R26 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73594 -0.00000 -0.00000 -0.00000 -0.00000 2.73594 R29 2.54558 -0.00000 -0.00000 0.00000 -0.00000 2.54557 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51648 -0.00000 -0.00000 -0.00000 -0.00000 2.51648 R32 2.79154 -0.00000 -0.00000 0.00000 0.00000 2.79154 R33 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64279 0.00000 -0.00001 0.00001 0.00000 2.64279 R39 2.61412 -0.00000 0.00000 -0.00001 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R41 2.64255 0.00000 -0.00000 0.00000 0.00000 2.64255 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70961 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55330 0.00000 -0.00000 0.00000 -0.00000 1.55330 A2 1.86996 0.00000 -0.00001 0.00001 0.00000 1.86997 A3 1.79666 0.00000 -0.00001 0.00001 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09489 0.00000 0.00001 -0.00000 0.00001 2.09490 A7 2.28070 -0.00000 -0.00001 0.00001 -0.00001 2.28069 A8 1.95518 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00001 -0.00000 1.99832 A10 2.15902 0.00000 -0.00001 0.00001 -0.00000 2.15902 A11 2.12584 -0.00000 0.00000 -0.00000 0.00000 2.12585 A12 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A13 2.21166 -0.00000 -0.00001 -0.00000 -0.00001 2.21165 A14 2.14511 0.00000 0.00001 0.00000 0.00001 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88884 -0.00000 -0.00001 0.00000 -0.00001 1.88883 A17 1.90161 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96041 0.00000 -0.00001 0.00001 0.00000 1.96042 A19 1.87456 -0.00000 0.00001 -0.00001 0.00000 1.87456 A20 1.90592 0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97071 -0.00000 -0.00000 0.00000 0.00000 1.97072 A22 2.00720 -0.00000 -0.00000 0.00001 0.00000 2.00721 A23 2.00538 -0.00000 -0.00000 -0.00001 -0.00001 2.00537 A24 2.12776 0.00000 0.00001 0.00000 0.00001 2.12777 A25 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A26 2.03395 -0.00000 0.00000 -0.00001 -0.00001 2.03394 A27 2.15107 0.00000 -0.00001 -0.00000 -0.00001 2.15106 A28 1.94448 -0.00000 -0.00000 0.00000 0.00000 1.94448 A29 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A30 2.10304 0.00000 0.00000 0.00001 0.00001 2.10305 A31 2.10112 -0.00000 0.00000 -0.00000 0.00000 2.10112 A32 2.08217 0.00000 -0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 -0.00000 0.00000 -0.00000 2.09981 A34 2.10842 0.00000 -0.00001 0.00000 -0.00000 2.10842 A35 2.07276 -0.00000 0.00001 -0.00001 -0.00000 2.07276 A36 2.08567 0.00000 -0.00000 0.00001 0.00000 2.08568 A37 2.02882 -0.00000 -0.00001 -0.00000 -0.00001 2.02881 A38 2.06383 0.00000 0.00001 -0.00000 0.00001 2.06384 A39 2.17436 0.00000 -0.00001 0.00000 -0.00000 2.17436 A40 2.13700 0.00000 0.00002 0.00001 0.00002 2.13702 A41 2.05546 0.00000 0.00001 -0.00000 0.00000 2.05546 A42 2.11703 0.00000 0.00001 0.00000 0.00001 2.11704 A43 2.10210 -0.00000 -0.00001 -0.00000 -0.00002 2.10209 A44 2.18888 -0.00000 0.00000 -0.00001 -0.00000 2.18888 A45 2.02738 0.00000 -0.00000 -0.00000 -0.00001 2.02738 A46 2.14874 -0.00000 -0.00000 -0.00000 -0.00000 2.14874 A47 1.93134 0.00000 -0.00001 0.00001 0.00000 1.93134 A48 1.93935 0.00000 0.00001 0.00000 0.00001 1.93936 A49 1.98897 0.00000 -0.00000 0.00000 0.00000 1.98898 A50 2.19525 -0.00000 0.00000 -0.00001 -0.00001 2.19524 A51 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A52 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 -0.00001 0.00000 -0.00000 2.10051 A54 2.24858 0.00000 0.00001 0.00000 0.00001 2.24859 A55 1.99319 0.00000 -0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08845 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07410 0.00000 -0.00000 0.00000 0.00000 2.07410 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 -0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09338 0.00000 -0.00000 0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09406 A69 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 -0.00000 0.00000 -0.00000 2.09862 A76 3.14135 -0.00000 -0.00001 0.00000 -0.00001 3.14133 A77 3.14193 -0.00000 0.00000 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D19 0.00831 0.00000 -0.00005 0.00004 -0.00001 0.00830 D20 -0.87359 0.00000 0.00007 0.00001 0.00007 -0.87352 D21 -3.02880 0.00000 0.00008 -0.00000 0.00007 -3.02873 D22 1.18388 0.00000 0.00008 -0.00001 0.00008 1.18395 D23 2.24951 0.00000 0.00012 -0.00004 0.00008 2.24960 D24 0.09431 0.00000 0.00013 -0.00005 0.00008 0.09439 D25 -1.97620 0.00000 0.00013 -0.00005 0.00008 -1.97611 D26 -0.00822 0.00000 0.00001 -0.00001 -0.00001 -0.00823 D27 -3.12649 0.00000 0.00000 -0.00000 0.00000 -3.12649 D28 0.00139 0.00000 -0.00000 0.00001 0.00001 0.00141 D29 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D30 1.14688 0.00000 0.00002 -0.00000 0.00002 1.14690 D31 -1.35761 -0.00000 0.00001 -0.00002 -0.00001 -1.35761 D32 -2.66591 0.00000 0.00001 -0.00001 0.00000 -2.66590 D33 -3.02295 0.00000 0.00001 0.00000 0.00001 -3.02294 D34 0.75575 -0.00000 0.00000 -0.00001 -0.00001 0.75573 D35 -0.55255 0.00000 0.00000 -0.00000 -0.00000 -0.55256 D36 -0.92705 0.00000 0.00001 0.00000 0.00001 -0.92704 D37 2.85165 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-0.00000 -0.00000 -0.00001 0.00050 D92 -3.14031 -0.00000 -0.00001 -0.00001 -0.00002 -3.14033 D93 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D94 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D95 -0.00017 0.00000 0.00000 0.00000 0.00001 -0.00016 D96 3.14159 -0.00000 0.00000 0.00000 0.00001 3.14159 D97 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14035 0.00000 0.00001 0.00001 0.00002 3.14036 D100 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00078 D101 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D103 3.14124 0.00000 0.00000 0.00001 0.00001 3.14125 D104 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D105 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D106 3.14154 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000549 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-7.682149D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714620 5.283773 7.308990 2 9 0 -1.130331 7.886352 3.768757 3 9 0 3.826326 9.716542 3.933414 4 8 0 3.137623 5.680843 4.877213 5 1 0 3.380833 5.430016 3.960042 6 7 0 5.335940 7.391619 0.973764 7 7 0 4.510322 5.992761 2.527589 8 7 0 5.002909 7.110377 3.114426 9 7 0 2.012569 7.549063 8.470235 10 7 0 -0.431688 9.366564 15.445845 11 6 0 4.730294 6.212056 1.245514 12 6 0 5.485254 7.930093 2.170540 13 6 0 4.930806 7.266196 4.557814 14 6 0 3.525308 6.992669 5.056366 15 6 0 2.377717 8.046673 4.914664 16 6 0 1.040011 7.523735 4.556816 17 6 0 0.084662 8.353386 4.103841 18 6 0 0.277588 9.784810 4.203438 19 6 0 1.553469 10.216527 4.185608 20 6 0 2.587042 9.398815 4.376383 21 6 0 3.030299 7.621045 6.288093 22 6 0 2.280670 6.932597 7.358735 23 6 0 1.075006 5.487471 8.887427 24 6 0 1.326118 6.745629 9.353956 25 6 0 0.940852 7.293130 10.667815 26 6 0 0.253542 6.519165 11.609444 27 6 0 -0.101635 7.047172 12.837718 28 6 0 0.228778 8.370356 13.146712 29 6 0 0.915392 9.153513 12.215154 30 6 0 1.265519 8.614991 10.988889 31 6 0 -0.136767 8.921802 14.418820 32 1 0 4.443923 5.496582 0.488087 33 1 0 5.924355 8.890515 2.396170 34 1 0 0.834944 6.468748 4.676195 35 1 0 -0.580540 10.403765 4.458991 36 1 0 3.635091 8.426721 6.690387 37 1 0 0.560905 4.674108 9.376807 38 1 0 -0.009647 5.491584 11.387476 39 1 0 -0.633874 6.439654 13.560307 40 1 0 1.171265 10.179070 12.454999 41 1 0 1.797227 9.215210 10.261620 42 1 0 5.269828 8.266220 4.808559 43 1 0 5.592474 6.534078 5.027379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234541 0.000000 3 F 5.958461 5.286317 0.000000 4 O 2.845371 4.930352 4.201421 0.000000 5 H 3.743408 5.140114 4.309696 0.981462 0.000000 6 N 7.595529 7.061827 4.055087 4.795443 4.072860 7 N 5.583942 6.078087 4.038655 2.739038 1.909018 8 N 5.634154 6.216664 2.974422 2.937734 2.483910 9 N 2.562968 5.665287 5.345130 4.203070 5.167625 10 N 9.353301 11.791248 12.279627 11.748213 12.726170 11 C 6.835330 6.596737 4.508147 4.001004 3.130702 12 C 6.901040 6.806039 3.008516 4.230435 3.725760 13 C 4.673631 6.143662 2.759337 2.414719 2.476148 14 C 3.357563 4.912390 2.961607 1.379595 1.914336 15 C 3.715658 3.693942 2.418632 2.485158 2.960479 16 C 3.612062 2.337287 3.600081 2.810495 3.196756 17 C 4.727818 1.344101 3.985887 4.130516 4.408119 18 C 5.654101 2.403191 3.559651 5.047407 5.352906 19 C 5.840681 3.578584 2.340825 4.853895 5.128433 20 C 5.127853 4.059017 1.353881 3.791739 4.068760 21 C 2.869857 4.871168 3.251042 2.401350 3.216100 22 C 1.743992 5.043067 4.676775 2.908471 3.875464 23 C 1.715244 6.067860 7.070858 4.513711 5.440520 24 C 2.543589 6.207242 6.667806 4.945356 5.920051 25 C 3.989729 7.227635 7.716932 6.399714 7.376918 26 C 4.706894 8.078409 9.050383 7.371814 8.335439 27 C 6.080723 9.165615 10.091632 8.702257 9.672430 28 C 6.768583 9.488281 9.981955 9.169486 10.147707 29 C 6.299532 8.782500 8.796462 8.416836 9.385611 30 C 4.984011 7.642076 7.586229 7.033248 8.001457 31 C 8.198328 10.746310 11.237502 10.595646 11.573769 32 H 7.349769 6.895368 5.482679 4.583100 3.631675 33 H 7.407176 7.256785 2.728949 4.921732 4.570586 34 H 3.018213 2.587537 4.477528 2.442035 2.841371 35 H 6.293217 2.667595 4.490988 6.025416 6.378057 36 H 3.734836 5.615796 3.049771 3.327901 4.061979 37 H 2.445121 6.680495 8.106765 5.281982 6.153432 38 H 4.432870 8.064473 9.387651 7.233578 8.164920 39 H 6.777200 9.910290 11.104433 9.497162 10.454775 40 H 7.123242 9.273872 8.937599 9.029034 9.979980 41 H 4.917423 7.245256 6.664440 6.578773 7.519667 42 H 5.271304 6.495192 2.225536 3.351893 3.511743 43 H 4.669771 6.972007 3.800541 2.603240 2.692494 6 7 8 9 10 6 N 0.000000 7 N 2.247848 0.000000 8 N 2.184592 1.355022 0.000000 9 N 8.201625 6.631431 6.149737 0.000000 10 N 15.703728 14.236831 13.663423 7.611626 0.000000 11 C 1.353523 1.319164 2.091443 7.833914 15.435232 12 C 1.320804 2.198006 1.339967 7.203532 14.605046 13 C 3.609055 2.433158 1.453563 4.889085 12.317350 14 C 4.483881 2.892193 2.443008 3.775242 11.368135 15 C 4.971003 3.803246 3.318002 3.608744 10.979101 16 C 5.595599 4.301709 4.237442 4.032538 11.141494 17 C 6.188563 5.257717 5.168479 4.840367 11.398868 18 C 6.461044 5.924875 5.537797 5.119988 11.272521 19 C 5.709915 5.415921 4.763847 5.067955 11.465437 20 C 4.812805 4.326459 3.558918 4.528932 11.473742 21 C 5.797474 4.356967 3.771489 2.408879 9.944678 22 C 7.093182 5.403203 5.045428 1.298977 8.870312 23 C 9.187350 7.245981 7.168666 2.302875 7.767261 24 C 9.312551 7.570023 7.251453 1.377565 6.860780 25 C 10.644300 8.983059 8.578309 2.458340 5.386332 26 C 11.819883 10.043773 9.750454 3.742927 4.826510 27 C 13.055239 11.343751 10.981929 4.878182 3.505830 28 C 13.237133 11.694030 11.181531 5.072068 2.591266 29 C 12.207144 10.805683 10.183587 4.219298 3.506763 30 C 10.879692 9.433898 8.845288 2.835120 4.828026 31 C 14.596627 13.098706 12.549377 6.472227 1.157399 32 H 2.150057 2.100041 3.132804 8.592953 16.201324 33 H 2.148525 3.227032 2.129283 7.348185 14.523082 34 H 5.900733 4.283862 4.496970 4.116870 11.224396 35 H 7.498305 7.007435 6.620360 5.564496 11.036707 36 H 6.053438 4.900926 4.048603 2.563341 9.699487 37 H 10.039769 8.015518 8.055074 3.345829 7.735478 38 H 11.858788 9.958860 9.807628 4.102789 5.627073 39 H 13.963022 12.181269 11.888633 5.843225 3.487541 40 H 12.527297 11.279537 10.551998 4.847997 3.489239 41 H 10.105061 8.806832 8.111048 2.455907 5.645101 42 H 3.933821 3.308820 2.068164 4.952971 12.118990 43 H 4.151263 2.777234 2.083050 5.069435 12.363573 11 12 13 14 15 11 C 0.000000 12 C 2.092197 0.000000 13 C 3.481774 2.539143 0.000000 14 C 4.072338 3.612221 1.516178 0.000000 15 C 4.728964 4.147360 2.693464 1.564598 0.000000 16 C 5.128685 5.061583 3.899310 2.590035 1.480195 17 C 5.859797 5.751802 4.987303 3.820589 2.451451 18 C 6.429656 5.890029 5.302965 4.367061 2.817358 19 C 5.896792 4.974657 4.499933 3.878096 2.432936 20 C 4.954927 3.927152 3.173989 2.670629 1.470324 21 C 5.504801 4.803806 2.594554 1.468687 1.579027 22 C 6.625051 6.179136 3.870357 2.617945 2.687762 23 C 8.502058 8.398407 6.064372 4.790264 4.901980 24 C 8.810219 8.384679 6.022271 4.833917 4.744038 25 C 10.213146 9.657173 7.297436 6.185309 5.977554 26 C 11.293656 10.883677 8.494724 7.339720 7.187870 27 C 12.586665 12.074003 9.691762 8.585285 8.361876 28 C 12.905829 12.177878 9.853802 8.844141 8.514066 29 C 11.980761 11.102912 8.849879 7.920174 7.527326 30 C 10.616597 9.799925 7.524115 6.552359 6.201305 31 C 14.302692 13.513363 11.209852 10.236596 9.870029 32 H 1.080559 3.136398 4.464445 4.894007 5.510604 33 H 3.150228 1.079875 2.880669 4.053873 4.430972 34 H 5.197039 5.480805 4.174449 2.767143 2.219654 35 H 7.490115 6.939015 6.342637 5.371259 3.809831 36 H 5.979202 4.909049 2.752011 2.176829 2.208759 37 H 9.266445 9.315628 7.002689 5.729714 5.880962 38 H 11.218089 11.004189 8.614036 7.404871 7.356989 39 H 13.434293 13.015065 10.615729 9.482702 9.295124 40 H 12.411947 11.377104 9.218704 8.392523 7.928385 41 H 9.945450 8.984355 6.793480 5.917823 5.503852 42 H 4.148009 2.668058 1.085291 2.174096 2.902372 43 H 3.892244 3.181490 1.092837 2.117622 3.554618 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412182 1.447797 0.000000 19 C 2.766327 2.373896 1.347060 0.000000 20 C 2.437578 2.725640 2.347867 1.331661 0.000000 21 C 2.639703 3.739526 4.074933 3.652122 2.647938 22 C 3.120806 4.175575 4.701421 4.624041 3.882077 23 C 4.785581 5.663650 6.406461 6.685806 6.159089 24 C 4.868251 5.629370 6.071563 6.229820 5.779755 25 C 6.116152 6.703950 6.959638 7.137266 6.835639 26 C 7.167096 7.728322 8.094068 8.394858 8.127409 27 C 8.372801 8.832978 9.065829 9.361794 9.184410 28 C 8.669555 9.044035 9.054568 9.244704 9.139902 29 C 7.830827 8.192906 8.061819 8.124700 8.018785 30 C 6.527883 6.990475 6.956064 6.995175 6.788670 31 C 10.029882 10.333001 10.260142 10.452361 10.416200 32 H 5.678955 6.343356 7.039253 6.656145 5.813284 33 H 5.513011 6.107918 5.995995 4.905612 3.913728 34 H 1.081343 2.107693 3.395646 3.847441 3.427102 35 H 3.306105 2.184647 1.088484 2.159582 3.324204 36 H 3.478786 4.393307 4.393421 3.716245 2.719924 37 H 5.619807 6.447330 7.277588 7.658469 7.171633 38 H 7.203426 7.826247 8.374049 8.754161 8.435916 39 H 9.221712 9.674885 9.978568 10.340901 10.172285 40 H 8.333626 8.617173 8.309173 8.278304 8.238765 41 H 5.998271 6.449330 6.271787 6.162790 5.940836 42 H 4.301861 5.233562 5.253070 4.243005 2.943958 43 H 4.682497 5.873568 6.284437 5.530151 4.202753 21 22 23 24 25 21 C 0.000000 22 C 1.477220 0.000000 23 C 3.889967 2.424647 0.000000 24 C 3.615260 2.219693 1.365162 0.000000 25 C 4.863670 3.588190 2.539327 1.474589 0.000000 26 C 6.102565 4.727442 3.024661 2.507774 1.399315 27 C 7.282577 5.975597 4.407034 3.777036 2.419866 28 C 7.446519 6.306988 5.212354 4.269530 2.795067 29 C 6.476986 5.511920 4.953696 3.762055 2.419903 30 C 5.118580 4.127833 3.772774 2.484189 1.398505 31 C 8.822188 7.723066 6.622638 5.703386 4.228933 32 H 6.336540 7.344903 9.049784 9.480742 10.914484 33 H 5.013399 6.460412 8.788247 8.611336 9.788107 34 H 2.957294 3.082418 4.330705 4.711621 6.048994 35 H 4.911955 5.352014 6.820691 6.401406 7.109162 36 H 1.084771 2.124512 4.474394 3.905385 4.935979 37 H 4.931784 3.482955 1.079515 2.208454 2.944544 38 H 6.307106 4.853126 2.725204 2.737170 2.160307 39 H 8.228423 6.870011 5.065839 4.650653 3.402160 40 H 6.930385 6.143474 5.894738 4.629143 3.402318 41 H 4.455418 3.724350 4.038075 2.672944 2.143074 42 H 2.760573 4.149339 6.477278 6.206906 7.349682 43 H 3.055428 4.069654 6.033479 6.079952 7.350392 26 27 28 29 30 26 C 0.000000 27 C 1.383329 0.000000 28 C 2.406390 1.398379 0.000000 29 C 2.782933 2.420455 1.397345 0.000000 30 C 2.408666 2.783044 2.406424 1.384312 0.000000 31 C 3.717203 2.452622 1.433867 2.452932 3.718194 32 H 11.928519 13.250653 13.647960 12.780758 11.405857 33 H 11.075461 12.195752 12.177204 11.025938 9.778317 34 H 6.957767 8.235424 8.702483 8.003146 6.681457 35 H 8.180146 9.038757 8.959143 7.997438 7.017636 36 H 6.266639 7.325022 7.300019 6.200648 4.911969 37 H 2.912624 4.248329 5.290061 5.314786 4.315768 38 H 1.083726 2.128736 3.382172 3.866584 3.397145 39 H 2.144690 1.083740 2.154725 3.402160 3.866778 40 H 3.866792 3.402283 2.153647 1.083865 2.145857 41 H 3.386481 3.865533 3.390806 2.144233 1.082542 42 H 8.629448 9.736842 9.744118 8.637479 7.372423 43 H 8.475140 9.679232 9.902763 8.966640 7.654564 31 32 33 34 35 31 C 0.000000 32 H 15.059223 0.000000 33 H 13.464111 4.165482 0.000000 34 H 10.093584 5.613384 6.079932 0.000000 35 H 10.079253 8.068070 6.989908 4.187497 0.000000 36 H 8.613983 6.907131 4.888367 3.966290 5.163272 37 H 6.629596 9.734661 9.760838 5.039006 7.636543 38 H 4.579476 11.774167 11.296402 6.834433 8.512306 39 H 2.673054 14.055473 13.177823 9.004761 9.927284 40 H 2.673624 13.260580 11.199655 8.624929 8.188739 41 H 4.594425 10.786804 8.888414 6.298096 6.382550 42 H 11.046184 5.198028 2.576386 4.787131 6.238438 43 H 11.257202 4.795909 3.547703 4.770922 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545230 0.000000 38 H 6.630369 2.244235 0.000000 39 H 8.328763 4.695351 2.451466 0.000000 40 H 6.509371 6.336593 4.950422 4.296914 0.000000 41 H 4.093063 4.788841 4.289258 4.949273 2.476240 42 H 2.497880 7.479713 8.879956 10.713689 8.883989 43 H 3.190461 6.906062 8.539402 10.563483 9.380970 41 42 43 41 H 0.000000 42 H 6.534173 0.000000 43 H 6.999260 1.775471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196572 0.0637306 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135567890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000204 -0.000134 0.000088 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 735 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2507 1750. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000001966 -0.000000765 2 9 0.000001671 0.000003298 -0.000000432 3 9 0.000001732 -0.000000105 0.000000042 4 8 -0.000001176 0.000002073 0.000003466 5 1 0.000000400 0.000000486 -0.000002786 6 7 -0.000000387 -0.000001654 0.000004248 7 7 -0.000000984 -0.000002210 0.000000865 8 7 -0.000000146 -0.000001912 0.000001010 9 7 -0.000000461 0.000000041 -0.000001555 10 7 -0.000001508 0.000001806 0.000003976 11 6 0.000002250 0.000003607 -0.000002372 12 6 0.000001622 0.000000710 -0.000003777 13 6 0.000001888 -0.000000730 0.000000952 14 6 -0.000000479 -0.000005100 -0.000000594 15 6 0.000000504 0.000002420 0.000004265 16 6 0.000000970 -0.000001360 -0.000000608 17 6 -0.000000319 0.000000738 -0.000000265 18 6 0.000001569 0.000003586 -0.000000226 19 6 0.000000642 -0.000003455 0.000001913 20 6 0.000001280 0.000001951 -0.000001283 21 6 -0.000000243 0.000001578 -0.000003385 22 6 -0.000001031 0.000000028 0.000000434 23 6 -0.000002585 -0.000001707 0.000001326 24 6 -0.000000496 -0.000000893 -0.000000664 25 6 -0.000001048 -0.000001523 -0.000000338 26 6 -0.000002428 -0.000000326 0.000002016 27 6 -0.000000800 -0.000002245 -0.000002798 28 6 0.000000191 0.000001566 -0.000000503 29 6 0.000000130 -0.000002097 -0.000001727 30 6 0.000000578 0.000003689 0.000001577 31 6 0.000000263 -0.000002730 -0.000003858 32 1 -0.000000100 -0.000000103 0.000000758 33 1 0.000001572 -0.000001266 0.000000331 34 1 -0.000000187 0.000001525 0.000000225 35 1 0.000001115 0.000001395 -0.000000339 36 1 0.000000904 -0.000001694 0.000000733 37 1 -0.000001656 0.000000693 -0.000000395 38 1 -0.000001540 0.000000449 -0.000000758 39 1 -0.000001648 -0.000000067 -0.000000469 40 1 0.000000488 0.000000057 0.000000292 41 1 -0.000000063 -0.000000725 0.000000639 42 1 0.000000644 -0.000001263 0.000000224 43 1 -0.000001067 -0.000000498 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005100 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004675 RMS 0.000000836 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= -1.02D-09 DEPred=-7.68D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.85D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00074 0.00230 0.00309 0.00945 0.01064 Eigenvalues --- 0.01272 0.01459 0.01531 0.01665 0.01805 Eigenvalues --- 0.01863 0.01889 0.01968 0.02082 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02299 0.02400 Eigenvalues --- 0.02431 0.02452 0.02535 0.02555 0.02608 Eigenvalues --- 0.02969 0.03690 0.04864 0.05162 0.05295 Eigenvalues --- 0.05611 0.05768 0.05893 0.06616 0.07293 Eigenvalues --- 0.08612 0.08682 0.09294 0.10124 0.12509 Eigenvalues --- 0.13104 0.15509 0.15828 0.15900 0.15988 Eigenvalues --- 0.16000 0.16001 0.16010 0.16108 0.16137 Eigenvalues --- 0.16654 0.17673 0.18196 0.20456 0.21189 Eigenvalues --- 0.22034 0.22435 0.22799 0.22930 0.23720 Eigenvalues --- 0.23979 0.24150 0.24409 0.24642 0.25000 Eigenvalues --- 0.25105 0.25860 0.26012 0.26537 0.28015 Eigenvalues --- 0.29577 0.30197 0.31209 0.31837 0.32951 Eigenvalues --- 0.33291 0.33583 0.34505 0.34995 0.35111 Eigenvalues --- 0.35304 0.35356 0.35387 0.35433 0.35476 Eigenvalues --- 0.35511 0.35632 0.35790 0.35841 0.35967 Eigenvalues --- 0.35978 0.36423 0.36559 0.40419 0.42208 Eigenvalues --- 0.42757 0.43624 0.45341 0.46061 0.46733 Eigenvalues --- 0.46919 0.47782 0.48299 0.49815 0.49909 Eigenvalues --- 0.50560 0.51670 0.52160 0.53133 0.53553 Eigenvalues --- 0.55413 0.56391 0.56679 0.58721 0.60948 Eigenvalues --- 0.64989 0.66890 1.54603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.93404503D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.44234966D-04 Quartic linear search produced a step of 0.49432. Iteration 1 RMS(Cart)= 0.00007402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24134 R3 2.53998 -0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55847 0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85469 0.00000 0.00000 0.00000 0.00001 1.85470 R6 2.60706 -0.00000 0.00000 -0.00001 -0.00000 2.60705 R7 2.55779 -0.00000 -0.00000 -0.00000 -0.00001 2.55778 R8 2.49596 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53217 0.00000 -0.00000 0.00000 0.00000 2.53217 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86516 0.00000 -0.00000 0.00000 0.00000 2.86516 R19 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95666 0.00000 0.00000 0.00000 0.00001 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79716 0.00000 0.00000 0.00000 0.00001 2.79717 R24 2.77851 0.00000 0.00001 0.00000 0.00001 2.77852 R25 2.98393 -0.00000 -0.00001 -0.00001 -0.00002 2.98391 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73594 -0.00000 -0.00000 0.00000 0.00000 2.73594 R29 2.54557 -0.00000 -0.00000 -0.00000 -0.00001 2.54557 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51648 -0.00000 -0.00000 -0.00000 -0.00001 2.51647 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 0.00000 2.04794 R41 2.64255 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55330 0.00000 -0.00000 0.00000 0.00000 1.55330 A2 1.86997 -0.00000 0.00000 -0.00002 -0.00002 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79586 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00001 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00001 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95518 A9 1.99832 0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15902 0.00000 -0.00000 0.00000 0.00000 2.15902 A11 2.12585 -0.00000 0.00000 -0.00001 -0.00000 2.12584 A12 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00001 2.21164 A14 2.14512 0.00000 0.00001 0.00000 0.00001 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00001 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00001 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97071 A22 2.00721 -0.00000 0.00000 -0.00000 0.00000 2.00721 A23 2.00537 -0.00000 -0.00001 0.00001 0.00000 2.00537 A24 2.12777 0.00000 0.00000 0.00000 0.00001 2.12778 A25 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A26 2.03394 -0.00000 -0.00000 -0.00000 -0.00001 2.03394 A27 2.15106 0.00000 -0.00001 -0.00000 -0.00001 2.15105 A28 1.94448 -0.00000 0.00000 -0.00000 -0.00000 1.94448 A29 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A30 2.10305 0.00000 0.00001 0.00001 0.00002 2.10307 A31 2.10112 -0.00000 0.00000 -0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 -0.00000 0.00000 -0.00000 2.09981 A34 2.10842 0.00000 -0.00000 0.00000 0.00000 2.10842 A35 2.07276 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 0.00000 2.08568 A37 2.02881 -0.00000 -0.00001 -0.00001 -0.00001 2.02880 A38 2.06384 0.00000 0.00001 0.00000 0.00001 2.06384 A39 2.17436 0.00000 -0.00000 0.00001 0.00001 2.17436 A40 2.13702 0.00000 0.00001 0.00001 0.00002 2.13704 A41 2.05546 0.00000 0.00000 0.00000 0.00001 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00001 2.11704 A43 2.10209 -0.00000 -0.00001 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A62 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 0.00000 -0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 -0.00000 0.00000 -0.00000 2.09337 A68 2.09406 -0.00000 0.00000 -0.00000 0.00000 2.09406 A69 2.09576 0.00000 -0.00000 0.00000 0.00000 2.09576 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 0.00000 -0.00000 0.00000 0.00000 2.09862 A76 3.14133 0.00000 -0.00001 0.00001 -0.00000 3.14133 A77 3.14192 0.00000 -0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00001 -0.00001 0.00983 D2 3.12659 -0.00000 -0.00000 -0.00001 -0.00001 3.12658 D3 -0.00855 0.00000 0.00000 0.00000 0.00001 -0.00854 D4 3.13885 0.00000 0.00001 0.00001 0.00002 3.13887 D5 -0.81195 -0.00000 -0.00002 -0.00002 -0.00004 -0.81199 D6 1.73868 0.00000 -0.00001 -0.00001 -0.00002 1.73865 D7 2.95994 -0.00000 -0.00002 -0.00002 -0.00004 2.95990 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00800 -0.00000 -0.00000 0.00000 -0.00000 0.00799 D11 -3.13023 -0.00000 0.00000 -0.00001 -0.00001 -3.13023 D12 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 0.00000 -0.00543 D17 3.13294 0.00000 -0.00000 0.00001 0.00001 3.13295 D18 -3.13008 0.00000 0.00000 -0.00001 -0.00001 -3.13008 D19 0.00830 0.00000 -0.00000 0.00000 -0.00000 0.00829 D20 -0.87352 0.00000 0.00004 0.00002 0.00006 -0.87346 D21 -3.02873 0.00000 0.00004 0.00002 0.00006 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D40 -2.56447 0.00000 0.00000 0.00002 0.00002 -2.56445 D41 2.45185 0.00000 -0.00000 0.00001 0.00001 2.45186 D42 -0.07211 0.00000 0.00001 0.00002 0.00004 -0.07208 D43 0.09914 0.00000 -0.00000 0.00001 0.00000 0.09914 D44 2.67047 -0.00000 -0.00001 -0.00000 -0.00001 2.67045 D45 -2.35889 -0.00000 0.00000 0.00000 0.00001 -2.35888 D46 0.21244 -0.00000 -0.00000 -0.00001 -0.00001 0.21243 D47 -2.86203 -0.00000 0.00002 0.00000 0.00002 -2.86201 D48 0.29377 0.00000 0.00002 0.00001 0.00003 0.29380 D49 -0.26753 -0.00000 0.00000 -0.00001 -0.00001 -0.26755 D50 2.88827 -0.00000 0.00000 -0.00001 -0.00000 2.88826 D51 2.30846 0.00000 0.00001 0.00000 0.00002 2.30848 D52 -0.81892 0.00000 0.00002 0.00001 0.00003 -0.81890 D53 0.04937 -0.00000 -0.00001 0.00001 0.00000 0.04937 D54 3.05224 -0.00000 -0.00002 -0.00000 -0.00002 3.05222 D55 -2.50206 0.00000 0.00000 0.00003 0.00003 -2.50203 D56 0.50081 0.00000 -0.00000 0.00002 0.00001 0.50082 D57 1.21316 0.00000 -0.00001 0.00002 0.00001 1.21317 D58 -2.06716 0.00000 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0.00002 0.00002 0.00004 3.01421 D77 1.23566 0.00000 0.00003 0.00002 0.00005 1.23570 D78 -1.93221 0.00000 0.00003 0.00002 0.00004 -1.93217 D79 -2.69655 0.00000 0.00003 0.00003 0.00006 -2.69649 D80 0.41876 0.00000 0.00003 0.00003 0.00006 0.41882 D81 0.00602 0.00000 -0.00001 0.00000 -0.00000 0.00602 D82 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14118 0.00000 -0.00001 -0.00000 -0.00001 3.14117 D84 -0.00039 0.00000 -0.00000 -0.00000 -0.00001 -0.00039 D85 -3.13130 -0.00000 -0.00009 -0.00005 -0.00014 -3.13143 D86 0.01032 -0.00000 -0.00009 -0.00005 -0.00014 0.01018 D87 0.01027 -0.00000 -0.00010 -0.00005 -0.00015 0.01012 D88 -3.13130 -0.00000 -0.00010 -0.00005 -0.00015 -3.13145 D89 -3.14107 -0.00000 -0.00001 -0.00000 -0.00001 -3.14108 D90 0.00129 -0.00000 -0.00001 -0.00001 -0.00002 0.00127 D91 0.00050 -0.00000 -0.00000 -0.00000 -0.00001 0.00049 D92 -3.14033 -0.00000 -0.00001 -0.00001 -0.00002 -3.14034 D93 3.14141 0.00000 0.00001 0.00000 0.00001 3.14142 D94 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D95 -0.00016 0.00000 0.00000 0.00000 0.00001 -0.00015 D96 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14036 0.00000 0.00001 0.00000 0.00001 3.14038 D100 -0.00078 0.00000 0.00001 0.00000 0.00001 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14125 0.00000 0.00000 0.00000 0.00001 3.14126 D104 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.964406D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714723 5.283755 7.309031 2 9 0 -1.130353 7.886292 3.768808 3 9 0 3.826278 9.716531 3.933341 4 8 0 3.137635 5.680848 4.877221 5 1 0 3.380814 5.430042 3.960033 6 7 0 5.335979 7.391627 0.973754 7 7 0 4.510264 5.992803 2.527559 8 7 0 5.002906 7.110388 3.114409 9 7 0 2.012563 7.549080 8.470230 10 7 0 -0.431730 9.366568 15.445833 11 6 0 4.730264 6.212100 1.245487 12 6 0 5.485311 7.930084 2.170534 13 6 0 4.930806 7.266209 4.557799 14 6 0 3.525312 6.992676 5.056362 15 6 0 2.377708 8.046672 4.914682 16 6 0 1.040001 7.523713 4.556854 17 6 0 0.084637 8.353345 4.103875 18 6 0 0.277545 9.784774 4.203446 19 6 0 1.553422 10.216490 4.185593 20 6 0 2.587015 9.398806 4.376362 21 6 0 3.030311 7.621057 6.288092 22 6 0 2.280700 6.932603 7.358745 23 6 0 1.075096 5.487451 8.887465 24 6 0 1.326147 6.745631 9.353966 25 6 0 0.940858 7.293138 10.667816 26 6 0 0.253438 6.519207 11.609394 27 6 0 -0.101751 7.047213 12.837662 28 6 0 0.228756 8.370363 13.146704 29 6 0 0.915474 9.153487 12.215195 30 6 0 1.265614 8.614968 10.988934 31 6 0 -0.136801 8.921808 14.418810 32 1 0 4.443862 5.496646 0.488053 33 1 0 5.924468 8.890479 2.396169 34 1 0 0.834945 6.468727 4.676260 35 1 0 -0.580584 10.403727 4.459004 36 1 0 3.635112 8.426730 6.690378 37 1 0 0.561043 4.674069 9.376865 38 1 0 -0.009836 5.491657 11.387383 39 1 0 -0.634077 6.439722 13.560211 40 1 0 1.171418 10.179019 12.455076 41 1 0 1.797402 9.215162 10.261703 42 1 0 5.269824 8.266236 4.808535 43 1 0 5.592479 6.534098 5.027368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234581 0.000000 3 F 5.958477 5.286306 0.000000 4 O 2.845358 4.930344 4.201414 0.000000 5 H 3.743401 5.140074 4.309656 0.981465 0.000000 6 N 7.595549 7.061903 4.055063 4.795471 4.072880 7 N 5.583930 6.078039 4.038590 2.739040 1.909015 8 N 5.634145 6.216682 2.974405 2.937742 2.483913 9 N 2.562965 5.665246 5.345163 4.203069 5.167621 10 N 9.353297 11.791192 12.279681 11.748211 12.726167 11 C 6.835340 6.596734 4.508080 4.001023 3.130716 12 C 6.901054 6.806130 3.008533 4.230461 3.725778 13 C 4.673606 6.143668 2.759349 2.414718 2.476148 14 C 3.357553 4.912389 2.961611 1.379594 1.914325 15 C 3.715665 3.693947 2.418639 2.485159 2.960461 16 C 3.612082 2.337289 3.600077 2.810490 3.196726 17 C 4.727852 1.344102 3.985879 4.130508 4.408080 18 C 5.654141 2.403189 3.559652 5.047405 5.352870 19 C 5.840699 3.578573 2.340825 4.853878 5.128384 20 C 5.127874 4.059021 1.353879 3.791736 4.068727 21 C 2.869855 4.871167 3.251066 2.401351 3.216093 22 C 1.743990 5.043060 4.676800 2.908469 3.875460 23 C 1.715246 6.067875 7.070889 4.513704 5.440516 24 C 2.543587 6.207214 6.667840 4.945352 5.920046 25 C 3.989727 7.227590 7.716971 6.399711 7.376914 26 C 4.706890 8.078279 9.050406 7.371811 8.335436 27 C 6.080717 9.165490 10.091660 8.702253 9.672425 28 C 6.768580 9.488227 9.982003 9.169483 10.147703 29 C 6.299529 8.782520 8.796528 8.416833 9.385608 30 C 4.984011 7.642110 7.586293 7.033247 8.001455 31 C 8.198325 10.746255 11.237555 10.595644 11.573766 32 H 7.349780 6.895334 5.482595 4.583116 3.631687 33 H 7.407201 7.256930 2.729041 4.921767 4.570609 34 H 3.018220 2.587539 4.477525 2.442033 2.841355 35 H 6.293266 2.667601 4.490990 6.025416 6.378023 36 H 3.734826 5.615809 3.049817 3.327896 4.061969 37 H 2.445124 6.680532 8.106796 5.281972 6.153428 38 H 4.432864 8.064275 9.387655 7.233573 8.164915 39 H 6.777195 9.910118 11.104453 9.497159 10.454771 40 H 7.123241 9.273942 8.937681 9.029033 9.979978 41 H 4.917425 7.245367 6.664524 6.578772 7.519666 42 H 5.271282 6.495203 2.225567 3.351892 3.511739 43 H 4.669726 6.972007 3.800558 2.603237 2.692510 6 7 8 9 10 6 N 0.000000 7 N 2.247849 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201649 6.631429 6.149750 0.000000 10 N 15.703756 14.236832 13.663441 7.611627 0.000000 11 C 1.353520 1.319166 2.091441 7.833921 15.435241 12 C 1.320802 2.198008 1.339968 7.203562 14.605082 13 C 3.609055 2.433165 1.453566 4.889097 12.317369 14 C 4.483901 2.892182 2.443015 3.775247 11.368142 15 C 4.971053 3.803226 3.318023 3.608719 10.979081 16 C 5.595667 4.301680 4.237464 4.032497 11.141453 17 C 6.188631 5.257671 5.168497 4.840330 11.398827 18 C 6.461101 5.924825 5.537814 5.119967 11.272498 19 C 5.709948 5.415859 4.763848 5.067939 11.465435 20 C 4.812828 4.326409 3.558921 4.528933 11.473754 21 C 5.797494 4.356957 3.771496 2.408883 9.944685 22 C 7.093205 5.403197 5.045434 1.298976 8.870313 23 C 9.187374 7.245976 7.168667 2.302877 7.767256 24 C 9.312574 7.570019 7.251461 1.377566 6.860778 25 C 10.644324 8.983057 8.578321 2.458341 5.386330 26 C 11.819906 10.043774 9.750472 3.742928 4.826508 27 C 13.055262 11.343751 10.981947 4.878182 3.505830 28 C 13.237159 11.694030 11.181547 5.072069 2.591266 29 C 12.207171 10.805680 10.183597 4.219299 3.506763 30 C 10.879719 9.433895 8.845296 2.835123 4.828025 31 C 14.596654 13.098707 12.549395 6.472229 1.157398 32 H 2.150054 2.100039 3.132800 8.592953 16.201323 33 H 2.148521 3.227036 2.129288 7.348236 14.523141 34 H 5.900815 4.283853 4.497000 4.116814 11.224333 35 H 7.498362 7.007386 6.620376 5.564472 11.036678 36 H 6.053444 4.900913 4.048601 2.563359 9.699510 37 H 10.039792 8.015510 8.055070 3.345831 7.735471 38 H 11.858807 9.958862 9.807649 4.102788 5.627072 39 H 13.963044 12.181272 11.888657 5.843226 3.487541 40 H 12.527326 11.279534 10.552007 4.848000 3.489238 41 H 10.105088 8.806827 8.111051 2.455911 5.645100 42 H 3.933811 3.308818 2.068162 4.952986 12.119016 43 H 4.151257 2.777271 2.083055 5.069446 12.363591 11 12 13 14 15 11 C 0.000000 12 C 2.092194 0.000000 13 C 3.481777 2.539141 0.000000 14 C 4.072342 3.612247 1.516178 0.000000 15 C 4.728970 4.147425 2.693473 1.564601 0.000000 16 C 5.128695 5.061664 3.899317 2.590035 1.480198 17 C 5.859792 5.751890 4.987310 3.820588 2.451454 18 C 6.429637 5.890113 5.302978 4.367067 2.817364 19 C 5.896752 4.974723 4.499936 3.878088 2.432926 20 C 4.954896 3.927205 3.173995 2.670630 1.470328 21 C 5.504803 4.803832 2.594554 1.468689 1.579017 22 C 6.625059 6.179161 3.870356 2.617946 2.687751 23 C 8.502070 8.398429 6.064362 4.790262 4.901981 24 C 8.810227 8.384705 6.022274 4.833918 4.744021 25 C 10.213154 9.657202 7.297446 6.185313 5.977533 26 C 11.293664 10.883710 8.494750 7.339725 7.187826 27 C 12.586671 12.074036 9.691786 8.585290 8.361833 28 C 12.905837 12.177911 9.853817 8.844147 8.514045 29 C 11.980770 11.102942 8.849882 7.920180 7.527328 30 C 10.616606 9.799953 7.524113 6.552365 6.201311 31 C 14.302701 13.513398 11.209870 10.236604 9.870009 32 H 1.080559 3.136395 4.464448 4.894005 5.510596 33 H 3.150223 1.079875 2.880670 4.053915 4.431075 34 H 5.197073 5.480888 4.174457 2.767143 2.219656 35 H 7.490095 6.939098 6.342649 5.371265 3.809834 36 H 5.979196 4.909061 2.752004 2.176827 2.208757 37 H 9.266458 9.315645 7.002672 5.729710 5.880969 38 H 11.218094 11.004220 8.614069 7.404874 7.356924 39 H 13.434299 13.015100 10.615763 9.482707 9.295070 40 H 12.411958 11.377134 9.218701 8.392531 7.928404 41 H 9.945462 8.984382 6.793464 5.917829 5.503886 42 H 4.148001 2.668049 1.085291 2.174096 2.902380 43 H 3.892264 3.181471 1.092837 2.117620 3.554621 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412184 1.447797 0.000000 19 C 2.766313 2.373883 1.347057 0.000000 20 C 2.437582 2.725644 2.347877 1.331659 0.000000 21 C 2.639696 3.739524 4.074941 3.652120 2.647946 22 C 3.120791 4.175569 4.701427 4.624040 3.882087 23 C 4.785581 5.663664 6.406489 6.685822 6.159111 24 C 4.868221 5.629347 6.071558 6.229816 5.779764 25 C 6.116114 6.703914 6.959620 7.137257 6.835647 26 C 7.167010 7.728219 8.093983 8.394801 8.127387 27 C 8.372720 8.832879 9.065748 9.361743 9.184392 28 C 8.669513 9.043993 9.054545 9.244698 9.139911 29 C 7.830827 8.192925 8.061860 8.124744 8.018823 30 C 6.527893 6.990507 6.956117 6.995224 6.788712 31 C 10.029841 10.332960 10.260119 10.452358 10.416211 32 H 5.678944 6.343322 7.039204 6.656078 5.813233 33 H 5.513132 6.108060 5.996146 4.905751 3.913842 34 H 1.081342 2.107693 3.395646 3.847427 3.427106 35 H 3.306108 2.184652 1.088484 2.159581 3.324211 36 H 3.478788 4.393319 4.393446 3.716265 2.719946 37 H 5.619820 6.447360 7.277632 7.658496 7.171662 38 H 7.203300 7.826089 8.373911 8.754062 8.435868 39 H 9.221606 9.674750 9.978451 10.340822 10.172251 40 H 8.333657 8.617235 8.309262 8.278387 8.238827 41 H 5.998330 6.449429 6.271914 6.162897 5.940913 42 H 4.301870 5.233574 5.253089 4.243017 2.943969 43 H 4.682497 5.873570 6.284446 5.530152 4.202758 21 22 23 24 25 21 C 0.000000 22 C 1.477222 0.000000 23 C 3.889971 2.424650 0.000000 24 C 3.615264 2.219693 1.365162 0.000000 25 C 4.863674 3.588190 2.539325 1.474589 0.000000 26 C 6.102569 4.727441 3.024655 2.507773 1.399315 27 C 7.282581 5.975595 4.407027 3.777033 2.419865 28 C 7.446524 6.306988 5.212350 4.269529 2.795065 29 C 6.476992 5.511921 4.953694 3.762054 2.419902 30 C 5.118587 4.127835 3.772775 2.484191 1.398506 31 C 8.822195 7.723067 6.622634 5.703385 4.228933 32 H 6.336537 7.344907 9.049795 9.480745 10.914485 33 H 5.013446 6.460456 8.788284 8.611380 9.788157 34 H 2.957279 3.082388 4.330684 4.711570 6.048935 35 H 4.911962 5.352022 6.820727 6.401402 7.109141 36 H 1.084771 2.124515 4.474398 3.905396 4.935995 37 H 4.931788 3.482959 1.079515 2.208455 2.944543 38 H 6.307107 4.853123 2.725194 2.737167 2.160307 39 H 8.228427 6.870010 5.065831 4.650651 3.402159 40 H 6.930393 6.143477 5.894738 4.629144 3.402318 41 H 4.455426 3.724354 4.038079 2.672948 2.143075 42 H 2.760573 4.149339 6.477272 6.206913 7.349696 43 H 3.055423 4.069645 6.033454 6.079950 7.350400 26 27 28 29 30 26 C 0.000000 27 C 1.383327 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782933 2.420455 1.397345 0.000000 30 C 2.408669 2.783045 2.406424 1.384310 0.000000 31 C 3.717203 2.452624 1.433868 2.452933 3.718194 32 H 11.928516 13.250649 13.647960 12.780761 11.405862 33 H 11.075515 12.195808 12.177260 11.025990 9.778366 34 H 6.957661 8.235322 8.702419 8.003122 6.681443 35 H 8.180046 9.038660 8.959114 7.997486 7.017698 36 H 6.266664 7.325047 7.300040 6.200662 4.911979 37 H 2.912617 4.248320 5.290056 5.314783 4.315770 38 H 1.083726 2.128735 3.382172 3.866584 3.397147 39 H 2.144688 1.083741 2.154727 3.402161 3.866780 40 H 3.866793 3.402284 2.153647 1.083866 2.145856 41 H 3.386483 3.865534 3.390806 2.144232 1.082541 42 H 8.629479 9.736874 9.744140 8.637487 7.372424 43 H 8.475178 9.679269 9.902778 8.966628 7.654545 31 32 33 34 35 31 C 0.000000 32 H 15.059223 0.000000 33 H 13.464169 4.165478 0.000000 34 H 10.093521 5.613404 6.080045 0.000000 35 H 10.079224 8.068020 6.990058 4.187499 0.000000 36 H 8.614006 6.907120 4.888399 3.966281 5.163297 37 H 6.629591 9.734675 9.760868 5.038998 7.636599 38 H 4.579476 11.774160 11.296454 6.834288 8.512145 39 H 2.673056 14.055468 13.177881 9.004635 9.927143 40 H 2.673624 13.260586 11.199707 8.624932 8.188844 41 H 4.594424 10.786813 8.888460 6.298127 6.382697 42 H 11.046210 5.198020 2.576383 4.787138 6.238454 43 H 11.257220 4.795937 3.547668 4.770921 7.307788 36 37 38 39 40 36 H 0.000000 37 H 5.545230 0.000000 38 H 6.630396 2.244223 0.000000 39 H 8.328793 4.695341 2.451466 0.000000 40 H 6.509382 6.336593 4.950423 4.296915 0.000000 41 H 4.093063 4.788846 4.289260 4.949274 2.476239 42 H 2.497874 7.479700 8.879996 10.713731 8.883989 43 H 3.190446 6.906025 8.539462 10.563537 9.380942 41 42 43 41 H 0.000000 42 H 6.534157 0.000000 43 H 6.999212 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196582 0.0637305 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0128847846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000143 -0.000102 0.000067 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2346 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1994. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3314 1212. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 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 -0.000000606 0.000000254 -0.000000197 2 9 0.000001819 0.000002943 -0.000000167 3 9 0.000002600 -0.000000384 0.000000030 4 8 0.000000005 0.000000874 -0.000000667 5 1 -0.000000591 -0.000000658 -0.000000711 6 7 0.000000102 -0.000000675 0.000002802 7 7 -0.000000360 -0.000000388 0.000000042 8 7 0.000000536 -0.000000327 0.000002249 9 7 0.000000246 0.000000055 -0.000000407 10 7 -0.000002142 0.000002749 0.000005976 11 6 0.000000863 -0.000000066 -0.000001695 12 6 0.000001116 0.000000129 -0.000002311 13 6 0.000001230 -0.000000031 -0.000000124 14 6 -0.000001613 -0.000003220 0.000001150 15 6 0.000001963 0.000002389 0.000001653 16 6 0.000000414 0.000000387 -0.000000329 17 6 -0.000000868 -0.000000625 -0.000000421 18 6 0.000001899 0.000003692 -0.000000158 19 6 0.000001721 -0.000000809 0.000001120 20 6 -0.000000714 -0.000000223 0.000000155 21 6 0.000000547 0.000001238 -0.000002312 22 6 -0.000001087 0.000000203 0.000000267 23 6 -0.000001732 -0.000000718 -0.000000293 24 6 -0.000001002 -0.000000477 -0.000000289 25 6 -0.000000827 -0.000000759 -0.000000413 26 6 -0.000001575 -0.000000357 0.000000224 27 6 -0.000001357 -0.000001047 -0.000000637 28 6 -0.000000214 0.000000887 -0.000000324 29 6 0.000000141 -0.000000543 -0.000000586 30 6 0.000000131 0.000001262 0.000000654 31 6 0.000001031 -0.000003968 -0.000006262 32 1 -0.000000185 -0.000000157 0.000000407 33 1 0.000001329 -0.000001155 0.000001195 34 1 -0.000000119 0.000001150 -0.000000179 35 1 0.000001262 0.000001056 -0.000000091 36 1 0.000000439 -0.000001186 0.000000893 37 1 -0.000001636 0.000000701 -0.000000538 38 1 -0.000001516 0.000000507 -0.000000634 39 1 -0.000001461 0.000000149 -0.000000667 40 1 0.000000345 -0.000000442 0.000000264 41 1 0.000000088 -0.000000633 0.000000365 42 1 0.000000583 -0.000000874 0.000000515 43 1 -0.000000808 -0.000000901 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006973 RMS 0.000000590 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.39D-10 DEPred=-3.96D-10 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.74D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00070 0.00227 0.00306 0.00867 0.01065 Eigenvalues --- 0.01285 0.01457 0.01529 0.01627 0.01805 Eigenvalues --- 0.01863 0.01889 0.01967 0.02089 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02230 0.02236 0.02240 0.02268 0.02380 Eigenvalues --- 0.02423 0.02450 0.02535 0.02566 0.02605 Eigenvalues --- 0.02887 0.03737 0.04824 0.05267 0.05341 Eigenvalues --- 0.05645 0.05744 0.05916 0.06572 0.07326 Eigenvalues --- 0.08443 0.08613 0.09270 0.10116 0.12505 Eigenvalues --- 0.13015 0.15458 0.15850 0.15911 0.15987 Eigenvalues --- 0.16000 0.16002 0.16010 0.16068 0.16206 Eigenvalues --- 0.16516 0.17779 0.18748 0.20550 0.21158 Eigenvalues --- 0.22030 0.22726 0.22811 0.22978 0.23770 Eigenvalues --- 0.23970 0.24206 0.24397 0.24417 0.24998 Eigenvalues --- 0.25132 0.25836 0.25939 0.26598 0.28220 Eigenvalues --- 0.29347 0.30254 0.30678 0.31805 0.32748 Eigenvalues --- 0.33310 0.33796 0.34416 0.34992 0.35104 Eigenvalues --- 0.35299 0.35341 0.35400 0.35420 0.35476 Eigenvalues --- 0.35519 0.35623 0.35776 0.35827 0.35979 Eigenvalues --- 0.36015 0.36507 0.36912 0.40441 0.42203 Eigenvalues --- 0.42758 0.43979 0.45383 0.46132 0.46403 Eigenvalues --- 0.46920 0.47785 0.48382 0.49207 0.49859 Eigenvalues --- 0.50635 0.51222 0.51892 0.52341 0.53745 Eigenvalues --- 0.55255 0.56410 0.57658 0.58823 0.61002 Eigenvalues --- 0.65022 0.66909 1.48694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.46265616D-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= 6.96673782D-04 Quartic linear search produced a step of 0.12897. Iteration 1 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 -0.00000 0.00000 -0.00000 3.29566 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53217 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00001 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86516 0.00000 0.00000 0.00000 0.00000 2.86516 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79717 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98391 -0.00000 -0.00000 -0.00001 -0.00001 2.98390 R26 2.53970 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73594 0.00000 0.00000 0.00000 0.00000 2.73594 R29 2.54557 -0.00000 -0.00000 -0.00000 -0.00000 2.54557 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64279 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55330 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 -0.00000 0.00001 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79586 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 -0.00000 0.00000 0.00000 2.28069 A8 1.95518 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15902 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21164 0.00000 -0.00000 0.00000 0.00000 2.21164 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97071 0.00000 -0.00000 0.00000 0.00000 1.97072 A22 2.00721 0.00000 0.00000 0.00000 0.00000 2.00721 A23 2.00537 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10717 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A26 2.03394 -0.00000 -0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 -0.00000 -0.00000 -0.00000 -0.00000 2.15105 A28 1.94448 0.00000 -0.00000 -0.00000 -0.00000 1.94448 A29 2.08122 -0.00000 -0.00000 -0.00000 -0.00000 2.08121 A30 2.10307 0.00000 0.00000 0.00001 0.00001 2.10308 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 -0.00000 0.00000 0.00000 2.09981 A34 2.10842 0.00000 0.00000 0.00000 0.00000 2.10842 A35 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17436 0.00000 0.00000 0.00001 0.00001 2.17437 A40 2.13704 0.00000 0.00000 0.00001 0.00001 2.13705 A41 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 0.00000 -0.00000 -0.00000 -0.00000 2.10207 A44 2.18887 -0.00000 -0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 -0.00000 0.00000 0.00000 2.02737 A46 2.14873 0.00000 -0.00000 -0.00000 -0.00000 2.14873 A47 1.93135 0.00000 0.00000 0.00001 0.00001 1.93136 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 -0.00000 -0.00000 -0.00000 1.98898 A50 2.19524 -0.00000 -0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 -0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 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1.21318 D58 -2.06716 0.00000 -0.00000 0.00000 -0.00000 -2.06717 D59 -0.20897 0.00000 -0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31510 0.00000 0.00000 0.00001 0.00001 2.31511 D62 -0.03897 0.00000 0.00000 0.00000 0.00001 -0.03896 D63 3.13447 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00001 -0.02149 D66 2.92453 0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84299 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00001 -0.00001 0.49018 D70 -2.46802 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00001 0.00001 -0.26245 D72 2.68276 -0.00000 -0.00000 0.00000 0.00000 2.68276 D73 2.75479 -0.00000 -0.00000 -0.00001 -0.00002 2.75477 D74 -0.24310 -0.00000 -0.00000 -0.00001 -0.00001 -0.24311 D75 -0.10111 0.00000 0.00001 0.00001 0.00002 -0.10109 D76 3.01421 -0.00000 0.00001 0.00001 0.00001 3.01422 D77 1.23570 0.00000 0.00001 0.00001 0.00002 1.23572 D78 -1.93217 0.00000 0.00001 0.00001 0.00001 -1.93216 D79 -2.69649 0.00000 0.00001 0.00002 0.00003 -2.69646 D80 0.41882 0.00000 0.00001 0.00001 0.00002 0.41884 D81 0.00602 0.00000 -0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14117 -0.00000 -0.00000 0.00001 0.00001 3.14118 D84 -0.00039 0.00000 -0.00000 0.00001 0.00001 -0.00039 D85 -3.13143 -0.00000 -0.00002 0.00010 0.00008 -3.13135 D86 0.01018 -0.00000 -0.00002 0.00010 0.00008 0.01026 D87 0.01012 -0.00000 -0.00002 0.00010 0.00008 0.01021 D88 -3.13145 -0.00000 -0.00002 0.00010 0.00008 -3.13137 D89 -3.14108 -0.00000 -0.00000 0.00001 0.00000 -3.14108 D90 0.00127 -0.00000 -0.00000 0.00001 0.00001 0.00128 D91 0.00049 0.00000 -0.00000 0.00001 0.00000 0.00049 D92 -3.14034 -0.00000 -0.00000 0.00001 0.00001 -3.14034 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00001 -0.00001 3.14037 D100 -0.00077 0.00000 0.00000 -0.00001 -0.00000 -0.00078 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.050845D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714731 5.283755 7.309031 2 9 0 -1.130351 7.886355 3.768843 3 9 0 3.826306 9.716513 3.933318 4 8 0 3.137619 5.680848 4.877212 5 1 0 3.380792 5.430040 3.960021 6 7 0 5.335967 7.391607 0.973746 7 7 0 4.510245 5.992792 2.527553 8 7 0 5.002906 7.110369 3.114403 9 7 0 2.012571 7.549078 8.470232 10 7 0 -0.431771 9.366569 15.445817 11 6 0 4.730239 6.212088 1.245479 12 6 0 5.485315 7.930060 2.170524 13 6 0 4.930810 7.266190 4.557793 14 6 0 3.525313 6.992669 5.056359 15 6 0 2.377722 8.046685 4.914695 16 6 0 1.040004 7.523744 4.556877 17 6 0 0.084648 8.353388 4.103902 18 6 0 0.277577 9.784816 4.203464 19 6 0 1.553461 10.216508 4.185605 20 6 0 2.587045 9.398813 4.376365 21 6 0 3.030326 7.621053 6.288094 22 6 0 2.280708 6.932603 7.358746 23 6 0 1.075100 5.487448 8.887464 24 6 0 1.326152 6.745627 9.353966 25 6 0 0.940856 7.293133 10.667814 26 6 0 0.253516 6.519171 11.609424 27 6 0 -0.101684 7.047176 12.837688 28 6 0 0.228734 8.370358 13.146695 29 6 0 0.915376 9.153512 12.215155 30 6 0 1.265526 8.614995 10.988898 31 6 0 -0.136835 8.921802 14.418797 32 1 0 4.443820 5.496638 0.488048 33 1 0 5.924491 8.890447 2.396158 34 1 0 0.834932 6.468762 4.676293 35 1 0 -0.580542 10.403781 4.459025 36 1 0 3.635146 8.426711 6.690385 37 1 0 0.561038 4.674070 9.376861 38 1 0 -0.009682 5.491595 11.387442 39 1 0 -0.633948 6.439661 13.560263 40 1 0 1.171251 10.179067 12.455010 41 1 0 1.797256 9.215210 10.261643 42 1 0 5.269839 8.266214 4.808529 43 1 0 5.592474 6.534073 5.027363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234591 0.000000 3 F 5.958484 5.286300 0.000000 4 O 2.845353 4.930346 4.201407 0.000000 5 H 3.743397 5.140081 4.309646 0.981467 0.000000 6 N 7.595540 7.061912 4.055038 4.795464 4.072873 7 N 5.583920 6.078050 4.038569 2.739034 1.909010 8 N 5.634138 6.216694 2.974390 2.937741 2.483914 9 N 2.562964 5.665225 5.345184 4.203071 5.167625 10 N 9.353295 11.791131 12.279711 11.748213 12.726170 11 C 6.835330 6.596745 4.508056 4.001017 3.130709 12 C 6.901050 6.806142 3.008516 4.230460 3.725778 13 C 4.673598 6.143672 2.759344 2.414720 2.476153 14 C 3.357547 4.912390 2.961612 1.379593 1.914328 15 C 3.715667 3.693949 2.418640 2.485163 2.960469 16 C 3.612084 2.337290 3.600075 2.810493 3.196736 17 C 4.727860 1.344100 3.985876 4.130510 4.408086 18 C 5.654158 2.403187 3.559652 5.047409 5.352876 19 C 5.840706 3.578568 2.340826 4.853874 5.128381 20 C 5.127880 4.059020 1.353880 3.791733 4.068726 21 C 2.869855 4.871164 3.251077 2.401353 3.216098 22 C 1.743990 5.043052 4.676814 2.908470 3.875463 23 C 1.715246 6.067870 7.070904 4.513702 5.440515 24 C 2.543585 6.207194 6.667860 4.945351 5.920047 25 C 3.989725 7.227559 7.716996 6.399711 7.376916 26 C 4.706887 8.078304 9.050438 7.371806 8.335432 27 C 6.080713 9.165497 10.091694 8.702248 9.672422 28 C 6.768576 9.488175 9.982032 9.169483 10.147704 29 C 6.299527 8.782418 8.796551 8.416838 9.385614 30 C 4.984011 7.642011 7.586313 7.033253 8.001462 31 C 8.198321 10.746197 11.237586 10.595645 11.573768 32 H 7.349765 6.895342 5.482568 4.583105 3.631674 33 H 7.407201 7.256945 2.729034 4.921769 4.570611 34 H 3.018210 2.587542 4.477523 2.442037 2.841371 35 H 6.293288 2.667597 4.490992 6.025421 6.378030 36 H 3.734820 5.615812 3.049845 3.327896 4.061972 37 H 2.445127 6.680526 8.106810 5.281970 6.153426 38 H 4.432859 8.064355 9.387689 7.233562 8.164906 39 H 6.777191 9.910159 11.104490 9.497152 10.454765 40 H 7.123240 9.273801 8.937701 9.029042 9.979988 41 H 4.917425 7.245218 6.664536 6.578783 7.519677 42 H 5.271276 6.495203 2.225567 3.351894 3.511744 43 H 4.669710 6.972009 3.800554 2.603238 2.692517 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201650 6.631427 6.149754 0.000000 10 N 15.703761 14.236834 13.663452 7.611628 0.000000 11 C 1.353518 1.319167 2.091443 7.833920 15.435242 12 C 1.320801 2.198008 1.339970 7.203569 14.605097 13 C 3.609055 2.433165 1.453566 4.889102 12.317383 14 C 4.483899 2.892180 2.443016 3.775249 11.368146 15 C 4.971058 3.803232 3.318031 3.608711 10.979066 16 C 5.595676 4.301690 4.237476 4.032477 11.141415 17 C 6.188638 5.257679 5.168507 4.840314 11.398783 18 C 6.461102 5.924829 5.537821 5.119965 11.272471 19 C 5.709943 5.415854 4.763847 5.067938 11.465423 20 C 4.812823 4.326404 3.558919 4.528938 11.473755 21 C 5.797492 4.356955 3.771496 2.408886 9.944689 22 C 7.093202 5.403194 5.045435 1.298976 8.870313 23 C 9.187369 7.245968 7.168666 2.302879 7.767254 24 C 9.312572 7.570014 7.251462 1.377567 6.860778 25 C 10.644325 8.983054 8.578325 2.458342 5.386331 26 C 11.819903 10.043764 9.750467 3.742929 4.826511 27 C 13.055260 11.343743 10.981945 4.878182 3.505835 28 C 13.237162 11.694029 11.181555 5.072069 2.591268 29 C 12.207178 10.805686 10.183615 4.219300 3.506762 30 C 10.879726 9.433901 8.845314 2.835125 4.828024 31 C 14.596659 13.098708 12.549405 6.472229 1.157400 32 H 2.150055 2.100038 3.132801 8.592947 16.201315 33 H 2.148520 3.227036 2.129289 7.348248 14.523166 34 H 5.900832 4.283871 4.497018 4.116781 11.224280 35 H 7.498362 7.007390 6.620382 5.564472 11.036645 36 H 6.053445 4.900911 4.048601 2.563365 9.699522 37 H 10.039786 8.015503 8.055068 3.345832 7.735467 38 H 11.858798 9.958844 9.807632 4.102787 5.627076 39 H 13.963041 12.181260 11.888649 5.843226 3.487546 40 H 12.527338 11.279547 10.552034 4.848002 3.489235 41 H 10.105099 8.806840 8.111078 2.455914 5.645098 42 H 3.933811 3.308819 2.068162 4.952993 12.119036 43 H 4.151261 2.777275 2.083056 5.069446 12.363606 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072340 3.612250 1.516180 0.000000 15 C 4.728976 4.147434 2.693474 1.564603 0.000000 16 C 5.128706 5.061676 3.899321 2.590036 1.480200 17 C 5.859800 5.751900 4.987313 3.820590 2.451457 18 C 6.429639 5.890119 5.302980 4.367071 2.817368 19 C 5.896747 4.974723 4.499931 3.878086 2.432922 20 C 4.954890 3.927205 3.173992 2.670630 1.470328 21 C 5.504802 4.803835 2.594553 1.468690 1.579012 22 C 6.625056 6.179165 3.870356 2.617945 2.687746 23 C 8.502063 8.398430 6.064361 4.790261 4.901981 24 C 8.810223 8.384710 6.022277 4.833918 4.744015 25 C 10.213151 9.657210 7.297452 6.185315 5.977525 26 C 11.293658 10.883711 8.494741 7.339722 7.187834 27 C 12.586666 12.074040 9.691781 8.585288 8.361836 28 C 12.905836 12.177924 9.853828 8.844150 8.514032 29 C 11.980773 11.102963 8.849908 7.920187 7.527300 30 C 10.616609 9.799973 7.524140 6.552373 6.201282 31 C 14.302701 13.513413 11.209883 10.236608 9.869995 32 H 1.080558 3.136396 4.464448 4.893999 5.510598 33 H 3.150224 1.079874 2.880673 4.053922 4.431086 34 H 5.197093 5.480906 4.174464 2.767143 2.219657 35 H 7.490097 6.939103 6.342651 5.371270 3.809838 36 H 5.979195 4.909066 2.751999 2.176828 2.208757 37 H 9.266450 9.315646 7.002671 5.729709 5.880969 38 H 11.218082 11.004212 8.614044 7.404865 7.356946 39 H 13.434291 13.015100 10.615750 9.482703 9.295082 40 H 12.411965 11.377162 9.218740 8.392543 7.928365 41 H 9.945468 8.984408 6.793507 5.917842 5.503840 42 H 4.148002 2.668052 1.085291 2.174098 2.902378 43 H 3.892270 3.181476 1.092836 2.117617 3.554619 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447799 0.000000 19 C 2.766308 2.373879 1.347055 0.000000 20 C 2.437582 2.725645 2.347880 1.331657 0.000000 21 C 2.639689 3.739522 4.074945 3.652119 2.647948 22 C 3.120779 4.175562 4.701432 4.624040 3.882091 23 C 4.785573 5.663662 6.406502 6.685829 6.159120 24 C 4.868203 5.629333 6.071560 6.229818 5.779771 25 C 6.116090 6.703892 6.959615 7.137257 6.835653 26 C 7.167018 7.728243 8.094026 8.394835 8.127413 27 C 8.372718 8.832889 9.065779 9.361769 9.184414 28 C 8.669479 9.043956 9.054526 9.244691 9.139914 29 C 7.830765 8.192846 8.061794 8.124702 8.018807 30 C 6.527831 6.990428 6.956050 6.995180 6.788694 31 C 10.029805 10.332919 10.260096 10.452349 10.416214 32 H 5.678951 6.343326 7.039202 6.656070 5.813225 33 H 5.513148 6.108075 5.996156 4.905757 3.913847 34 H 1.081342 2.107693 3.395648 3.847422 3.427105 35 H 3.306109 2.184652 1.088484 2.159583 3.324215 36 H 3.478788 4.393325 4.393460 3.716276 2.719960 37 H 5.619812 6.447357 7.277644 7.658502 7.171670 38 H 7.203338 7.826156 8.373996 8.754124 8.435908 39 H 9.221622 9.674787 9.978508 10.340868 10.172284 40 H 8.333574 8.617123 8.309157 8.278318 8.238796 41 H 5.998236 6.449305 6.271795 6.162814 5.940873 42 H 4.301871 5.233574 5.253088 4.243011 2.943964 43 H 4.682498 5.873570 6.284446 5.530145 4.202753 21 22 23 24 25 21 C 0.000000 22 C 1.477223 0.000000 23 C 3.889975 2.424653 0.000000 24 C 3.615267 2.219693 1.365162 0.000000 25 C 4.863678 3.588191 2.539324 1.474589 0.000000 26 C 6.102572 4.727441 3.024652 2.507773 1.399316 27 C 7.282583 5.975594 4.407023 3.777032 2.419864 28 C 7.446528 6.306987 5.212346 4.269528 2.795064 29 C 6.476998 5.511921 4.953692 3.762054 2.419901 30 C 5.118593 4.127837 3.772776 2.484193 1.398507 31 C 8.822199 7.723066 6.622630 5.703384 4.228931 32 H 6.336531 7.344899 9.049781 9.480734 10.914475 33 H 5.013453 6.460463 8.788290 8.611391 9.788172 34 H 2.957267 3.082364 4.330660 4.711536 6.048895 35 H 4.911968 5.352029 6.820744 6.401407 7.109138 36 H 1.084771 2.124515 4.474400 3.905401 4.936004 37 H 4.931792 3.482962 1.079515 2.208455 2.944539 38 H 6.307107 4.853121 2.725190 2.737166 2.160307 39 H 8.228429 6.870009 5.065828 4.650650 3.402159 40 H 6.930400 6.143478 5.894737 4.629144 3.402318 41 H 4.455434 3.724357 4.038080 2.672949 2.143076 42 H 2.760572 4.149340 6.477274 6.206919 7.349707 43 H 3.055416 4.069640 6.033446 6.079947 7.350402 26 27 28 29 30 26 C 0.000000 27 C 1.383325 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717201 2.452624 1.433868 2.452933 3.718193 32 H 11.928505 13.250637 13.647950 12.780754 11.405855 33 H 11.075522 12.195818 12.177281 11.026020 9.778394 34 H 6.957650 8.235301 8.702370 8.003048 6.681370 35 H 8.180101 9.038700 8.959093 7.997405 7.017618 36 H 6.266664 7.325050 7.300051 6.200683 4.912001 37 H 2.912611 4.248312 5.290049 5.314778 4.315768 38 H 1.083725 2.128734 3.382172 3.866584 3.397149 39 H 2.144688 1.083741 2.154727 3.402162 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145855 41 H 3.386485 3.865534 3.390805 2.144231 1.082541 42 H 8.629474 9.736874 9.744156 8.637520 7.372457 43 H 8.475154 9.679251 9.902787 8.966664 7.654581 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464193 4.165479 0.000000 34 H 10.093469 5.613421 6.080064 0.000000 35 H 10.079197 8.068018 6.990068 4.187498 0.000000 36 H 8.614018 6.907117 4.888408 3.966273 5.163313 37 H 6.629583 9.734660 9.760875 5.038975 7.636615 38 H 4.579476 11.774145 11.296451 6.834307 8.512251 39 H 2.673055 14.055455 13.177887 9.004631 9.927217 40 H 2.673625 13.260581 11.199746 8.624842 8.188715 41 H 4.594424 10.786808 8.888497 6.298029 6.382554 42 H 11.046229 5.198020 2.576387 4.787140 6.238453 43 H 11.257232 4.795942 3.547671 4.770924 7.307788 36 37 38 39 40 36 H 0.000000 37 H 5.545232 0.000000 38 H 6.630386 2.244216 0.000000 39 H 8.328791 4.695333 2.451466 0.000000 40 H 6.509411 6.336588 4.950424 4.296916 0.000000 41 H 4.093098 4.788844 4.289261 4.949275 2.476239 42 H 2.497871 7.479703 8.879974 10.713722 8.884036 43 H 3.190431 6.906019 8.539410 10.563505 9.380998 41 42 43 41 H 0.000000 42 H 6.534208 0.000000 43 H 6.999276 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196592 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133427854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000048 0.000039 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1756 1316. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001057 -0.000000445 -0.000000290 2 9 0.000001032 0.000002242 -0.000000275 3 9 0.000001936 -0.000000213 0.000000293 4 8 0.000000118 0.000000337 -0.000001324 5 1 -0.000000632 0.000000194 0.000000429 6 7 0.000000857 -0.000000106 0.000000805 7 7 -0.000000240 -0.000000263 -0.000000048 8 7 0.000000520 -0.000000458 0.000001046 9 7 -0.000000425 0.000000063 -0.000000177 10 7 -0.000001063 0.000000713 0.000002021 11 6 0.000000231 -0.000000499 0.000000079 12 6 0.000000749 -0.000000620 -0.000000425 13 6 0.000000266 -0.000000389 0.000000006 14 6 -0.000001186 -0.000002024 0.000000419 15 6 0.000001500 0.000001267 0.000000795 16 6 0.000000058 0.000001185 -0.000000306 17 6 0.000000340 -0.000000017 -0.000000431 18 6 0.000001909 0.000002566 0.000000289 19 6 0.000001613 0.000000400 0.000000406 20 6 0.000000003 -0.000000250 0.000000335 21 6 0.000000540 0.000000341 -0.000000875 22 6 -0.000000712 -0.000000141 0.000000371 23 6 -0.000001048 0.000000199 -0.000000994 24 6 -0.000000717 -0.000000137 0.000000034 25 6 -0.000000600 -0.000000053 -0.000000315 26 6 -0.000001134 -0.000000033 -0.000000741 27 6 -0.000001306 0.000000144 0.000000139 28 6 -0.000000582 -0.000000037 -0.000000032 29 6 -0.000000114 -0.000000081 0.000000310 30 6 -0.000000144 -0.000000518 0.000000013 31 6 0.000000101 -0.000001609 -0.000002545 32 1 -0.000000015 -0.000000012 0.000000113 33 1 0.000001253 -0.000000945 0.000001132 34 1 -0.000000150 0.000000918 -0.000000394 35 1 0.000001483 0.000001352 0.000000028 36 1 0.000000468 -0.000000784 0.000000758 37 1 -0.000001626 0.000000434 -0.000000710 38 1 -0.000001609 0.000000305 -0.000000659 39 1 -0.000001444 0.000000195 -0.000000695 40 1 0.000000309 -0.000000638 0.000000287 41 1 0.000000246 -0.000000463 0.000000169 42 1 0.000000482 -0.000000912 0.000000614 43 1 -0.000000211 -0.000001208 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000000843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002406 RMS 0.000000243 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.13D-10 DEPred=-1.05D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.83D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00225 0.00320 0.00758 0.01071 Eigenvalues --- 0.01283 0.01465 0.01529 0.01604 0.01805 Eigenvalues --- 0.01864 0.01892 0.01964 0.02089 0.02097 Eigenvalues --- 0.02119 0.02167 0.02171 0.02194 0.02206 Eigenvalues --- 0.02216 0.02232 0.02237 0.02242 0.02393 Eigenvalues --- 0.02425 0.02458 0.02535 0.02574 0.02604 Eigenvalues --- 0.02833 0.03733 0.04395 0.05293 0.05403 Eigenvalues --- 0.05657 0.05702 0.05935 0.06536 0.07337 Eigenvalues --- 0.08432 0.08550 0.09207 0.10104 0.12432 Eigenvalues --- 0.13076 0.14911 0.15847 0.15958 0.15989 Eigenvalues --- 0.15994 0.16000 0.16002 0.16012 0.16170 Eigenvalues --- 0.16661 0.17801 0.19138 0.20343 0.21113 Eigenvalues --- 0.22046 0.22711 0.22806 0.22974 0.23831 Eigenvalues --- 0.23983 0.24150 0.24376 0.24445 0.25000 Eigenvalues --- 0.25141 0.25726 0.25926 0.26702 0.28597 Eigenvalues --- 0.29325 0.30067 0.30892 0.31882 0.32566 Eigenvalues --- 0.33292 0.33908 0.34398 0.34993 0.35105 Eigenvalues --- 0.35279 0.35328 0.35405 0.35412 0.35475 Eigenvalues --- 0.35531 0.35616 0.35771 0.35823 0.35977 Eigenvalues --- 0.36060 0.36594 0.36810 0.40385 0.42213 Eigenvalues --- 0.42757 0.43959 0.44665 0.46041 0.46501 Eigenvalues --- 0.46943 0.47958 0.48483 0.49351 0.49970 Eigenvalues --- 0.50935 0.51349 0.52160 0.52508 0.53782 Eigenvalues --- 0.55859 0.56440 0.58354 0.59937 0.62276 Eigenvalues --- 0.65143 0.67044 1.35209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.60374499D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.35704128D-04 Quartic linear search produced a step of 0.04052. Iteration 1 RMS(Cart)= 0.00012954 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 3.29566 0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85471 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60323 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86516 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98390 -0.00000 -0.00000 -0.00001 -0.00001 2.98389 R26 2.53970 -0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73594 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54557 -0.00000 -0.00000 -0.00001 -0.00001 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64433 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 -0.00000 -0.00000 -0.00000 2.61410 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 -0.00000 -0.00000 -0.00000 2.61596 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 -0.00000 -0.00000 -0.00000 2.04570 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21164 0.00000 0.00000 0.00000 0.00000 2.21164 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90163 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 -0.00000 -0.00000 1.87455 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00721 0.00000 0.00000 0.00000 0.00000 2.00721 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 -0.00000 -0.00000 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2.10207 0.00000 -0.00000 -0.00001 -0.00001 2.10206 A44 2.18887 0.00000 -0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14873 0.00000 -0.00000 -0.00000 -0.00000 2.14872 A47 1.93136 0.00000 0.00000 0.00001 0.00001 1.93137 A48 1.93936 -0.00000 -0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 -0.00000 -0.00000 -0.00000 1.98897 A50 2.19523 0.00000 -0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 -0.00000 -0.00000 -0.00000 1.93406 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10052 A54 2.24859 -0.00000 -0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 -0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 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-0.00854 -0.00000 -0.00000 0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 -0.00000 0.00002 0.00002 3.13888 D5 -0.81199 0.00000 0.00000 -0.00001 -0.00001 -0.81200 D6 1.73866 -0.00000 0.00000 -0.00000 -0.00000 1.73865 D7 2.95990 0.00000 0.00000 -0.00001 -0.00001 2.95989 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00001 -0.00001 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12691 0.00000 -0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00001 3.13296 D18 -3.13007 -0.00000 0.00000 0.00000 0.00000 -3.13007 D19 0.00831 0.00000 0.00000 0.00000 0.00001 0.00831 D20 -0.87345 0.00000 0.00000 0.00003 0.00003 -0.87343 D21 -3.02866 0.00000 0.00000 0.00003 0.00003 -3.02864 D22 1.18402 -0.00000 0.00000 0.00003 0.00003 1.18405 D23 2.24966 -0.00000 -0.00000 0.00003 0.00003 2.24969 D24 0.09445 0.00000 -0.00000 0.00003 0.00003 0.09448 D25 -1.97605 -0.00000 -0.00000 0.00003 0.00003 -1.97602 D26 -0.00822 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14021 0.00000 0.00000 -0.00001 -0.00001 -3.14022 D30 1.14690 -0.00000 -0.00000 -0.00001 -0.00001 1.14689 D31 -1.35763 -0.00000 -0.00000 -0.00002 -0.00002 -1.35765 D32 -2.66590 0.00000 -0.00000 -0.00001 -0.00001 -2.66591 D33 -3.02294 -0.00000 -0.00000 -0.00001 -0.00001 -3.02295 D34 0.75571 -0.00000 -0.00000 -0.00002 -0.00002 0.75569 D35 -0.55256 0.00000 -0.00000 -0.00001 -0.00001 -0.55257 D36 -0.92705 -0.00000 -0.00000 -0.00001 -0.00001 -0.92706 D37 2.85161 -0.00000 -0.00000 -0.00002 -0.00002 2.85159 D38 1.54333 0.00000 -0.00000 -0.00001 -0.00001 1.54333 D39 -0.04051 0.00000 0.00000 0.00000 0.00000 -0.04050 D40 -2.56443 0.00000 0.00000 0.00002 0.00002 -2.56441 D41 2.45187 0.00000 0.00000 0.00001 0.00001 2.45188 D42 -0.07205 0.00000 0.00000 0.00003 0.00003 -0.07202 D43 0.09914 -0.00000 -0.00000 -0.00000 -0.00000 0.09914 D44 2.67044 -0.00000 -0.00000 -0.00002 -0.00002 2.67043 D45 -2.35888 -0.00000 -0.00000 -0.00000 -0.00000 -2.35889 D46 0.21242 -0.00000 -0.00000 -0.00002 -0.00002 0.21240 D47 -2.86200 0.00000 0.00000 0.00001 0.00001 -2.86199 D48 0.29381 0.00000 0.00000 0.00001 0.00002 0.29383 D49 -0.26755 -0.00000 -0.00000 -0.00001 -0.00001 -0.26756 D50 2.88827 -0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81888 0.00000 0.00000 0.00001 0.00001 -0.81887 D53 0.04937 -0.00000 0.00000 0.00001 0.00001 0.04938 D54 3.05221 -0.00000 -0.00000 -0.00001 -0.00001 3.05221 D55 -2.50202 0.00000 0.00000 0.00003 0.00003 -2.50199 D56 0.50083 0.00000 0.00000 0.00001 0.00001 0.50084 D57 1.21318 0.00000 0.00000 0.00002 0.00002 1.21319 D58 -2.06717 0.00000 -0.00000 0.00000 0.00000 -2.06716 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 -0.00000 -0.00001 -0.00001 -2.56305 D61 2.31511 -0.00000 0.00000 0.00001 0.00001 2.31512 D62 -0.03896 0.00000 0.00000 0.00001 0.00001 -0.03896 D63 3.13447 0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 -0.00000 -0.00000 -0.00001 -0.02149 D66 2.92453 0.00000 -0.00000 -0.00001 -0.00001 2.92452 D67 -2.84299 0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00001 0.00001 0.48201 D69 0.49018 0.00000 -0.00000 0.00000 0.00000 0.49018 D70 -2.46802 -0.00000 -0.00000 0.00001 0.00001 -2.46801 D71 -0.26245 -0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75477 -0.00000 -0.00000 -0.00003 -0.00003 2.75474 D74 -0.24311 -0.00000 -0.00000 -0.00001 -0.00001 -0.24312 D75 -0.10109 0.00000 0.00000 0.00002 0.00002 -0.10107 D76 3.01422 0.00000 0.00000 0.00001 0.00001 3.01423 D77 1.23572 0.00000 0.00000 0.00002 0.00002 1.23574 D78 -1.93216 0.00000 0.00000 0.00002 0.00002 -1.93214 D79 -2.69646 0.00000 0.00000 0.00003 0.00003 -2.69643 D80 0.41884 0.00000 0.00000 0.00003 0.00003 0.41887 D81 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 0.00000 -0.00000 0.00001 0.00001 -3.13553 D83 3.14118 0.00000 0.00000 -0.00002 -0.00002 3.14115 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13135 -0.00000 0.00000 -0.00023 -0.00023 -3.13158 D86 0.01026 -0.00000 0.00000 -0.00023 -0.00023 0.01003 D87 0.01021 -0.00000 0.00000 -0.00024 -0.00024 0.00997 D88 -3.13137 -0.00000 0.00000 -0.00024 -0.00024 -3.13161 D89 -3.14108 0.00000 0.00000 -0.00001 -0.00001 -3.14109 D90 0.00128 -0.00000 0.00000 -0.00003 -0.00003 0.00125 D91 0.00049 0.00000 0.00000 -0.00001 -0.00001 0.00048 D92 -3.14034 -0.00000 0.00000 -0.00003 -0.00003 -3.14036 D93 3.14142 0.00000 -0.00000 0.00001 0.00001 3.14143 D94 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 D95 -0.00016 0.00000 -0.00000 0.00001 0.00001 -0.00014 D96 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D97 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14037 0.00000 -0.00000 0.00002 0.00002 3.14039 D100 -0.00078 0.00000 -0.00000 0.00001 0.00001 -0.00076 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 -0.00000 0.00001 0.00001 3.14127 D104 0.00004 0.00000 -0.00000 0.00001 0.00001 0.00005 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000728 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-1.333389D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714816 5.283748 7.309061 2 9 0 -1.130378 7.886239 3.768878 3 9 0 3.826227 9.716512 3.933232 4 8 0 3.137664 5.680858 4.877224 5 1 0 3.380832 5.430055 3.960030 6 7 0 5.335978 7.391617 0.973738 7 7 0 4.510256 5.992820 2.527560 8 7 0 5.002912 7.110406 3.114397 9 7 0 2.012567 7.549099 8.470228 10 7 0 -0.431760 9.366566 15.445824 11 6 0 4.730254 6.212099 1.245483 12 6 0 5.485322 7.930087 2.170508 13 6 0 4.930810 7.266249 4.557786 14 6 0 3.525322 6.992691 5.056358 15 6 0 2.377703 8.046679 4.914698 16 6 0 1.039993 7.523696 4.556900 17 6 0 0.084611 8.353306 4.103917 18 6 0 0.277503 9.784744 4.203451 19 6 0 1.553377 10.216456 4.185570 20 6 0 2.586988 9.398798 4.376329 21 6 0 3.030326 7.621079 6.288089 22 6 0 2.280730 6.932618 7.358753 23 6 0 1.075170 5.487439 8.887489 24 6 0 1.326172 6.745635 9.353971 25 6 0 0.940861 7.293143 10.667814 26 6 0 0.253310 6.519251 11.609329 27 6 0 -0.101889 7.047251 12.837595 28 6 0 0.228739 8.370359 13.146697 29 6 0 0.915583 9.153445 12.215250 30 6 0 1.265731 8.614934 10.988991 31 6 0 -0.136828 8.921796 14.418803 32 1 0 4.443839 5.496637 0.488063 33 1 0 5.924497 8.890476 2.396130 34 1 0 0.834949 6.468713 4.676342 35 1 0 -0.580629 10.403690 4.459015 36 1 0 3.635136 8.426746 6.690374 37 1 0 0.561154 4.674044 9.376905 38 1 0 -0.010068 5.491739 11.387264 39 1 0 -0.634319 6.439792 13.560095 40 1 0 1.171617 10.178944 12.455179 41 1 0 1.797617 9.215096 10.261806 42 1 0 5.269808 8.266287 4.808504 43 1 0 5.592495 6.534160 5.027370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234595 0.000000 3 F 5.958496 5.286289 0.000000 4 O 2.845351 4.930347 4.201398 0.000000 5 H 3.743398 5.140078 4.309618 0.981468 0.000000 6 N 7.595541 7.061956 4.055008 4.795465 4.072868 7 N 5.583908 6.078048 4.038527 2.739024 1.908998 8 N 5.634133 6.216712 2.974368 2.937740 2.483911 9 N 2.562963 5.665198 5.345220 4.203075 5.167629 10 N 9.353294 11.791120 12.279768 11.748214 12.726172 11 C 6.835326 6.596763 4.508012 4.001013 3.130702 12 C 6.901055 6.806188 3.008506 4.230466 3.725778 13 C 4.673590 6.143677 2.759341 2.414721 2.476156 14 C 3.357542 4.912390 2.961614 1.379591 1.914326 15 C 3.715667 3.693952 2.418644 2.485166 2.960469 16 C 3.612083 2.337291 3.600070 2.810495 3.196735 17 C 4.727864 1.344099 3.985870 4.130510 4.408080 18 C 5.654171 2.403186 3.559652 5.047412 5.352870 19 C 5.840708 3.578559 2.340826 4.853864 5.128362 20 C 5.127888 4.059020 1.353880 3.791730 4.068712 21 C 2.869855 4.871159 3.251100 2.401357 3.216100 22 C 1.743990 5.043040 4.676839 2.908474 3.875466 23 C 1.715247 6.067855 7.070929 4.513703 5.440517 24 C 2.543584 6.207164 6.667893 4.945353 5.920049 25 C 3.989724 7.227525 7.717037 6.399714 7.376919 26 C 4.706886 8.078114 9.050453 7.371814 8.335438 27 C 6.080711 9.165333 10.091716 8.702254 9.672426 28 C 6.768574 9.488154 9.982083 9.169484 10.147706 29 C 6.299525 8.782538 8.796631 8.416835 9.385614 30 C 4.984011 7.642144 7.586392 7.033251 8.001462 31 C 8.198318 10.746182 11.237641 10.595645 11.573769 32 H 7.349755 6.895349 5.482516 4.583096 3.631662 33 H 7.407212 7.257010 2.729058 4.921779 4.570615 34 H 3.018198 2.587544 4.477517 2.442041 2.841379 35 H 6.293301 2.667597 4.490995 6.025424 6.378025 36 H 3.734814 5.615819 3.049893 3.327895 4.061970 37 H 2.445129 6.680527 8.106834 5.281970 6.153428 38 H 4.432858 8.064027 9.387676 7.233575 8.164914 39 H 6.777190 9.909905 11.104497 9.497161 10.454772 40 H 7.123239 9.274023 8.937806 9.029037 9.979987 41 H 4.917424 7.245491 6.664647 6.578775 7.519673 42 H 5.271271 6.495202 2.225574 3.351895 3.511744 43 H 4.669693 6.972011 3.800553 2.603240 2.692529 6 7 8 9 10 6 N 0.000000 7 N 2.247846 0.000000 8 N 2.184590 1.355023 0.000000 9 N 8.201660 6.631423 6.149759 0.000000 10 N 15.703774 14.236828 13.663455 7.611627 0.000000 11 C 1.353517 1.319167 2.091444 7.833922 15.435244 12 C 1.320799 2.198009 1.339971 7.203587 14.605115 13 C 3.609055 2.433168 1.453566 4.889106 12.317381 14 C 4.483905 2.892172 2.443019 3.775252 11.368148 15 C 4.971082 3.803229 3.318043 3.608699 10.979063 16 C 5.595711 4.301689 4.237493 4.032454 11.141405 17 C 6.188677 5.257674 5.168523 4.840293 11.398780 18 C 6.461136 5.924821 5.537835 5.119955 11.272483 19 C 5.709961 5.415832 4.763848 5.067933 11.465444 20 C 4.812832 4.326384 3.558918 4.528947 11.473779 21 C 5.797500 4.356949 3.771498 2.408889 9.944692 22 C 7.093211 5.403188 5.045437 1.298976 8.870312 23 C 9.187374 7.245960 7.168666 2.302881 7.767254 24 C 9.312580 7.570008 7.251466 1.377568 6.860778 25 C 10.644335 8.983049 8.578331 2.458343 5.386330 26 C 11.819913 10.043768 9.750490 3.742931 4.826512 27 C 13.055270 11.343744 10.981965 4.878183 3.505838 28 C 13.237173 11.694023 11.181558 5.072068 2.591269 29 C 12.207191 10.805673 10.183603 4.219299 3.506760 30 C 10.879738 9.433888 8.845300 2.835125 4.828022 31 C 14.596672 13.098701 12.549408 6.472228 1.157402 32 H 2.150056 2.100037 3.132802 8.592942 16.201310 33 H 2.148519 3.227036 2.129290 7.348276 14.523195 34 H 5.900872 4.283880 4.497039 4.116745 11.224253 35 H 7.498398 7.007382 6.620396 5.564458 11.036656 36 H 6.053452 4.900904 4.048601 2.563372 9.699527 37 H 10.039789 8.015492 8.055065 3.345833 7.735465 38 H 11.858806 9.958855 9.807669 4.102789 5.627079 39 H 13.963051 12.181267 11.888679 5.843227 3.487551 40 H 12.527353 11.279529 10.552011 4.848001 3.489232 41 H 10.105112 8.806818 8.111047 2.455911 5.645097 42 H 3.933809 3.308818 2.068161 4.953000 12.119038 43 H 4.151260 2.777290 2.083058 5.069443 12.363590 11 12 13 14 15 11 C 0.000000 12 C 2.092194 0.000000 13 C 3.481781 2.539146 0.000000 14 C 4.072340 3.612263 1.516181 0.000000 15 C 4.728986 4.147465 2.693476 1.564604 0.000000 16 C 5.128722 5.061716 3.899325 2.590036 1.480202 17 C 5.859813 5.751944 4.987317 3.820590 2.451460 18 C 6.429647 5.890161 5.302984 4.367074 2.817372 19 C 5.896739 4.974752 4.499925 3.878079 2.432915 20 C 4.954880 3.927226 3.173988 2.670630 1.470329 21 C 5.504802 4.803849 2.594551 1.468691 1.579004 22 C 6.625057 6.179178 3.870356 2.617946 2.687739 23 C 8.502060 8.398441 6.064359 4.790260 4.901977 24 C 8.810222 8.384724 6.022279 4.833919 4.744005 25 C 10.213152 9.657228 7.297456 6.185317 5.977515 26 C 11.293657 10.883739 8.494780 7.339730 7.187780 27 C 12.586665 12.074066 9.691814 8.585294 8.361790 28 C 12.905837 12.177941 9.853828 8.844151 8.514026 29 C 11.980777 11.102971 8.849877 7.920185 7.527336 30 C 10.616613 9.799980 7.524105 6.552370 6.201325 31 C 14.302703 13.513430 11.209882 10.236609 9.869991 32 H 1.080558 3.136397 4.464449 4.893993 5.510601 33 H 3.150223 1.079874 2.880674 4.053942 4.431131 34 H 5.197119 5.480948 4.174470 2.767142 2.219658 35 H 7.490106 6.939145 6.342653 5.371272 3.809839 36 H 5.979195 4.909078 2.751992 2.176828 2.208759 37 H 9.266447 9.315654 7.002666 5.729707 5.880970 38 H 11.218079 11.004247 8.614113 7.404878 7.356853 39 H 13.434290 13.015133 10.615802 9.482713 9.295012 40 H 12.411971 11.377165 9.218685 8.392537 7.928434 41 H 9.945473 8.984405 6.793434 5.917832 5.503932 42 H 4.148002 2.668052 1.085291 2.174100 2.902374 43 H 3.892281 3.181471 1.092836 2.117615 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343950 0.000000 18 C 2.412189 1.447801 0.000000 19 C 2.766298 2.373872 1.347052 0.000000 20 C 2.437582 2.725647 2.347885 1.331655 0.000000 21 C 2.639682 3.739518 4.074947 3.652115 2.647954 22 C 3.120766 4.175553 4.701433 4.624038 3.882099 23 C 4.785560 5.663653 6.406506 6.685831 6.159131 24 C 4.868179 5.629311 6.071552 6.229815 5.779780 25 C 6.116065 6.703868 6.959605 7.137256 6.835664 26 C 7.166906 7.728093 8.093890 8.394743 8.127370 27 C 8.372622 8.832762 9.065663 9.361693 9.184381 28 C 8.669463 9.043944 9.054530 9.244703 9.139933 29 C 7.830829 8.192951 8.061923 8.124810 8.018882 30 C 6.527905 6.990546 6.956191 6.995295 6.788774 31 C 10.029792 10.332913 10.260105 10.452368 10.416237 32 H 5.678958 6.343329 7.039200 6.656052 5.813207 33 H 5.513202 6.108139 5.996222 4.905814 3.913892 34 H 1.081342 2.107693 3.395649 3.847412 3.427105 35 H 3.306110 2.184654 1.088483 2.159585 3.324220 36 H 3.478790 4.393334 4.393478 3.716293 2.719983 37 H 5.619809 6.447361 7.277660 7.658511 7.171685 38 H 7.203149 7.825897 8.373754 8.753954 8.435818 39 H 9.221480 9.674590 9.978321 10.340741 10.172221 40 H 8.333695 8.617315 8.309383 8.278501 8.238915 41 H 5.998398 6.449548 6.272074 6.163037 5.941018 42 H 4.301870 5.233573 5.253086 4.243003 2.943957 43 H 4.682499 5.873571 6.284447 5.530136 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889979 2.424655 0.000000 24 C 3.615270 2.219693 1.365162 0.000000 25 C 4.863682 3.588191 2.539324 1.474589 0.000000 26 C 6.102577 4.727442 3.024650 2.507773 1.399317 27 C 7.282587 5.975594 4.407019 3.777031 2.419863 28 C 7.446531 6.306985 5.212344 4.269526 2.795062 29 C 6.476999 5.511920 4.953692 3.762053 2.419901 30 C 5.118595 4.127837 3.772777 2.484194 1.398509 31 C 8.822202 7.723064 6.622627 5.703382 4.228929 32 H 6.336527 7.344894 9.049772 9.480726 10.914469 33 H 5.013476 6.460486 8.788309 8.611416 9.788200 34 H 2.957255 3.082340 4.330631 4.711497 6.048855 35 H 4.911968 5.352027 6.820747 6.401395 7.109123 36 H 1.084771 2.124515 4.474401 3.905406 4.936011 37 H 4.931796 3.482963 1.079514 2.208454 2.944538 38 H 6.307113 4.853122 2.725186 2.737165 2.160308 39 H 8.228434 6.870009 5.065824 4.650649 3.402159 40 H 6.930402 6.143478 5.894738 4.629145 3.402318 41 H 4.455434 3.724355 4.038082 2.672949 2.143076 42 H 2.760570 4.149341 6.477276 6.206925 7.349715 43 H 3.055407 4.069632 6.033437 6.079943 7.350399 26 27 28 29 30 26 C 0.000000 27 C 1.383324 0.000000 28 C 2.406388 1.398382 0.000000 29 C 2.782935 2.420458 1.397345 0.000000 30 C 2.408673 2.783047 2.406422 1.384308 0.000000 31 C 3.717200 2.452623 1.433867 2.452933 3.718192 32 H 11.928489 13.250622 13.647944 12.780757 11.405859 33 H 11.075564 12.195860 12.177310 11.026036 9.778408 34 H 6.957526 8.235194 8.702337 8.003088 6.681420 35 H 8.179934 9.038555 8.959092 7.997559 7.017783 36 H 6.266690 7.325072 7.300057 6.200670 4.911985 37 H 2.912606 4.248306 5.290045 5.314777 4.315769 38 H 1.083725 2.128733 3.382171 3.866585 3.397150 39 H 2.144687 1.083741 2.154728 3.402163 3.866783 40 H 3.866795 3.402287 2.153647 1.083867 2.145855 41 H 3.386486 3.865535 3.390805 2.144231 1.082540 42 H 8.629520 9.736913 9.744161 8.637489 7.372422 43 H 8.475217 9.679301 9.902776 8.966592 7.654503 31 32 33 34 35 31 C 0.000000 32 H 15.059208 0.000000 33 H 13.464223 4.165479 0.000000 34 H 10.093439 5.613439 6.080116 0.000000 35 H 10.079204 8.068017 6.990134 4.187498 0.000000 36 H 8.614024 6.907112 4.888430 3.966266 5.163327 37 H 6.629578 9.734650 9.760890 5.038958 7.636632 38 H 4.579474 11.774120 11.296502 6.834107 8.511959 39 H 2.673054 14.055435 13.177937 9.004480 9.926985 40 H 2.673625 13.260592 11.199754 8.624933 8.188988 41 H 4.594424 10.786820 8.888497 6.298155 6.382883 42 H 11.046233 5.198018 2.576388 4.787141 6.238449 43 H 11.257218 4.795954 3.547657 4.770927 7.307786 36 37 38 39 40 36 H 0.000000 37 H 5.545231 0.000000 38 H 6.630426 2.244207 0.000000 39 H 8.328823 4.695327 2.451466 0.000000 40 H 6.509386 6.336588 4.950425 4.296917 0.000000 41 H 4.093055 4.788845 4.289261 4.949276 2.476240 42 H 2.497866 7.479701 8.880050 10.713783 8.883978 43 H 3.190410 6.906003 8.539532 10.563593 9.380882 41 42 43 41 H 0.000000 42 H 6.534130 0.000000 43 H 6.999131 1.775469 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196596 0.0637305 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0130720957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000178 -0.000136 0.000089 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3314 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3314 319. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001524 -0.000000981 -0.000000253 2 9 0.000000282 0.000001529 -0.000000428 3 9 0.000001397 -0.000000093 0.000000616 4 8 0.000000115 -0.000000354 -0.000002086 5 1 -0.000000801 0.000000153 0.000001180 6 7 0.000001567 0.000000475 -0.000001243 7 7 0.000000218 0.000000367 -0.000000211 8 7 0.000000625 -0.000000344 0.000000029 9 7 -0.000000478 -0.000000242 0.000000367 10 7 -0.000000163 -0.000001029 -0.000001344 11 6 -0.000000612 -0.000001503 0.000001731 12 6 0.000000313 -0.000001383 0.000001770 13 6 -0.000000528 -0.000000606 -0.000000055 14 6 -0.000000903 -0.000000432 0.000000473 15 6 0.000001415 0.000000397 -0.000000773 16 6 -0.000000328 0.000001874 -0.000000101 17 6 0.000001189 0.000000900 -0.000000177 18 6 0.000001844 0.000001183 0.000000443 19 6 0.000001701 0.000002091 -0.000000193 20 6 0.000000388 -0.000000662 0.000000754 21 6 0.000000798 -0.000000537 0.000000802 22 6 -0.000000313 -0.000000141 -0.000000032 23 6 -0.000000459 0.000001078 -0.000001499 24 6 -0.000000838 0.000000232 0.000000136 25 6 -0.000000422 0.000000511 -0.000000177 26 6 -0.000000662 0.000000242 -0.000001786 27 6 -0.000001322 0.000000919 0.000000806 28 6 -0.000000895 -0.000001005 0.000000055 29 6 -0.000000155 0.000000621 0.000000867 30 6 -0.000000420 -0.000002262 -0.000000648 31 6 -0.000000779 0.000000630 0.000001066 32 1 0.000000087 0.000000124 -0.000000285 33 1 0.000001155 -0.000000712 0.000001109 34 1 -0.000000153 0.000000685 -0.000000653 35 1 0.000001746 0.000001568 0.000000125 36 1 0.000000244 -0.000000329 0.000000507 37 1 -0.000001644 0.000000178 -0.000000822 38 1 -0.000001551 0.000000136 -0.000000635 39 1 -0.000001368 0.000000217 -0.000000638 40 1 0.000000178 -0.000000801 0.000000300 41 1 0.000000299 -0.000000280 -0.000000033 42 1 0.000000451 -0.000000916 0.000000705 43 1 0.000000305 -0.000001499 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001479 RMS 0.000000345 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 2.36D-11 DEPred=-1.33D-10 R=-1.77D-01 Trust test=-1.77D-01 RLast= 4.89D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00101 0.00241 0.00315 0.00744 0.01076 Eigenvalues --- 0.01288 0.01458 0.01523 0.01656 0.01805 Eigenvalues --- 0.01863 0.01892 0.01969 0.02087 0.02097 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02210 Eigenvalues --- 0.02218 0.02232 0.02236 0.02245 0.02383 Eigenvalues --- 0.02426 0.02456 0.02534 0.02578 0.02605 Eigenvalues --- 0.02813 0.03752 0.04064 0.05303 0.05461 Eigenvalues --- 0.05667 0.05709 0.05951 0.06559 0.07350 Eigenvalues --- 0.08425 0.08516 0.09172 0.10164 0.12554 Eigenvalues --- 0.13041 0.14457 0.15844 0.15921 0.15971 Eigenvalues --- 0.15993 0.16001 0.16003 0.16012 0.16151 Eigenvalues --- 0.16689 0.17823 0.19214 0.20208 0.21122 Eigenvalues --- 0.22048 0.22621 0.22810 0.22925 0.23842 Eigenvalues --- 0.24006 0.24117 0.24400 0.24504 0.24999 Eigenvalues --- 0.25150 0.25690 0.25926 0.26725 0.28353 Eigenvalues --- 0.29329 0.29996 0.30964 0.31880 0.32567 Eigenvalues --- 0.33271 0.33991 0.34390 0.34999 0.35116 Eigenvalues --- 0.35237 0.35324 0.35411 0.35415 0.35475 Eigenvalues --- 0.35539 0.35607 0.35758 0.35825 0.35969 Eigenvalues --- 0.36057 0.36313 0.36757 0.40340 0.42259 Eigenvalues --- 0.42760 0.43747 0.44488 0.46020 0.46506 Eigenvalues --- 0.46925 0.47893 0.48378 0.49409 0.50010 Eigenvalues --- 0.50901 0.51453 0.52251 0.52653 0.53545 Eigenvalues --- 0.55972 0.56500 0.57663 0.59076 0.61400 Eigenvalues --- 0.65038 0.66970 1.29078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.59679217D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63947 0.36053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60323 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00001 0.00000 0.00001 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64433 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61410 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04570 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21164 0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87455 0.00000 0.00000 0.00000 0.00000 1.87455 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A69 2.09576 0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10871 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 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0.00000 0.00001 3.05221 D55 -2.50199 -0.00000 -0.00001 -0.00000 -0.00001 -2.50200 D56 0.50084 0.00000 -0.00000 0.00000 -0.00000 0.50084 D57 1.21319 -0.00000 -0.00001 0.00000 -0.00001 1.21319 D58 -2.06716 0.00000 -0.00000 0.00000 0.00000 -2.06716 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56305 0.00000 0.00000 0.00000 0.00001 -2.56304 D61 2.31512 -0.00000 -0.00000 -0.00000 -0.00001 2.31512 D62 -0.03896 -0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92452 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48201 -0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49018 0.00000 -0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 -0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26245 D72 2.68275 -0.00000 0.00000 0.00000 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0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00001 -0.00000 -0.00001 3.14038 D100 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.642989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714786 5.283744 7.309050 2 9 0 -1.130368 7.886283 3.768871 3 9 0 3.826256 9.716513 3.933269 4 8 0 3.137650 5.680852 4.877215 5 1 0 3.380822 5.430050 3.960022 6 7 0 5.335970 7.391616 0.973739 7 7 0 4.510257 5.992809 2.527557 8 7 0 5.002908 7.110395 3.114398 9 7 0 2.012569 7.549087 8.470229 10 7 0 -0.431766 9.366574 15.445817 11 6 0 4.730252 6.212094 1.245482 12 6 0 5.485312 7.930081 2.170512 13 6 0 4.930809 7.266228 4.557787 14 6 0 3.525319 6.992681 5.056358 15 6 0 2.377712 8.046679 4.914696 16 6 0 1.039998 7.523713 4.556892 17 6 0 0.084626 8.353336 4.103917 18 6 0 0.277532 9.784771 4.203468 19 6 0 1.553409 10.216478 4.185592 20 6 0 2.587009 9.398802 4.376347 21 6 0 3.030328 7.621064 6.288091 22 6 0 2.280723 6.932607 7.358750 23 6 0 1.075145 5.487439 8.887479 24 6 0 1.326165 6.745630 9.353969 25 6 0 0.940859 7.293138 10.667813 26 6 0 0.253381 6.519223 11.609363 27 6 0 -0.101818 7.047228 12.837627 28 6 0 0.228736 8.370362 13.146693 29 6 0 0.915510 9.153470 12.215212 30 6 0 1.265659 8.614954 10.988955 31 6 0 -0.136832 8.921804 14.418797 32 1 0 4.443840 5.496633 0.488058 33 1 0 5.924480 8.890473 2.396140 34 1 0 0.834945 6.468729 4.676318 35 1 0 -0.580595 10.403722 4.459034 36 1 0 3.635140 8.426728 6.690380 37 1 0 0.561112 4.674051 9.376889 38 1 0 -0.009933 5.491689 11.387329 39 1 0 -0.634189 6.439751 13.560155 40 1 0 1.171488 10.178989 12.455113 41 1 0 1.797490 9.215133 10.261744 42 1 0 5.269816 8.266262 4.808513 43 1 0 5.592490 6.534131 5.027363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234594 0.000000 3 F 5.958494 5.286293 0.000000 4 O 2.845358 4.930348 4.201401 0.000000 5 H 3.743404 5.140084 4.309628 0.981466 0.000000 6 N 7.595543 7.061940 4.055022 4.795461 4.072865 7 N 5.583915 6.078055 4.038547 2.739025 1.908999 8 N 5.634137 6.216704 2.974376 2.937737 2.483908 9 N 2.562965 5.665202 5.345203 4.203077 5.167629 10 N 9.353297 11.791114 12.279738 11.748218 12.726175 11 C 6.835329 6.596762 4.508034 4.001010 3.130700 12 C 6.901054 6.806166 3.008508 4.230460 3.725772 13 C 4.673596 6.143674 2.759340 2.414720 2.476153 14 C 3.357546 4.912390 2.961614 1.379592 1.914326 15 C 3.715671 3.693950 2.418642 2.485165 2.960469 16 C 3.612087 2.337290 3.600071 2.810495 3.196738 17 C 4.727864 1.344100 3.985872 4.130511 4.408086 18 C 5.654165 2.403188 3.559651 5.047411 5.352875 19 C 5.840710 3.578564 2.340826 4.853870 5.128373 20 C 5.127887 4.059019 1.353881 3.791731 4.068717 21 C 2.869856 4.871160 3.251091 2.401357 3.216099 22 C 1.743990 5.043042 4.676829 2.908476 3.875467 23 C 1.715246 6.067857 7.070918 4.513708 5.440521 24 C 2.543585 6.207170 6.667878 4.945357 5.920053 25 C 3.989726 7.227530 7.717016 6.399717 7.376921 26 C 4.706888 8.078175 9.050443 7.371817 8.335442 27 C 6.080714 9.165384 10.091702 8.702258 9.672431 28 C 6.768576 9.488152 9.982057 9.169488 10.147709 29 C 6.299527 8.782485 8.796593 8.416840 9.385616 30 C 4.984011 7.642088 7.586355 7.033254 8.001463 31 C 8.198321 10.746177 11.237612 10.595649 11.573772 32 H 7.349761 6.895358 5.482543 4.583095 3.631663 33 H 7.407206 7.256974 2.729039 4.921770 4.570607 34 H 3.018210 2.587542 4.477518 2.442040 2.841377 35 H 6.293293 2.667597 4.490994 6.025423 6.378029 36 H 3.734817 5.615814 3.049874 3.327897 4.061971 37 H 2.445127 6.680524 8.106824 5.281975 6.153434 38 H 4.432861 8.064140 9.387678 7.233578 8.164919 39 H 6.777193 9.909989 11.104489 9.497165 10.454776 40 H 7.123240 9.273933 8.937757 9.029040 9.979987 41 H 4.917424 7.245384 6.664598 6.578778 7.519673 42 H 5.271274 6.495198 2.225566 3.351894 3.511742 43 H 4.669705 6.972011 3.800550 2.603242 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201655 6.631425 6.149756 0.000000 10 N 15.703767 14.236830 13.663452 7.611627 0.000000 11 C 1.353518 1.319167 2.091443 7.833921 15.435242 12 C 1.320800 2.198008 1.339970 7.203578 14.605104 13 C 3.609055 2.433166 1.453566 4.889104 12.317381 14 C 4.483903 2.892175 2.443017 3.775250 11.368147 15 C 4.971071 3.803230 3.318034 3.608703 10.979062 16 C 5.595695 4.301692 4.237484 4.032461 11.141406 17 C 6.188662 5.257681 5.168515 4.840295 11.398772 18 C 6.461125 5.924830 5.537828 5.119949 11.272462 19 C 5.709957 5.415848 4.763848 5.067930 11.465423 20 C 4.812829 4.326396 3.558917 4.528940 11.473762 21 C 5.797497 4.356951 3.771496 2.408887 9.944689 22 C 7.093208 5.403191 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168666 2.302879 7.767256 24 C 9.312577 7.570012 7.251464 1.377567 6.860779 25 C 10.644330 8.983052 8.578328 2.458343 5.386331 26 C 11.819910 10.043769 9.750482 3.742930 4.826512 27 C 13.055267 11.343746 10.981958 4.878183 3.505836 28 C 13.237167 11.694025 11.181555 5.072068 2.591268 29 C 12.207183 10.805677 10.183604 4.219299 3.506761 30 C 10.879730 9.433891 8.845302 2.835124 4.828023 31 C 14.596665 13.098703 12.549405 6.472228 1.157401 32 H 2.150056 2.100037 3.132801 8.592944 16.201312 33 H 2.148521 3.227035 2.129288 7.348259 14.523175 34 H 5.900851 4.283876 4.497026 4.116762 11.224267 35 H 7.498387 7.007391 6.620389 5.564452 11.036631 36 H 6.053451 4.900907 4.048601 2.563367 9.699521 37 H 10.039789 8.015498 8.055067 3.345832 7.735468 38 H 11.858805 9.958855 9.807659 4.102789 5.627077 39 H 13.963048 12.181268 11.888669 5.843227 3.487548 40 H 12.527343 11.279532 10.552014 4.848000 3.489234 41 H 10.105102 8.806823 8.111053 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.952995 12.119033 43 H 4.151259 2.777281 2.083056 5.069447 12.363599 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072340 3.612257 1.516180 0.000000 15 C 4.728983 4.147447 2.693472 1.564603 0.000000 16 C 5.128718 5.061695 3.899321 2.590035 1.480201 17 C 5.859813 5.751922 4.987314 3.820589 2.451458 18 C 6.429651 5.890141 5.302979 4.367072 2.817369 19 C 5.896750 4.974737 4.499926 3.878084 2.432919 20 C 4.954888 3.927214 3.173987 2.670630 1.470328 21 C 5.504802 4.803842 2.594550 1.468690 1.579009 22 C 6.625057 6.179172 3.870356 2.617946 2.687743 23 C 8.502062 8.398436 6.064361 4.790261 4.901978 24 C 8.810223 8.384717 6.022279 4.833919 4.744009 25 C 10.213152 9.657219 7.297455 6.185316 5.977518 26 C 11.293658 10.883727 8.494767 7.339728 7.187799 27 C 12.586667 12.074055 9.691803 8.585293 8.361807 28 C 12.905836 12.177930 9.853827 8.844150 8.514026 29 C 11.980774 11.102962 8.849886 7.920184 7.527321 30 C 10.616610 9.799972 7.524115 6.552369 6.201307 31 C 14.302701 13.513419 11.209881 10.236607 9.869990 32 H 1.080558 3.136397 4.464448 4.893996 5.510602 33 H 3.150224 1.079874 2.880672 4.053930 4.431104 34 H 5.197106 5.480924 4.174465 2.767141 2.219657 35 H 7.490111 6.939125 6.342649 5.371269 3.809838 36 H 5.979197 4.909074 2.751995 2.176829 2.208759 37 H 9.266449 9.315651 7.002670 5.729708 5.880971 38 H 11.218084 11.004235 8.614092 7.404876 7.356888 39 H 13.434293 13.015120 10.615785 9.482711 9.295037 40 H 12.411966 11.377156 9.218700 8.392536 7.928405 41 H 9.945467 8.984399 6.793456 5.917832 5.503895 42 H 4.148003 2.668053 1.085291 2.174098 2.902371 43 H 3.892273 3.181472 1.092836 2.117617 3.554616 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639686 3.739519 4.074944 3.652117 2.647952 22 C 3.120772 4.175555 4.701427 4.624038 3.882095 23 C 4.785565 5.663653 6.406497 6.685827 6.159124 24 C 4.868188 5.629315 6.071546 6.229811 5.779773 25 C 6.116073 6.703871 6.959597 7.137249 6.835655 26 C 7.166946 7.728141 8.093927 8.394768 8.127380 27 C 8.372656 8.832801 9.065691 9.361712 9.184387 28 C 8.669467 9.043941 9.054513 9.244687 9.139919 29 C 7.830803 8.192905 8.061861 8.124759 8.018847 30 C 6.527876 6.990495 6.956127 6.995243 6.788738 31 C 10.029794 10.332906 10.260085 10.452348 10.416220 32 H 5.678960 6.343338 7.039213 6.656070 5.813221 33 H 5.513170 6.108103 5.996185 4.905781 3.913864 34 H 1.081342 2.107693 3.395649 3.847418 3.427104 35 H 3.306109 2.184653 1.088483 2.159585 3.324217 36 H 3.478789 4.393328 4.393466 3.716285 2.719974 37 H 5.619811 6.447357 7.277648 7.658506 7.171677 38 H 7.203218 7.825986 8.373831 8.754010 8.435847 39 H 9.221530 9.674654 9.978376 10.340778 10.172238 40 H 8.333648 8.617236 8.309285 8.278421 8.238863 41 H 5.998336 6.449452 6.271959 6.162945 5.940958 42 H 4.301866 5.233568 5.253080 4.243000 2.943955 43 H 4.682499 5.873571 6.284445 5.530139 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477224 0.000000 23 C 3.889976 2.424653 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539324 1.474589 0.000000 26 C 6.102574 4.727442 3.024653 2.507773 1.399316 27 C 7.282585 5.975595 4.407023 3.777032 2.419864 28 C 7.446528 6.306986 5.212346 4.269527 2.795063 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127836 3.772776 2.484192 1.398508 31 C 8.822199 7.723065 6.622629 5.703383 4.228930 32 H 6.336530 7.344897 9.049777 9.480731 10.914472 33 H 5.013462 6.460473 8.788298 8.611401 9.788183 34 H 2.957261 3.082353 4.330647 4.711516 6.048874 35 H 4.911965 5.352022 6.820736 6.401388 7.109113 36 H 1.084771 2.124515 4.474398 3.905402 4.936005 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307111 4.853122 2.725190 2.737166 2.160307 39 H 8.228432 6.870010 5.065828 4.650650 3.402159 40 H 6.930399 6.143477 5.894738 4.629145 3.402318 41 H 4.455430 3.724354 4.038080 2.672948 2.143076 42 H 2.760568 4.149340 6.477274 6.206921 7.349710 43 H 3.055411 4.069637 6.033445 6.079948 7.350403 26 27 28 29 30 26 C 0.000000 27 C 1.383325 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783047 2.406423 1.384309 0.000000 31 C 3.717200 2.452623 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647947 12.780755 11.405857 33 H 11.075543 12.195838 12.177291 11.026020 9.778394 34 H 6.957577 8.235239 8.702353 8.003078 6.681405 35 H 8.179979 9.038590 8.959074 7.997485 7.017707 36 H 6.266678 7.325061 7.300051 6.200670 4.911986 37 H 2.912610 4.248312 5.290048 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145855 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629503 9.736897 9.744156 8.637495 7.372429 43 H 8.475200 9.679289 9.902783 8.966619 7.654532 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464203 4.165480 0.000000 34 H 10.093454 5.613431 6.080084 0.000000 35 H 10.079181 8.068030 6.990097 4.187498 0.000000 36 H 8.614017 6.907116 4.888419 3.966270 5.163316 37 H 6.629582 9.734656 9.760880 5.038970 7.636617 38 H 4.579474 11.774134 11.296481 6.834186 8.512050 39 H 2.673054 14.055446 13.177913 9.004540 9.927051 40 H 2.673625 13.260586 11.199739 8.624903 8.188870 41 H 4.594424 10.786813 8.888486 6.298112 6.382749 42 H 11.046227 5.198020 2.576387 4.787137 6.238444 43 H 11.257226 4.795945 3.547662 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545229 0.000000 38 H 6.630410 2.244213 0.000000 39 H 8.328808 4.695333 2.451466 0.000000 40 H 6.509389 6.336589 4.950424 4.296916 0.000000 41 H 4.093065 4.788844 4.289260 4.949275 2.476240 42 H 2.497867 7.479701 8.880024 10.713760 8.883992 43 H 3.190418 6.906014 8.539496 10.563568 9.380923 41 42 43 41 H 0.000000 42 H 6.534151 0.000000 43 H 6.999181 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196594 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133143271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000066 0.000049 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001149 -0.000000137 -0.000000374 2 9 0.000000571 0.000001943 -0.000000437 3 9 0.000001421 -0.000000156 0.000000527 4 8 -0.000000355 0.000000134 -0.000000563 5 1 -0.000000519 -0.000000132 0.000000051 6 7 0.000001000 -0.000000147 0.000000101 7 7 0.000000070 -0.000000054 -0.000000053 8 7 0.000000486 -0.000000505 0.000000343 9 7 -0.000000351 -0.000000217 -0.000000047 10 7 -0.000000368 -0.000000553 -0.000000528 11 6 -0.000000029 -0.000000601 0.000000526 12 6 0.000000695 -0.000000824 0.000000792 13 6 0.000000046 -0.000000651 0.000000226 14 6 -0.000000599 -0.000000902 0.000000135 15 6 0.000001093 0.000000652 0.000000156 16 6 -0.000000016 0.000001135 -0.000000170 17 6 0.000000854 0.000000935 -0.000000098 18 6 0.000001557 0.000001612 0.000000040 19 6 0.000001515 0.000000763 0.000000313 20 6 0.000000856 0.000000066 0.000000443 21 6 0.000000388 -0.000000169 -0.000000024 22 6 -0.000000440 -0.000000073 0.000000026 23 6 -0.000000972 0.000000342 -0.000000738 24 6 -0.000000840 -0.000000039 -0.000000123 25 6 -0.000000632 0.000000029 -0.000000239 26 6 -0.000001008 0.000000104 -0.000000770 27 6 -0.000001146 0.000000245 -0.000000133 28 6 -0.000000672 -0.000000392 -0.000000068 29 6 -0.000000118 -0.000000161 0.000000265 30 6 -0.000000233 -0.000000754 -0.000000121 31 6 -0.000000605 0.000000018 0.000000273 32 1 0.000000038 0.000000095 -0.000000097 33 1 0.000001224 -0.000000856 0.000000864 34 1 -0.000000143 0.000000889 -0.000000448 35 1 0.000001602 0.000001585 0.000000110 36 1 0.000000432 -0.000000599 0.000000490 37 1 -0.000001649 0.000000275 -0.000000728 38 1 -0.000001595 0.000000172 -0.000000677 39 1 -0.000001469 0.000000133 -0.000000618 40 1 0.000000295 -0.000000568 0.000000302 41 1 0.000000253 -0.000000382 0.000000160 42 1 0.000000567 -0.000000994 0.000000596 43 1 -0.000000055 -0.000001261 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000092 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= -1.27D-10 DEPred=-6.64D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.78D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00243 0.00312 0.00722 0.01072 Eigenvalues --- 0.01281 0.01458 0.01532 0.01658 0.01805 Eigenvalues --- 0.01864 0.01893 0.01967 0.02086 0.02099 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02211 Eigenvalues --- 0.02231 0.02237 0.02242 0.02255 0.02392 Eigenvalues --- 0.02426 0.02457 0.02535 0.02585 0.02605 Eigenvalues --- 0.02836 0.03747 0.04101 0.05320 0.05509 Eigenvalues --- 0.05694 0.05723 0.05979 0.06544 0.07382 Eigenvalues --- 0.08543 0.08630 0.09205 0.10117 0.12569 Eigenvalues --- 0.13072 0.14661 0.15834 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16010 0.16016 0.16130 Eigenvalues --- 0.16739 0.17769 0.19327 0.20129 0.21083 Eigenvalues --- 0.22043 0.22602 0.22814 0.22905 0.23865 Eigenvalues --- 0.23997 0.24189 0.24412 0.24522 0.25003 Eigenvalues --- 0.25147 0.25787 0.25943 0.26792 0.27986 Eigenvalues --- 0.29499 0.30022 0.30841 0.31801 0.32571 Eigenvalues --- 0.33269 0.34083 0.34467 0.34992 0.35121 Eigenvalues --- 0.35262 0.35331 0.35408 0.35418 0.35474 Eigenvalues --- 0.35517 0.35624 0.35700 0.35827 0.35881 Eigenvalues --- 0.35994 0.36163 0.36772 0.40368 0.42257 Eigenvalues --- 0.42758 0.43403 0.44833 0.46029 0.46582 Eigenvalues --- 0.46886 0.47798 0.48299 0.49334 0.50034 Eigenvalues --- 0.51048 0.51514 0.52277 0.52464 0.53122 Eigenvalues --- 0.55651 0.56329 0.56653 0.58752 0.61165 Eigenvalues --- 0.64999 0.67123 1.39073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.05443131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91742 0.08258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 -0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53970 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 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1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 -0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87455 0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 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0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 0.00000 0.00000 -0.00000 0.00000 3.13887 D5 -0.81199 0.00000 -0.00000 0.00000 0.00000 -0.81199 D6 1.73866 -0.00000 -0.00000 0.00000 0.00000 1.73866 D7 2.95990 0.00000 -0.00000 0.00000 0.00000 2.95990 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 -0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 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0.00126 D91 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.678854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714800 5.283739 7.309055 2 9 0 -1.130371 7.886289 3.768887 3 9 0 3.826256 9.716512 3.933262 4 8 0 3.137649 5.680852 4.877211 5 1 0 3.380821 5.430050 3.960018 6 7 0 5.335969 7.391614 0.973735 7 7 0 4.510255 5.992808 2.527554 8 7 0 5.002906 7.110394 3.114395 9 7 0 2.012570 7.549086 8.470227 10 7 0 -0.431778 9.366578 15.445810 11 6 0 4.730250 6.212092 1.245479 12 6 0 5.485311 7.930080 2.170508 13 6 0 4.930809 7.266228 4.557783 14 6 0 3.525320 6.992679 5.056356 15 6 0 2.377714 8.046680 4.914699 16 6 0 1.039998 7.523716 4.556899 17 6 0 0.084624 8.353341 4.103928 18 6 0 0.277533 9.784775 4.203479 19 6 0 1.553411 10.216479 4.185597 20 6 0 2.587010 9.398803 4.376348 21 6 0 3.030332 7.621063 6.288091 22 6 0 2.280728 6.932605 7.358751 23 6 0 1.075156 5.487435 8.887482 24 6 0 1.326169 6.745627 9.353969 25 6 0 0.940859 7.293137 10.667811 26 6 0 0.253379 6.519224 11.609360 27 6 0 -0.101822 7.047229 12.837624 28 6 0 0.228730 8.370364 13.146689 29 6 0 0.915505 9.153472 12.215208 30 6 0 1.265658 8.614953 10.988952 31 6 0 -0.136841 8.921807 14.418791 32 1 0 4.443837 5.496632 0.488055 33 1 0 5.924480 8.890471 2.396137 34 1 0 0.834944 6.468732 4.676325 35 1 0 -0.580592 10.403727 4.459049 36 1 0 3.635147 8.426724 6.690381 37 1 0 0.561127 4.674045 9.376894 38 1 0 -0.009934 5.491689 11.387328 39 1 0 -0.634195 6.439753 13.560151 40 1 0 1.171482 10.178990 12.455109 41 1 0 1.797490 9.215132 10.261742 42 1 0 5.269814 8.266262 4.808509 43 1 0 5.592491 6.534131 5.027359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234602 0.000000 3 F 5.958498 5.286292 0.000000 4 O 2.845358 4.930348 4.201401 0.000000 5 H 3.743405 5.140087 4.309626 0.981466 0.000000 6 N 7.595543 7.061950 4.055020 4.795460 4.072864 7 N 5.583914 6.078062 4.038544 2.739024 1.908998 8 N 5.634136 6.216709 2.974374 2.937737 2.483908 9 N 2.562965 5.665191 5.345207 4.203079 5.167631 10 N 9.353297 11.791091 12.279742 11.748220 12.726177 11 C 6.835330 6.596772 4.508031 4.001009 3.130698 12 C 6.901053 6.806172 3.008505 4.230459 3.725772 13 C 4.673593 6.143674 2.759339 2.414720 2.476153 14 C 3.357546 4.912390 2.961615 1.379591 1.914326 15 C 3.715674 3.693951 2.418642 2.485166 2.960471 16 C 3.612093 2.337290 3.600071 2.810496 3.196741 17 C 4.727871 1.344100 3.985871 4.130511 4.408089 18 C 5.654173 2.403188 3.559650 5.047412 5.352877 19 C 5.840716 3.578564 2.340826 4.853870 5.128373 20 C 5.127892 4.059019 1.353881 3.791731 4.068718 21 C 2.869856 4.871159 3.251095 2.401358 3.216100 22 C 1.743991 5.043038 4.676833 2.908477 3.875469 23 C 1.715246 6.067856 7.070922 4.513709 5.440522 24 C 2.543585 6.207160 6.667882 4.945359 5.920054 25 C 3.989726 7.227515 7.717021 6.399719 7.376923 26 C 4.706889 8.078159 9.050446 7.371819 8.335444 27 C 6.080715 9.165366 10.091706 8.702261 9.672433 28 C 6.768577 9.488132 9.982061 9.169491 10.147711 29 C 6.299528 8.782466 8.796597 8.416841 9.385617 30 C 4.984011 7.642071 7.586360 7.033256 8.001465 31 C 8.198321 10.746155 11.237616 10.595652 11.573774 32 H 7.349762 6.895369 5.482540 4.583094 3.631661 33 H 7.407205 7.256980 2.729037 4.921769 4.570606 34 H 3.018215 2.587542 4.477517 2.442040 2.841381 35 H 6.293301 2.667598 4.490994 6.025423 6.378031 36 H 3.734816 5.615813 3.049882 3.327898 4.061972 37 H 2.445127 6.680525 8.106828 5.281976 6.153435 38 H 4.432861 8.064126 9.387682 7.233580 8.164921 39 H 6.777193 9.909970 11.104492 9.497167 10.454779 40 H 7.123241 9.273913 8.937761 9.029042 9.979989 41 H 4.917423 7.245368 6.664603 6.578779 7.519674 42 H 5.271271 6.495196 2.225566 3.351894 3.511742 43 H 4.669700 6.972012 3.800550 2.603244 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631425 6.149757 0.000000 10 N 15.703769 14.236831 13.663454 7.611627 0.000000 11 C 1.353518 1.319166 2.091443 7.833922 15.435243 12 C 1.320800 2.198008 1.339970 7.203579 14.605106 13 C 3.609055 2.433165 1.453566 4.889105 12.317384 14 C 4.483904 2.892175 2.443017 3.775251 11.368148 15 C 4.971075 3.803233 3.318036 3.608699 10.979056 16 C 5.595702 4.301698 4.237487 4.032453 11.141393 17 C 6.188671 5.257687 5.168519 4.840286 11.398754 18 C 6.461133 5.924835 5.537831 5.119942 11.272445 19 C 5.709962 5.415850 4.763849 5.067925 11.465413 20 C 4.812832 4.326397 3.558918 4.528938 11.473758 21 C 5.797498 4.356951 3.771496 2.408888 9.944689 22 C 7.093209 5.403191 5.045436 1.298976 8.870312 23 C 9.187373 7.245964 7.168665 2.302879 7.767256 24 C 9.312578 7.570012 7.251465 1.377567 6.860779 25 C 10.644332 8.983052 8.578329 2.458343 5.386331 26 C 11.819911 10.043770 9.750484 3.742930 4.826512 27 C 13.055268 11.343747 10.981960 4.878183 3.505836 28 C 13.237169 11.694026 11.181557 5.072068 2.591268 29 C 12.207185 10.805677 10.183606 4.219299 3.506761 30 C 10.879732 9.433892 8.845303 2.835123 4.828024 31 C 14.596666 13.098704 12.549406 6.472228 1.157401 32 H 2.150057 2.100037 3.132801 8.592945 16.201313 33 H 2.148521 3.227035 2.129288 7.348261 14.523177 34 H 5.900857 4.283880 4.497029 4.116754 11.224255 35 H 7.498396 7.007396 6.620392 5.564442 11.036609 36 H 6.053453 4.900907 4.048601 2.563369 9.699523 37 H 10.039789 8.015498 8.055067 3.345832 7.735468 38 H 11.858807 9.958856 9.807660 4.102789 5.627077 39 H 13.963050 12.181269 11.888671 5.843227 3.487548 40 H 12.527344 11.279533 10.552016 4.848000 3.489234 41 H 10.105104 8.806823 8.111054 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.952996 12.119036 43 H 4.151259 2.777281 2.083056 5.069449 12.363604 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072340 3.612257 1.516181 0.000000 15 C 4.728987 4.147450 2.693472 1.564603 0.000000 16 C 5.128725 5.061700 3.899322 2.590035 1.480201 17 C 5.859822 5.751928 4.987314 3.820589 2.451459 18 C 6.429659 5.890146 5.302979 4.367072 2.817369 19 C 5.896755 4.974741 4.499925 3.878083 2.432919 20 C 4.954891 3.927216 3.173986 2.670630 1.470328 21 C 5.504803 4.803843 2.594549 1.468690 1.579008 22 C 6.625058 6.179173 3.870356 2.617946 2.687742 23 C 8.502062 8.398436 6.064360 4.790260 4.901979 24 C 8.810224 8.384718 6.022280 4.833919 4.744007 25 C 10.213153 9.657220 7.297456 6.185317 5.977514 26 C 11.293659 10.883729 8.494769 7.339729 7.187796 27 C 12.586668 12.074057 9.691806 8.585294 8.361802 28 C 12.905837 12.177932 9.853830 8.844151 8.514021 29 C 11.980774 11.102964 8.849888 7.920185 7.527315 30 C 10.616610 9.799974 7.524116 6.552369 6.201302 31 C 14.302702 13.513421 11.209884 10.236608 9.869985 32 H 1.080558 3.136397 4.464448 4.893996 5.510607 33 H 3.150224 1.079874 2.880671 4.053930 4.431105 34 H 5.197113 5.480928 4.174466 2.767140 2.219658 35 H 7.490119 6.939130 6.342648 5.371269 3.809838 36 H 5.979198 4.909075 2.751993 2.176829 2.208759 37 H 9.266449 9.315651 7.002668 5.729708 5.880972 38 H 11.218085 11.004237 8.614094 7.404876 7.356885 39 H 13.434294 13.015122 10.615788 9.482712 9.295033 40 H 12.411966 11.377158 9.218702 8.392537 7.928400 41 H 9.945468 8.984400 6.793457 5.917832 5.503890 42 H 4.148003 2.668053 1.085291 2.174098 2.902368 43 H 3.892273 3.181471 1.092836 2.117617 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639684 3.739518 4.074944 3.652118 2.647953 22 C 3.120769 4.175552 4.701426 4.624038 3.882096 23 C 4.785565 5.663653 6.406499 6.685829 6.159126 24 C 4.868182 5.629307 6.071541 6.229808 5.779773 25 C 6.116064 6.703859 6.959587 7.137243 6.835653 26 C 7.166937 7.728129 8.093917 8.394762 8.127378 27 C 8.372646 8.832787 9.065679 9.361704 9.184384 28 C 8.669455 9.043925 9.054499 9.244679 9.139915 29 C 7.830792 8.192889 8.061846 8.124750 8.018843 30 C 6.527865 6.990482 6.956114 6.995236 6.788735 31 C 10.029782 10.332889 10.260069 10.452338 10.416216 32 H 5.678969 6.343348 7.039222 6.656076 5.813223 33 H 5.513174 6.108108 5.996189 4.905784 3.913865 34 H 1.081342 2.107692 3.395649 3.847417 3.427104 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393468 3.716287 2.719977 37 H 5.619812 6.447359 7.277651 7.658509 7.171680 38 H 7.203211 7.825976 8.373823 8.754005 8.435846 39 H 9.221520 9.674640 9.978363 10.340770 10.172236 40 H 8.333636 8.617220 8.309269 8.278411 8.238858 41 H 5.998326 6.449439 6.271947 6.162938 5.940955 42 H 4.301864 5.233566 5.253077 4.242997 2.943952 43 H 4.682500 5.873572 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228930 32 H 6.336531 7.344897 9.049777 9.480732 10.914473 33 H 5.013462 6.460473 8.788297 8.611402 9.788184 34 H 2.957260 3.082349 4.330646 4.711510 6.048865 35 H 4.911964 5.352020 6.820737 6.401380 7.109100 36 H 1.084771 2.124515 4.474397 3.905402 4.936006 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725191 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760566 4.149339 6.477273 6.206922 7.349711 43 H 3.055409 4.069637 6.033443 6.079950 7.350406 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647947 12.780756 11.405858 33 H 11.075545 12.195840 12.177293 11.026022 9.778395 34 H 6.957567 8.235228 8.702342 8.003067 6.681395 35 H 8.179965 9.038573 8.959054 7.997465 7.017691 36 H 6.266679 7.325063 7.300052 6.200672 4.911988 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629504 9.736900 9.744158 8.637497 7.372431 43 H 8.475203 9.679293 9.902787 8.966622 7.654534 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093442 5.613439 6.080087 0.000000 35 H 10.079159 8.068040 6.990101 4.187498 0.000000 36 H 8.614019 6.907117 4.888419 3.966269 5.163316 37 H 6.629583 9.734656 9.760880 5.038970 7.636620 38 H 4.579474 11.774134 11.296482 6.834178 8.512039 39 H 2.673054 14.055446 13.177915 9.004530 9.927034 40 H 2.673625 13.260587 11.199741 8.624891 8.188848 41 H 4.594424 10.786814 8.888487 6.298102 6.382733 42 H 11.046230 5.198020 2.576386 4.787135 6.238440 43 H 11.257230 4.795945 3.547660 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630411 2.244214 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509391 6.336589 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476240 42 H 2.497865 7.479699 8.880026 10.713762 8.883994 43 H 3.190415 6.906011 8.539499 10.563572 9.380926 41 42 43 41 H 0.000000 42 H 6.534152 0.000000 43 H 6.999183 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196595 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133069001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3051 3007. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2006 760. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 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 -0.000001199 -0.000000006 -0.000000430 2 9 0.000000588 0.000001936 -0.000000447 3 9 0.000001331 -0.000000163 0.000000658 4 8 -0.000000501 0.000000060 -0.000000285 5 1 -0.000000453 -0.000000054 -0.000000020 6 7 0.000000933 -0.000000201 0.000000114 7 7 0.000000096 -0.000000125 -0.000000041 8 7 0.000000379 -0.000000585 0.000000256 9 7 -0.000000273 -0.000000234 0.000000044 10 7 -0.000000323 -0.000000566 -0.000000563 11 6 0.000000004 -0.000000504 0.000000493 12 6 0.000000780 -0.000000750 0.000000858 13 6 0.000000123 -0.000000719 0.000000282 14 6 -0.000000375 -0.000000649 0.000000049 15 6 0.000000841 0.000000571 -0.000000040 16 6 0.000000183 0.000000958 -0.000000113 17 6 0.000000700 0.000001294 -0.000000200 18 6 0.000001470 0.000001270 0.000000104 19 6 0.000001668 0.000000781 0.000000343 20 6 0.000000949 0.000000178 0.000000347 21 6 0.000000350 -0.000000318 0.000000207 22 6 -0.000000400 -0.000000061 -0.000000081 23 6 -0.000001091 0.000000288 -0.000000652 24 6 -0.000000769 -0.000000068 -0.000000203 25 6 -0.000000661 -0.000000035 -0.000000239 26 6 -0.000001084 0.000000099 -0.000000638 27 6 -0.000001098 0.000000182 -0.000000288 28 6 -0.000000637 -0.000000330 -0.000000077 29 6 -0.000000119 -0.000000291 0.000000200 30 6 -0.000000202 -0.000000538 -0.000000040 31 6 -0.000000636 0.000000020 0.000000296 32 1 0.000000056 0.000000111 -0.000000098 33 1 0.000001216 -0.000000851 0.000000779 34 1 -0.000000144 0.000000873 -0.000000412 35 1 0.000001575 0.000001646 0.000000067 36 1 0.000000428 -0.000000617 0.000000400 37 1 -0.000001661 0.000000281 -0.000000745 38 1 -0.000001592 0.000000161 -0.000000672 39 1 -0.000001466 0.000000099 -0.000000610 40 1 0.000000310 -0.000000523 0.000000291 41 1 0.000000226 -0.000000372 0.000000187 42 1 0.000000594 -0.000001019 0.000000591 43 1 -0.000000116 -0.000001229 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000072 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= 3.41D-11 DEPred=-5.68D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 2.97D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00238 0.00351 0.00712 0.01070 Eigenvalues --- 0.01277 0.01455 0.01527 0.01659 0.01806 Eigenvalues --- 0.01865 0.01892 0.01969 0.02086 0.02097 Eigenvalues --- 0.02119 0.02170 0.02178 0.02201 0.02210 Eigenvalues --- 0.02225 0.02232 0.02237 0.02242 0.02394 Eigenvalues --- 0.02428 0.02468 0.02537 0.02587 0.02606 Eigenvalues --- 0.02848 0.03753 0.04040 0.05344 0.05554 Eigenvalues --- 0.05701 0.05746 0.06012 0.06556 0.07397 Eigenvalues --- 0.08508 0.08589 0.09211 0.10126 0.12550 Eigenvalues --- 0.13033 0.14578 0.15831 0.15895 0.15981 Eigenvalues --- 0.16000 0.16002 0.16011 0.16021 0.16117 Eigenvalues --- 0.16719 0.17834 0.19414 0.20023 0.21122 Eigenvalues --- 0.22036 0.22587 0.22806 0.22917 0.23878 Eigenvalues --- 0.24002 0.24207 0.24410 0.24461 0.25004 Eigenvalues --- 0.25151 0.25791 0.25941 0.26852 0.27825 Eigenvalues --- 0.29300 0.29972 0.30680 0.31849 0.32533 Eigenvalues --- 0.33257 0.34071 0.34419 0.34990 0.35122 Eigenvalues --- 0.35266 0.35331 0.35405 0.35423 0.35476 Eigenvalues --- 0.35492 0.35624 0.35716 0.35826 0.35852 Eigenvalues --- 0.35986 0.36192 0.36797 0.40373 0.42243 Eigenvalues --- 0.42758 0.44042 0.44892 0.46046 0.46466 Eigenvalues --- 0.46896 0.47709 0.48287 0.49232 0.50013 Eigenvalues --- 0.50909 0.51338 0.52084 0.52359 0.53396 Eigenvalues --- 0.54894 0.56375 0.56801 0.58707 0.61112 Eigenvalues --- 0.65011 0.67233 1.38957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.18580156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.40088530D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 -0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00855 D4 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D5 -0.81199 0.00000 0.00000 0.00001 0.00001 -0.81198 D6 1.73866 0.00000 0.00000 0.00001 0.00001 1.73867 D7 2.95990 0.00000 0.00000 0.00001 0.00001 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00000 0.00000 -3.13007 D19 0.00831 -0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00001 -0.00001 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00001 -0.00001 -3.02866 D22 1.18404 -0.00000 0.00000 -0.00001 -0.00001 1.18402 D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24967 D24 0.09447 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 0.00000 0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14689 0.00000 0.00000 -0.00000 -0.00000 1.14689 D31 -1.35765 -0.00000 0.00000 -0.00000 -0.00000 -1.35765 D32 -2.66591 -0.00000 0.00000 -0.00000 -0.00000 -2.66591 D33 -3.02295 0.00000 0.00000 -0.00000 -0.00000 -3.02295 D34 0.75569 -0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 0.00000 0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 -0.00000 0.00000 -0.00000 -0.00000 2.85159 D38 1.54333 -0.00000 0.00000 -0.00000 -0.00000 1.54333 D39 -0.04050 -0.00000 0.00000 -0.00000 -0.00000 -0.04050 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29382 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26755 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30849 0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81888 0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04938 -0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05221 -0.00000 0.00000 -0.00000 -0.00000 3.05221 D55 -2.50200 -0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21319 -0.00000 0.00000 -0.00000 -0.00000 1.21319 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56305 D61 2.31512 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26245 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68276 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75476 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10107 -0.00000 0.00000 -0.00001 -0.00001 -0.10107 D76 3.01424 -0.00000 0.00000 -0.00001 -0.00001 3.01423 D77 1.23575 -0.00000 0.00000 -0.00001 -0.00001 1.23574 D78 -1.93214 -0.00000 0.00000 -0.00001 -0.00001 -1.93215 D79 -2.69644 -0.00000 0.00000 -0.00001 -0.00001 -2.69644 D80 0.41887 -0.00000 0.00000 -0.00001 -0.00001 0.41886 D81 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13150 0.00000 0.00000 0.00004 0.00004 -3.13146 D86 0.01011 0.00000 0.00000 0.00004 0.00004 0.01015 D87 0.01005 0.00000 0.00000 0.00005 0.00005 0.01009 D88 -3.13153 -0.00000 0.00000 0.00004 0.00004 -3.13148 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.705830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714765 5.283748 7.309043 2 9 0 -1.130365 7.886304 3.768858 3 9 0 3.826267 9.716514 3.933276 4 8 0 3.137639 5.680852 4.877208 5 1 0 3.380821 5.430047 3.960020 6 7 0 5.335973 7.391610 0.973744 7 7 0 4.510269 5.992797 2.527562 8 7 0 5.002911 7.110388 3.114403 9 7 0 2.012561 7.549086 8.470226 10 7 0 -0.431747 9.366568 15.445825 11 6 0 4.730264 6.212083 1.245488 12 6 0 5.485309 7.930078 2.170517 13 6 0 4.930806 7.266222 4.557791 14 6 0 3.525314 6.992678 5.056357 15 6 0 2.377713 8.046683 4.914695 16 6 0 1.039997 7.523724 4.556887 17 6 0 0.084630 8.353352 4.103909 18 6 0 0.277542 9.784786 4.203462 19 6 0 1.553421 10.216487 4.185591 20 6 0 2.587016 9.398807 4.376349 21 6 0 3.030323 7.621062 6.288090 22 6 0 2.280711 6.932607 7.358746 23 6 0 1.075125 5.487443 8.887472 24 6 0 1.326153 6.745630 9.353965 25 6 0 0.940853 7.293137 10.667811 26 6 0 0.253414 6.519210 11.609379 27 6 0 -0.101779 7.047213 12.837646 28 6 0 0.228743 8.370359 13.146697 29 6 0 0.915478 9.153480 12.215198 30 6 0 1.265622 8.614964 10.988939 31 6 0 -0.136819 8.921799 14.418803 32 1 0 4.443859 5.496619 0.488064 33 1 0 5.924469 8.890473 2.396145 34 1 0 0.834940 6.468740 4.676310 35 1 0 -0.580584 10.403740 4.459025 36 1 0 3.635140 8.426720 6.690384 37 1 0 0.561084 4.674058 9.376879 38 1 0 -0.009872 5.491665 11.387359 39 1 0 -0.634120 6.439726 13.560187 40 1 0 1.171433 10.179007 12.455088 41 1 0 1.797425 9.215152 10.261715 42 1 0 5.269814 8.266255 4.808519 43 1 0 5.592484 6.534123 5.027370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234593 0.000000 3 F 5.958495 5.286293 0.000000 4 O 2.845361 4.930346 4.201403 0.000000 5 H 3.743408 5.140091 4.309633 0.981466 0.000000 6 N 7.595541 7.061934 4.055024 4.795456 4.072861 7 N 5.583919 6.078070 4.038559 2.739025 1.908999 8 N 5.634139 6.216705 2.974380 2.937736 2.483906 9 N 2.562965 5.665206 5.345203 4.203079 5.167632 10 N 9.353297 11.791132 12.279737 11.748220 12.726178 11 C 6.835330 6.596771 4.508044 4.001007 3.130697 12 C 6.901052 6.806155 3.008504 4.230455 3.725767 13 C 4.673598 6.143672 2.759340 2.414720 2.476151 14 C 3.357547 4.912388 2.961616 1.379591 1.914327 15 C 3.715672 3.693950 2.418642 2.485166 2.960476 16 C 3.612086 2.337290 3.600072 2.810495 3.196746 17 C 4.727863 1.344100 3.985872 4.130510 4.408094 18 C 5.654165 2.403188 3.559650 5.047411 5.352883 19 C 5.840711 3.578565 2.340825 4.853871 5.128380 20 C 5.127888 4.059018 1.353881 3.791732 4.068723 21 C 2.869857 4.871161 3.251092 2.401357 3.216101 22 C 1.743991 5.043042 4.676829 2.908478 3.875470 23 C 1.715246 6.067860 7.070918 4.513710 5.440525 24 C 2.543586 6.207176 6.667878 4.945360 5.920056 25 C 3.989726 7.227540 7.717016 6.399720 7.376924 26 C 4.706889 8.078214 9.050447 7.371819 8.335445 27 C 6.080715 9.165422 10.091706 8.702260 9.672434 28 C 6.768577 9.488168 9.982056 9.169491 10.147712 29 C 6.299528 8.782475 8.796587 8.416842 9.385618 30 C 4.984011 7.642071 7.586349 7.033257 8.001466 31 C 8.198321 10.746194 11.237611 10.595651 11.573774 32 H 7.349763 6.895373 5.482556 4.583093 3.631661 33 H 7.407202 7.256953 2.729023 4.921764 4.570601 34 H 3.018209 2.587542 4.477518 2.442038 2.841384 35 H 6.293294 2.667597 4.490994 6.025423 6.378037 36 H 3.734817 5.615817 3.049876 3.327897 4.061972 37 H 2.445127 6.680525 8.106824 5.281979 6.153437 38 H 4.432862 8.064201 9.387687 7.233580 8.164922 39 H 6.777194 9.910044 11.104495 9.497167 10.454779 40 H 7.123240 9.273906 8.937747 9.029043 9.979990 41 H 4.917423 7.245342 6.664586 6.578781 7.519676 42 H 5.271275 6.495194 2.225563 3.351894 3.511740 43 H 4.669708 6.972011 3.800550 2.603245 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201653 6.631428 6.149755 0.000000 10 N 15.703764 14.236831 13.663449 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833922 15.435243 12 C 1.320800 2.198008 1.339970 7.203573 14.605097 13 C 3.609055 2.433165 1.453565 4.889102 12.317375 14 C 4.483900 2.892179 2.443017 3.775251 11.368146 15 C 4.971069 3.803242 3.318036 3.608703 10.979065 16 C 5.595692 4.301706 4.237486 4.032462 11.141413 17 C 6.188658 5.257696 5.168517 4.840298 11.398785 18 C 6.461122 5.924846 5.537830 5.119954 11.272477 19 C 5.709956 5.415862 4.763851 5.067932 11.465432 20 C 4.812829 4.326409 3.558920 4.528940 11.473765 21 C 5.797495 4.356955 3.771496 2.408887 9.944689 22 C 7.093206 5.403194 5.045436 1.298976 8.870312 23 C 9.187370 7.245967 7.168666 2.302879 7.767256 24 C 9.312575 7.570015 7.251464 1.377567 6.860779 25 C 10.644328 8.983054 8.578326 2.458342 5.386331 26 C 11.819908 10.043770 9.750478 3.742929 4.826512 27 C 13.055264 11.343747 10.981953 4.878183 3.505835 28 C 13.237165 11.694027 11.181553 5.072068 2.591268 29 C 12.207180 10.805680 10.183604 4.219299 3.506761 30 C 10.879728 9.433895 8.845303 2.835123 4.828024 31 C 14.596662 13.098705 12.549401 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592947 16.201317 33 H 2.148521 3.227035 2.129288 7.348251 14.523164 34 H 5.900846 4.283886 4.497026 4.116764 11.224276 35 H 7.498384 7.007406 6.620392 5.564457 11.036651 36 H 6.053450 4.900909 4.048600 2.563366 9.699518 37 H 10.039787 8.015502 8.055068 3.345831 7.735469 38 H 11.858804 9.958855 9.807653 4.102789 5.627077 39 H 13.963046 12.181268 11.888663 5.843227 3.487547 40 H 12.527339 11.279536 10.552016 4.848000 3.489234 41 H 10.105100 8.806827 8.111057 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.952992 12.119025 43 H 4.151261 2.777276 2.083056 5.069444 12.363588 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612253 1.516181 0.000000 15 C 4.728989 4.147441 2.693471 1.564604 0.000000 16 C 5.128726 5.061687 3.899321 2.590034 1.480201 17 C 5.859823 5.751913 4.987313 3.820589 2.451459 18 C 6.429662 5.890131 5.302979 4.367072 2.817369 19 C 5.896761 4.974729 4.499925 3.878085 2.432920 20 C 4.954898 3.927207 3.173987 2.670631 1.470328 21 C 5.504804 4.803838 2.594549 1.468690 1.579009 22 C 6.625058 6.179168 3.870356 2.617946 2.687743 23 C 8.502062 8.398432 6.064361 4.790261 4.901979 24 C 8.810224 8.384713 6.022277 4.833919 4.744010 25 C 10.213153 9.657214 7.297452 6.185316 5.977520 26 C 11.293660 10.883721 8.494758 7.339727 7.187810 27 C 12.586668 12.074048 9.691794 8.585292 8.361816 28 C 12.905837 12.177925 9.853823 8.844150 8.514029 29 C 11.980774 11.102958 8.849886 7.920184 7.527315 30 C 10.616610 9.799969 7.524117 6.552369 6.201300 31 C 14.302702 13.513413 11.209875 10.236607 9.869993 32 H 1.080558 3.136397 4.464447 4.893998 5.510613 33 H 3.150224 1.079874 2.880671 4.053923 4.431089 34 H 5.197111 5.480915 4.174463 2.767139 2.219658 35 H 7.490121 6.939116 6.342649 5.371270 3.809838 36 H 5.979198 4.909070 2.751992 2.176829 2.208760 37 H 9.266450 9.315648 7.002670 5.729709 5.880971 38 H 11.218085 11.004228 8.614079 7.404874 7.356905 39 H 13.434294 13.015112 10.615773 9.482709 9.295051 40 H 12.411966 11.377153 9.218704 8.392537 7.928394 41 H 9.945468 8.984397 6.793464 5.917833 5.503878 42 H 4.148003 2.668053 1.085291 2.174098 2.902367 43 H 3.892270 3.181476 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639685 3.739520 4.074946 3.652119 2.647953 22 C 3.120770 4.175554 4.701429 4.624039 3.882095 23 C 4.785566 5.663655 6.406500 6.685829 6.159125 24 C 4.868190 5.629319 6.071551 6.229814 5.779774 25 C 6.116077 6.703878 6.959606 7.137254 6.835657 26 C 7.166966 7.728171 8.093959 8.394790 8.127392 27 C 8.372675 8.832831 9.065722 9.361732 9.184398 28 C 8.669473 9.043952 9.054526 9.244694 9.139921 29 C 7.830795 8.192895 8.061850 8.124749 8.018839 30 C 6.527864 6.990480 6.956111 6.995230 6.788729 31 C 10.029801 10.332918 10.260099 10.452356 10.416223 32 H 5.678974 6.343354 7.039229 6.656087 5.813234 33 H 5.513154 6.108083 5.996163 4.905761 3.913847 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478790 4.393331 4.393471 3.716289 2.719977 37 H 5.619811 6.447357 7.277649 7.658506 7.171677 38 H 7.203252 7.826034 8.373880 8.754044 8.435867 39 H 9.221558 9.674697 9.978420 10.340808 10.172255 40 H 8.333630 8.617212 8.309259 8.278399 8.238848 41 H 5.998308 6.449414 6.271918 6.162912 5.940936 42 H 4.301862 5.233564 5.253076 4.242997 2.943951 43 H 4.682499 5.873571 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407024 3.777033 2.419864 28 C 7.446528 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228930 32 H 6.336533 7.344899 9.049779 9.480734 10.914476 33 H 5.013454 6.460466 8.788291 8.611394 9.788175 34 H 2.957261 3.082352 4.330649 4.711520 6.048879 35 H 4.911968 5.352024 6.820740 6.401395 7.109124 36 H 1.084771 2.124514 4.474397 3.905400 4.936003 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760566 4.149339 6.477273 6.206919 7.349705 43 H 3.055408 4.069637 6.033445 6.079945 7.350398 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928502 13.250636 13.647951 12.780758 11.405859 33 H 11.075532 12.195827 12.177281 11.026013 9.778387 34 H 6.957598 8.235259 8.702361 8.003072 6.681396 35 H 8.180017 9.038629 8.959090 7.997473 7.017690 36 H 6.266672 7.325056 7.300048 6.200671 4.911988 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629492 9.736886 9.744149 8.637494 7.372431 43 H 8.475183 9.679272 9.902775 8.966621 7.654536 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464192 4.165480 0.000000 34 H 10.093462 5.613441 6.080069 0.000000 35 H 10.079199 8.068047 6.990076 4.187498 0.000000 36 H 8.614014 6.907119 4.888412 3.966270 5.163322 37 H 6.629583 9.734658 9.760875 5.038971 7.636619 38 H 4.579474 11.774140 11.296469 6.834220 8.512109 39 H 2.673054 14.055452 13.177901 9.004569 9.927106 40 H 2.673625 13.260588 11.199732 8.624888 8.188839 41 H 4.594424 10.786814 8.888481 6.298088 6.382702 42 H 11.046220 5.198020 2.576386 4.787133 6.238441 43 H 11.257216 4.795941 3.547667 4.770927 7.307785 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630403 2.244216 0.000000 39 H 8.328801 4.695335 2.451466 0.000000 40 H 6.509391 6.336589 4.950424 4.296916 0.000000 41 H 4.093071 4.788842 4.289260 4.949275 2.476240 42 H 2.497863 7.479701 8.880009 10.713745 8.883995 43 H 3.190413 6.906015 8.539471 10.563545 9.380931 41 42 43 41 H 0.000000 42 H 6.534159 0.000000 43 H 6.999197 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196588 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0130020218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000048 0.000033 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3405 2659. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000986 0.000000171 -0.000000465 2 9 0.000000516 0.000001937 -0.000000414 3 9 0.000001481 -0.000000160 0.000000508 4 8 -0.000000541 -0.000000045 -0.000000145 5 1 -0.000000477 -0.000000041 -0.000000221 6 7 0.000000787 -0.000000481 0.000000590 7 7 -0.000000239 -0.000000477 0.000000042 8 7 0.000000394 -0.000000424 0.000000478 9 7 -0.000000273 -0.000000286 -0.000000351 10 7 -0.000000392 -0.000000527 -0.000000593 11 6 0.000000318 0.000000056 0.000000024 12 6 0.000000929 -0.000000794 0.000000235 13 6 0.000000154 -0.000000813 0.000000520 14 6 -0.000000181 -0.000000484 0.000000098 15 6 0.000000620 0.000000281 0.000000191 16 6 0.000000199 0.000000943 -0.000000215 17 6 0.000000989 0.000001440 -0.000000158 18 6 0.000001365 0.000001238 0.000000174 19 6 0.000001300 0.000000851 0.000000255 20 6 0.000001134 0.000000144 0.000000406 21 6 0.000000004 -0.000000341 0.000000237 22 6 -0.000000208 0.000000003 -0.000000029 23 6 -0.000001085 0.000000078 -0.000000489 24 6 -0.000000804 0.000000044 -0.000000215 25 6 -0.000000679 -0.000000075 -0.000000160 26 6 -0.000001170 0.000000074 -0.000000527 27 6 -0.000001207 -0.000000120 -0.000000525 28 6 -0.000000575 -0.000000319 -0.000000305 29 6 0.000000067 -0.000000258 -0.000000022 30 6 -0.000000099 -0.000000386 0.000000051 31 6 -0.000000701 0.000000130 0.000000706 32 1 0.000000019 0.000000122 0.000000014 33 1 0.000001232 -0.000000900 0.000000805 34 1 -0.000000148 0.000001001 -0.000000402 35 1 0.000001674 0.000001607 0.000000100 36 1 0.000000369 -0.000000596 0.000000350 37 1 -0.000001674 0.000000222 -0.000000699 38 1 -0.000001667 0.000000217 -0.000000707 39 1 -0.000001587 0.000000134 -0.000000612 40 1 0.000000363 -0.000000519 0.000000339 41 1 0.000000291 -0.000000427 0.000000253 42 1 0.000000605 -0.000000999 0.000000564 43 1 -0.000000113 -0.000001220 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000114 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 29 DE= 0.00D+00 DEPred=-9.71D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00231 0.00352 0.00461 0.01070 Eigenvalues --- 0.01300 0.01506 0.01532 0.01661 0.01811 Eigenvalues --- 0.01863 0.01873 0.01945 0.02064 0.02109 Eigenvalues --- 0.02122 0.02170 0.02181 0.02200 0.02215 Eigenvalues --- 0.02227 0.02234 0.02250 0.02288 0.02393 Eigenvalues --- 0.02446 0.02475 0.02536 0.02590 0.02622 Eigenvalues --- 0.02784 0.03483 0.03886 0.05391 0.05599 Eigenvalues --- 0.05727 0.05765 0.06051 0.06534 0.07417 Eigenvalues --- 0.08551 0.08741 0.09235 0.10346 0.12625 Eigenvalues --- 0.13030 0.13845 0.15841 0.15895 0.15983 Eigenvalues --- 0.16000 0.16002 0.16011 0.16030 0.16130 Eigenvalues --- 0.16872 0.17749 0.18980 0.19771 0.21162 Eigenvalues --- 0.22027 0.22410 0.22817 0.22924 0.23902 Eigenvalues --- 0.24026 0.24215 0.24402 0.24575 0.24994 Eigenvalues --- 0.25127 0.25884 0.25945 0.27000 0.27847 Eigenvalues --- 0.29488 0.29791 0.30982 0.32015 0.32403 Eigenvalues --- 0.33202 0.34117 0.34479 0.35006 0.35130 Eigenvalues --- 0.35215 0.35332 0.35386 0.35430 0.35476 Eigenvalues --- 0.35488 0.35636 0.35702 0.35821 0.35866 Eigenvalues --- 0.35993 0.36223 0.36801 0.40412 0.42272 Eigenvalues --- 0.42757 0.44186 0.45308 0.46068 0.46542 Eigenvalues --- 0.46949 0.47794 0.48283 0.49614 0.49823 Eigenvalues --- 0.50920 0.51697 0.51897 0.52468 0.54030 Eigenvalues --- 0.54603 0.56421 0.56924 0.58689 0.60828 Eigenvalues --- 0.65083 0.67357 1.41716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.72800821D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.40386267D-03 Quartic linear search produced a step of -0.36875. Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79717 -0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 -0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 -0.00000 -0.00000 -0.00000 2.00721 A23 2.00538 -0.00000 -0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10716 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 -0.00000 0.00000 0.00000 2.15105 A28 1.94447 -0.00000 -0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 -0.00000 0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 0.00000 -0.00000 0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13705 -0.00000 0.00000 -0.00000 0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 0.00000 2.05547 A42 2.11704 -0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 -0.00000 -0.00000 0.00000 -0.00000 2.10207 A44 2.18887 -0.00000 -0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14873 -0.00000 -0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 -0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 0.00000 2.09871 A52 1.93407 -0.00000 -0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 -0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 -0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 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-0.00000 -0.00855 D4 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D5 -0.81198 -0.00000 -0.00000 0.00001 0.00000 -0.81197 D6 1.73867 0.00000 -0.00000 0.00001 0.00001 1.73867 D7 2.95991 -0.00000 -0.00000 0.00001 0.00000 2.95992 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 -0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 -0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D13 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13007 -0.00000 -0.00000 0.00000 0.00000 -3.13007 D19 0.00831 0.00000 -0.00000 0.00000 0.00000 0.00831 D20 -0.87345 0.00000 0.00000 -0.00001 -0.00000 -0.87346 D21 -3.02866 0.00000 0.00000 -0.00001 -0.00001 -3.02866 D22 1.18402 0.00000 0.00000 -0.00001 -0.00001 1.18402 D23 2.24967 0.00000 0.00001 -0.00001 -0.00001 2.24966 D24 0.09446 0.00000 0.00001 -0.00002 -0.00001 0.09445 D25 -1.97604 0.00000 0.00001 -0.00002 -0.00001 -1.97605 D26 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 -0.00000 -0.00001 -0.00001 -3.12649 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14689 0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35765 0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66591 0.00000 0.00000 -0.00000 -0.00000 -2.66591 D33 -3.02295 0.00000 0.00000 0.00000 0.00000 -3.02295 D34 0.75569 0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85159 0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54333 0.00000 0.00000 0.00000 0.00000 1.54333 D39 -0.04050 0.00000 0.00000 -0.00000 -0.00000 -0.04050 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56442 D41 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 0.00000 -2.35889 D46 0.21241 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 -0.00000 -0.00000 -0.00000 -2.86200 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26755 -0.00000 -0.00000 0.00000 -0.00000 -0.26755 D50 2.88826 -0.00000 -0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 -0.00000 -0.00000 2.30849 D52 -0.81888 0.00000 -0.00000 -0.00000 -0.00000 -0.81888 D53 0.04938 -0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05221 -0.00000 0.00000 -0.00000 0.00000 3.05221 D55 -2.50200 0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 -0.00000 -0.00000 1.21319 D58 -2.06716 0.00000 0.00000 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-0.00001 -0.00000 3.01422 D77 1.23574 -0.00000 0.00000 -0.00002 -0.00001 1.23572 D78 -1.93215 0.00000 0.00000 -0.00001 -0.00000 -1.93215 D79 -2.69644 -0.00000 0.00000 -0.00002 -0.00001 -2.69646 D80 0.41886 0.00000 0.00000 -0.00001 -0.00001 0.41885 D81 0.00602 -0.00000 -0.00000 0.00000 -0.00000 0.00602 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13146 -0.00000 -0.00002 0.00000 -0.00001 -3.13148 D86 0.01015 -0.00000 -0.00002 0.00000 -0.00001 0.01014 D87 0.01009 -0.00000 -0.00002 0.00001 -0.00001 0.01008 D88 -3.13148 -0.00000 -0.00002 0.00001 -0.00001 -3.13149 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D91 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.401434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714763 5.283751 7.309040 2 9 0 -1.130365 7.886287 3.768870 3 9 0 3.826260 9.716518 3.933277 4 8 0 3.137648 5.680852 4.877210 5 1 0 3.380833 5.430045 3.960023 6 7 0 5.335960 7.391617 0.973739 7 7 0 4.510277 5.992797 2.527561 8 7 0 5.002912 7.110392 3.114400 9 7 0 2.012576 7.549083 8.470231 10 7 0 -0.431760 9.366573 15.445818 11 6 0 4.730263 6.212085 1.245485 12 6 0 5.485297 7.930086 2.170511 13 6 0 4.930810 7.266226 4.557788 14 6 0 3.525320 6.992679 5.056357 15 6 0 2.377714 8.046680 4.914698 16 6 0 1.040001 7.523715 4.556892 17 6 0 0.084628 8.353340 4.103918 18 6 0 0.277535 9.784774 4.203471 19 6 0 1.553412 10.216481 4.185597 20 6 0 2.587012 9.398805 4.376351 21 6 0 3.030330 7.621061 6.288091 22 6 0 2.280722 6.932605 7.358749 23 6 0 1.075122 5.487446 8.887469 24 6 0 1.326160 6.745630 9.353966 25 6 0 0.940859 7.293137 10.667812 26 6 0 0.253396 6.519218 11.609369 27 6 0 -0.101803 7.047223 12.837634 28 6 0 0.228740 8.370362 13.146694 29 6 0 0.915501 9.153474 12.215206 30 6 0 1.265648 8.614957 10.988948 31 6 0 -0.136827 8.921804 14.418798 32 1 0 4.443860 5.496619 0.488063 33 1 0 5.924450 8.890485 2.396137 34 1 0 0.834948 6.468731 4.676314 35 1 0 -0.580592 10.403725 4.459037 36 1 0 3.635144 8.426722 6.690383 37 1 0 0.561074 4.674064 9.376872 38 1 0 -0.009908 5.491680 11.387341 39 1 0 -0.634164 6.439743 13.560166 40 1 0 1.171472 10.178995 12.455103 41 1 0 1.797469 9.215139 10.261733 42 1 0 5.269817 8.266260 4.808514 43 1 0 5.592490 6.534128 5.027365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234573 0.000000 3 F 5.958492 5.286294 0.000000 4 O 2.845362 4.930345 4.201404 0.000000 5 H 3.743409 5.140094 4.309636 0.981466 0.000000 6 N 7.595539 7.061928 4.055024 4.795455 4.072859 7 N 5.583922 6.078075 4.038565 2.739027 1.908999 8 N 5.634142 6.216706 2.974384 2.937736 2.483905 9 N 2.562965 5.665208 5.345201 4.203079 5.167632 10 N 9.353297 11.791116 12.279732 11.748221 12.726178 11 C 6.835330 6.596770 4.508048 4.001007 3.130697 12 C 6.901051 6.806149 3.008502 4.230453 3.725765 13 C 4.673603 6.143673 2.759343 2.414720 2.476149 14 C 3.357549 4.912388 2.961617 1.379591 1.914327 15 C 3.715664 3.693950 2.418642 2.485165 2.960478 16 C 3.612072 2.337290 3.600072 2.810494 3.196749 17 C 4.727846 1.344100 3.985872 4.130509 4.408097 18 C 5.654149 2.403188 3.559651 5.047410 5.352886 19 C 5.840698 3.578565 2.340826 4.853871 5.128383 20 C 5.127880 4.059019 1.353881 3.791732 4.068726 21 C 2.869856 4.871160 3.251091 2.401357 3.216101 22 C 1.743990 5.043040 4.676828 2.908478 3.875471 23 C 1.715246 6.067839 7.070914 4.513711 5.440526 24 C 2.543585 6.207167 6.667874 4.945360 5.920056 25 C 3.989726 7.227530 7.717012 6.399720 7.376925 26 C 4.706889 8.078186 9.050440 7.371820 8.335446 27 C 6.080715 9.165394 10.091699 8.702261 9.672435 28 C 6.768577 9.488154 9.982051 9.169491 10.147713 29 C 6.299527 8.782479 8.796584 8.416842 9.385618 30 C 4.984011 7.642078 7.586347 7.033256 8.001466 31 C 8.198321 10.746180 11.237605 10.595652 11.573775 32 H 7.349763 6.895374 5.482561 4.583094 3.631661 33 H 7.407201 7.256943 2.729016 4.921762 4.570599 34 H 3.018194 2.587542 4.477519 2.442037 2.841386 35 H 6.293275 2.667597 4.490994 6.025422 6.378040 36 H 3.734819 5.615816 3.049874 3.327897 4.061971 37 H 2.445127 6.680497 8.106819 5.281980 6.153439 38 H 4.432862 8.064160 9.387679 7.233581 8.164924 39 H 6.777193 9.910004 11.104487 9.497168 10.454780 40 H 7.123240 9.273921 8.937747 9.029042 9.979990 41 H 4.917423 7.245366 6.664588 6.578780 7.519676 42 H 5.271281 6.495196 2.225566 3.351894 3.511739 43 H 4.669717 6.972010 3.800553 2.603244 2.692517 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201651 6.631429 6.149755 0.000000 10 N 15.703762 14.236835 13.663451 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833922 15.435243 12 C 1.320800 2.198008 1.339970 7.203571 14.605097 13 C 3.609055 2.433165 1.453565 4.889101 12.317379 14 C 4.483898 2.892181 2.443017 3.775250 11.368147 15 C 4.971065 3.803246 3.318037 3.608704 10.979060 16 C 5.595686 4.301710 4.237486 4.032465 11.141406 17 C 6.188652 5.257702 5.168518 4.840300 11.398772 18 C 6.461118 5.924852 5.537832 5.119954 11.272460 19 C 5.709953 5.415869 4.763853 5.067932 11.465419 20 C 4.812826 4.326415 3.558923 4.528940 11.473758 21 C 5.797493 4.356957 3.771496 2.408887 9.944689 22 C 7.093203 5.403196 5.045437 1.298976 8.870312 23 C 9.187368 7.245971 7.168669 2.302879 7.767256 24 C 9.312573 7.570017 7.251465 1.377567 6.860779 25 C 10.644326 8.983057 8.578328 2.458342 5.386331 26 C 11.819906 10.043773 9.750482 3.742930 4.826512 27 C 13.055262 11.343751 10.981957 4.878183 3.505835 28 C 13.237163 11.694030 11.181555 5.072068 2.591268 29 C 12.207178 10.805682 10.183604 4.219299 3.506762 30 C 10.879725 9.433896 8.845302 2.835123 4.828024 31 C 14.596660 13.098708 12.549404 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201317 33 H 2.148521 3.227035 2.129288 7.348247 14.523163 34 H 5.900839 4.283888 4.497025 4.116767 11.224271 35 H 7.498379 7.007413 6.620394 5.564457 11.036630 36 H 6.053448 4.900911 4.048601 2.563365 9.699520 37 H 10.039785 8.015505 8.055072 3.345832 7.735469 38 H 11.858802 9.958860 9.807658 4.102789 5.627077 39 H 13.963044 12.181272 11.888668 5.843227 3.487547 40 H 12.527337 11.279537 10.552014 4.848000 3.489235 41 H 10.105097 8.806828 8.111054 2.455910 5.645099 42 H 3.933812 3.308819 2.068162 4.952992 12.119031 43 H 4.151263 2.777273 2.083055 5.069442 12.363596 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072340 3.612250 1.516181 0.000000 15 C 4.728989 4.147436 2.693472 1.564603 0.000000 16 C 5.128725 5.061681 3.899321 2.590034 1.480201 17 C 5.859823 5.751907 4.987313 3.820589 2.451458 18 C 6.429664 5.890126 5.302980 4.367072 2.817369 19 C 5.896764 4.974725 4.499927 3.878085 2.432919 20 C 4.954900 3.927204 3.173989 2.670632 1.470328 21 C 5.504804 4.803835 2.594549 1.468690 1.579009 22 C 6.625058 6.179166 3.870356 2.617947 2.687742 23 C 8.502062 8.398432 6.064365 4.790262 4.901973 24 C 8.810224 8.384712 6.022280 4.833920 4.744007 25 C 10.213153 9.657212 7.297454 6.185317 5.977517 26 C 11.293660 10.883721 8.494764 7.339729 7.187802 27 C 12.586668 12.074048 9.691801 8.585293 8.361808 28 C 12.905837 12.177924 9.853826 8.844151 8.514025 29 C 11.980774 11.102956 8.849885 7.920184 7.527316 30 C 10.616610 9.799965 7.524115 6.552369 6.201302 31 C 14.302702 13.513412 11.209880 10.236608 9.869989 32 H 1.080558 3.136397 4.464447 4.893998 5.510613 33 H 3.150224 1.079874 2.880672 4.053920 4.431082 34 H 5.197108 5.480909 4.174463 2.767139 2.219657 35 H 7.490123 6.939111 6.342650 5.371270 3.809838 36 H 5.979198 4.909069 2.751992 2.176829 2.208760 37 H 9.266450 9.315648 7.002676 5.729710 5.880963 38 H 11.218085 11.004229 8.614088 7.404876 7.356893 39 H 13.434294 13.015113 10.615782 9.482711 9.295040 40 H 12.411966 11.377149 9.218701 8.392536 7.928399 41 H 9.945468 8.984393 6.793458 5.917832 5.503886 42 H 4.148003 2.668053 1.085291 2.174098 2.902369 43 H 3.892270 3.181479 1.092836 2.117617 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639685 3.739519 4.074945 3.652118 2.647953 22 C 3.120770 4.175553 4.701426 4.624036 3.882094 23 C 4.785554 5.663638 6.406482 6.685816 6.159117 24 C 4.868185 5.629311 6.071542 6.229807 5.779769 25 C 6.116072 6.703870 6.959595 7.137245 6.835651 26 C 7.166952 7.728149 8.093934 8.394771 8.127381 27 C 8.372661 8.832808 9.065696 9.361713 9.184386 28 C 8.669467 9.043940 9.054511 9.244683 9.139915 29 C 7.830798 8.192898 8.061851 8.124749 8.018839 30 C 6.527869 6.990486 6.956115 6.995232 6.788730 31 C 10.029794 10.332906 10.260083 10.452344 10.416216 32 H 5.678974 6.343355 7.039232 6.656090 5.813237 33 H 5.513145 6.108073 5.996154 4.905752 3.913839 34 H 1.081342 2.107692 3.395649 3.847418 3.427104 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478790 4.393330 4.393470 3.716288 2.719976 37 H 5.619795 6.447335 7.277626 7.658489 7.171667 38 H 7.203229 7.826001 8.373844 8.754018 8.435851 39 H 9.221538 9.674665 9.978385 10.340782 10.172240 40 H 8.333639 8.617224 8.309270 8.278407 8.238852 41 H 5.998323 6.449435 6.271939 6.162927 5.940945 42 H 4.301864 5.233567 5.253079 4.243000 2.943954 43 H 4.682498 5.873571 6.284445 5.530140 4.202748 21 22 23 24 25 21 C 0.000000 22 C 1.477224 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024653 2.507773 1.399316 27 C 7.282585 5.975595 4.407024 3.777033 2.419864 28 C 7.446528 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344900 9.049779 9.480734 10.914476 33 H 5.013450 6.460462 8.788290 8.611391 9.788172 34 H 2.957261 3.082353 4.330638 4.711517 6.048877 35 H 4.911967 5.352020 6.820719 6.401383 7.109111 36 H 1.084771 2.124514 4.474399 3.905401 4.936004 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760567 4.149340 6.477278 6.206921 7.349708 43 H 3.055409 4.069637 6.033453 6.079949 7.350402 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928501 13.250635 13.647951 12.780759 11.405860 33 H 11.075532 12.195827 12.177279 11.026008 9.778382 34 H 6.957586 8.235247 8.702357 8.003076 6.681402 35 H 8.179986 9.038597 8.959072 7.997474 7.017694 36 H 6.266675 7.325059 7.300049 6.200670 4.911986 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629499 9.736894 9.744153 8.637494 7.372430 43 H 8.475195 9.679284 9.902781 8.966619 7.654534 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464191 4.165480 0.000000 34 H 10.093458 5.613439 6.080061 0.000000 35 H 10.079179 8.068051 6.990066 4.187498 0.000000 36 H 8.614016 6.907119 4.888409 3.966271 5.163321 37 H 6.629583 9.734657 9.760875 5.038957 7.636591 38 H 4.579475 11.774138 11.296470 6.834200 8.512066 39 H 2.673054 14.055450 13.177902 9.004552 9.927062 40 H 2.673625 13.260589 11.199726 8.624898 8.188853 41 H 4.594424 10.786816 8.888474 6.298103 6.382726 42 H 11.046224 5.198020 2.576387 4.787134 6.238444 43 H 11.257223 4.795940 3.547672 4.770925 7.307785 36 37 38 39 40 36 H 0.000000 37 H 5.545231 0.000000 38 H 6.630407 2.244215 0.000000 39 H 8.328805 4.695334 2.451466 0.000000 40 H 6.509389 6.336589 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476240 42 H 2.497865 7.479707 8.880019 10.713755 8.883992 43 H 3.190414 6.906027 8.539488 10.563561 9.380925 41 42 43 41 H 0.000000 42 H 6.534153 0.000000 43 H 6.999186 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134308025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000019 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1744 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3314 319. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001075 -0.000000067 -0.000000378 2 9 0.000000589 0.000001976 -0.000000443 3 9 0.000001311 -0.000000270 0.000000585 4 8 -0.000000330 -0.000000105 -0.000000418 5 1 -0.000000626 -0.000000046 -0.000000069 6 7 0.000000896 -0.000000255 0.000000231 7 7 -0.000000033 -0.000000073 0.000000018 8 7 0.000000234 -0.000000544 0.000000272 9 7 -0.000000482 -0.000000085 -0.000000020 10 7 -0.000000495 -0.000000271 0.000000014 11 6 0.000000087 -0.000000489 0.000000352 12 6 0.000000908 -0.000000729 0.000000804 13 6 0.000000263 -0.000000748 0.000000303 14 6 -0.000000300 -0.000000636 0.000000179 15 6 0.000000732 0.000000587 0.000000039 16 6 0.000000279 0.000000935 -0.000000165 17 6 0.000000694 0.000001200 -0.000000182 18 6 0.000001432 0.000001405 0.000000073 19 6 0.000001705 0.000000765 0.000000326 20 6 0.000001032 0.000000173 0.000000368 21 6 0.000000381 -0.000000235 0.000000154 22 6 -0.000000500 -0.000000106 -0.000000116 23 6 -0.000001057 0.000000226 -0.000000541 24 6 -0.000000791 -0.000000087 -0.000000260 25 6 -0.000000613 -0.000000085 -0.000000225 26 6 -0.000001268 0.000000113 -0.000000655 27 6 -0.000001059 0.000000058 -0.000000263 28 6 -0.000000596 -0.000000265 -0.000000142 29 6 -0.000000183 -0.000000239 0.000000124 30 6 -0.000000019 -0.000000512 0.000000062 31 6 -0.000000494 -0.000000317 -0.000000259 32 1 0.000000038 0.000000077 -0.000000065 33 1 0.000001221 -0.000000879 0.000000804 34 1 -0.000000174 0.000000967 -0.000000433 35 1 0.000001578 0.000001629 0.000000118 36 1 0.000000408 -0.000000597 0.000000427 37 1 -0.000001570 0.000000288 -0.000000729 38 1 -0.000001558 0.000000196 -0.000000655 39 1 -0.000001437 0.000000101 -0.000000599 40 1 0.000000280 -0.000000521 0.000000281 41 1 0.000000172 -0.000000380 0.000000183 42 1 0.000000538 -0.000000995 0.000000587 43 1 -0.000000121 -0.000001162 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000076 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= -1.46D-11 DEPred=-2.40D-11 R= 6.06D-01 Trust test= 6.06D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00100 0.00241 0.00262 0.00477 0.01059 Eigenvalues --- 0.01227 0.01347 0.01488 0.01535 0.01808 Eigenvalues --- 0.01865 0.01898 0.01965 0.02059 0.02109 Eigenvalues --- 0.02120 0.02166 0.02171 0.02202 0.02212 Eigenvalues --- 0.02233 0.02238 0.02253 0.02257 0.02366 Eigenvalues --- 0.02417 0.02449 0.02533 0.02592 0.02614 Eigenvalues --- 0.02815 0.03469 0.03930 0.05290 0.05615 Eigenvalues --- 0.05687 0.05791 0.06086 0.06570 0.07418 Eigenvalues --- 0.08273 0.08614 0.09221 0.09930 0.11576 Eigenvalues --- 0.12890 0.13818 0.15330 0.15853 0.15981 Eigenvalues --- 0.15989 0.16000 0.16003 0.16011 0.16106 Eigenvalues --- 0.16380 0.17725 0.18721 0.19752 0.21155 Eigenvalues --- 0.21566 0.22143 0.22812 0.22917 0.23795 Eigenvalues --- 0.23930 0.24103 0.24239 0.24422 0.24978 Eigenvalues --- 0.25116 0.25666 0.25944 0.26627 0.27005 Eigenvalues --- 0.29036 0.29899 0.30362 0.31853 0.32442 Eigenvalues --- 0.33183 0.33811 0.34363 0.34994 0.35131 Eigenvalues --- 0.35244 0.35315 0.35336 0.35412 0.35434 Eigenvalues --- 0.35476 0.35603 0.35652 0.35810 0.35874 Eigenvalues --- 0.35986 0.36244 0.36838 0.40374 0.40848 Eigenvalues --- 0.42359 0.42763 0.44780 0.46032 0.46112 Eigenvalues --- 0.46957 0.47279 0.48206 0.48929 0.49734 Eigenvalues --- 0.50345 0.51411 0.51920 0.52413 0.53685 Eigenvalues --- 0.54344 0.56407 0.56788 0.58657 0.60728 Eigenvalues --- 0.65072 0.67370 1.36669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.16586854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84933 0.15067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24134 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55330 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86996 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 0.00000 1.92642 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00721 0.00000 0.00000 0.00001 0.00001 2.00722 A23 2.00538 0.00000 0.00000 0.00001 0.00001 2.00539 A24 2.12777 -0.00000 -0.00000 -0.00001 -0.00001 2.12776 A25 2.10716 -0.00000 -0.00000 -0.00001 -0.00001 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 -0.00000 0.00000 0.00000 2.15106 A28 1.94447 -0.00000 -0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 0.00000 -0.00000 -0.00001 -0.00001 2.08120 A30 2.10309 -0.00000 0.00000 0.00001 0.00001 2.10310 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10113 A32 2.08217 0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 -0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 -0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17438 A40 2.13705 -0.00000 -0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 -0.00000 0.00000 0.00000 2.05547 A42 2.11704 -0.00000 -0.00000 -0.00000 -0.00000 2.11704 A43 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 -0.00000 -0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02738 A46 2.14872 0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 -0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 -0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 -0.00000 -0.00000 2.24858 A55 1.99319 0.00000 -0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 -0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 -0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12658 -0.00000 -0.00000 -0.00002 -0.00002 3.12656 D3 -0.00855 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81197 -0.00000 -0.00000 -0.00001 -0.00001 -0.81198 D6 1.73867 -0.00000 -0.00000 -0.00001 -0.00001 1.73866 D7 2.95992 0.00000 -0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12691 0.00000 0.00000 0.00001 0.00001 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13007 -0.00000 -0.00000 -0.00001 -0.00001 -3.13008 D19 0.00831 -0.00000 -0.00000 -0.00001 -0.00001 0.00830 D20 -0.87346 0.00000 0.00000 0.00002 0.00002 -0.87343 D21 -3.02866 0.00000 0.00000 0.00002 0.00002 -3.02864 D22 1.18402 0.00000 0.00000 0.00002 0.00002 1.18404 D23 2.24966 0.00000 0.00000 0.00003 0.00004 2.24969 D24 0.09445 0.00000 0.00000 0.00004 0.00004 0.09449 D25 -1.97605 0.00000 0.00000 0.00004 0.00004 -1.97601 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12649 0.00000 0.00000 0.00002 0.00002 -3.12647 D28 0.00141 -0.00000 -0.00000 0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 -0.00000 -0.00001 -0.00001 -3.14022 D30 1.14689 -0.00000 -0.00000 -0.00001 -0.00001 1.14688 D31 -1.35765 -0.00000 -0.00000 -0.00002 -0.00002 -1.35766 D32 -2.66591 0.00000 0.00000 -0.00001 -0.00001 -2.66592 D33 -3.02295 -0.00000 -0.00000 -0.00001 -0.00001 -3.02297 D34 0.75569 -0.00000 -0.00000 -0.00002 -0.00002 0.75568 D35 -0.55257 0.00000 -0.00000 -0.00001 -0.00001 -0.55258 D36 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0.00000 -0.00000 0.00000 0.00000 3.05221 D55 -2.50200 0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 -0.00000 0.00001 0.00001 0.50084 D57 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D58 -2.06716 0.00000 -0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56305 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 0.00000 -0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00001 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49018 0.00000 -0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 -0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75476 -0.00000 -0.00000 -0.00001 -0.00001 2.75475 D74 -0.24312 -0.00000 -0.00000 -0.00001 -0.00001 -0.24312 D75 -0.10109 0.00000 0.00000 0.00006 0.00006 -0.10103 D76 3.01422 0.00000 0.00000 0.00004 0.00004 3.01426 D77 1.23572 0.00000 0.00000 0.00006 0.00006 1.23578 D78 -1.93215 0.00000 0.00000 0.00004 0.00004 -1.93211 D79 -2.69646 0.00000 0.00000 0.00006 0.00006 -2.69640 D80 0.41885 0.00000 0.00000 0.00004 0.00004 0.41889 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00001 0.00001 -3.13553 D83 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13148 0.00000 0.00000 -0.00001 -0.00001 -3.13148 D86 0.01014 0.00000 0.00000 -0.00001 -0.00001 0.01013 D87 0.01008 0.00000 0.00000 -0.00002 -0.00002 0.01006 D88 -3.13149 0.00000 0.00000 -0.00002 -0.00002 -3.13151 D89 -3.14108 -0.00000 -0.00000 -0.00001 -0.00001 -3.14109 D90 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00001 -0.00046 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000029 0.000004 NO Predicted change in Energy=-4.579205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714820 5.283719 7.309062 2 9 0 -1.130377 7.886322 3.768921 3 9 0 3.826261 9.716508 3.933254 4 8 0 3.137638 5.680846 4.877192 5 1 0 3.380811 5.430048 3.960000 6 7 0 5.335983 7.391606 0.973732 7 7 0 4.510249 5.992806 2.527546 8 7 0 5.002903 7.110389 3.114390 9 7 0 2.012558 7.549081 8.470219 10 7 0 -0.431788 9.366587 15.445798 11 6 0 4.730254 6.212086 1.245473 12 6 0 5.485318 7.930071 2.170507 13 6 0 4.930802 7.266221 4.557777 14 6 0 3.525314 6.992669 5.056349 15 6 0 2.377719 8.046685 4.914706 16 6 0 1.039995 7.523732 4.556914 17 6 0 0.084624 8.353364 4.103955 18 6 0 0.277544 9.784799 4.203510 19 6 0 1.553425 10.216493 4.185619 20 6 0 2.587019 9.398807 4.376355 21 6 0 3.030339 7.621050 6.288091 22 6 0 2.280727 6.932594 7.358748 23 6 0 1.075172 5.487422 8.887486 24 6 0 1.326166 6.745620 9.353965 25 6 0 0.940852 7.293134 10.667804 26 6 0 0.253402 6.519214 11.609369 27 6 0 -0.101800 7.047224 12.837632 28 6 0 0.228721 8.370370 13.146679 29 6 0 0.915465 9.153485 12.215182 30 6 0 1.265619 8.614961 10.988928 31 6 0 -0.136850 8.921817 14.418779 32 1 0 4.443843 5.496627 0.488048 33 1 0 5.924489 8.890460 2.396141 34 1 0 0.834937 6.468748 4.676332 35 1 0 -0.580575 10.403754 4.459092 36 1 0 3.635165 8.426700 6.690388 37 1 0 0.561151 4.674030 9.376902 38 1 0 -0.009885 5.491669 11.387352 39 1 0 -0.634147 6.439741 13.560172 40 1 0 1.171417 10.179013 12.455068 41 1 0 1.797428 9.215145 10.261704 42 1 0 5.269803 8.266256 4.808505 43 1 0 5.592489 6.534126 5.027352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234624 0.000000 3 F 5.958513 5.286289 0.000000 4 O 2.845367 4.930349 4.201403 0.000000 5 H 3.743415 5.140099 4.309626 0.981465 0.000000 6 N 7.595552 7.061986 4.055022 4.795458 4.072862 7 N 5.583916 6.078082 4.038541 2.739017 1.908992 8 N 5.634136 6.216720 2.974371 2.937733 2.483905 9 N 2.562967 5.665155 5.345214 4.203088 5.167639 10 N 9.353300 11.791042 12.279743 11.748231 12.726186 11 C 6.835336 6.596806 4.508031 4.001003 3.130693 12 C 6.901056 6.806193 3.008506 4.230456 3.725768 13 C 4.673588 6.143673 2.759339 2.414721 2.476154 14 C 3.357545 4.912387 2.961623 1.379590 1.914327 15 C 3.715690 3.693952 2.418642 2.485171 2.960480 16 C 3.612113 2.337289 3.600069 2.810500 3.196755 17 C 4.727893 1.344100 3.985868 4.130513 4.408101 18 C 5.654196 2.403190 3.559647 5.047416 5.352889 19 C 5.840737 3.578565 2.340824 4.853874 5.128382 20 C 5.127908 4.059017 1.353881 3.791734 4.068723 21 C 2.869859 4.871155 3.251106 2.401362 3.216104 22 C 1.743992 5.043024 4.676843 2.908486 3.875476 23 C 1.715245 6.067856 7.070932 4.513716 5.440531 24 C 2.543587 6.207135 6.667890 4.945369 5.920064 25 C 3.989727 7.227479 7.717026 6.399729 7.376932 26 C 4.706892 8.078146 9.050456 7.371830 8.335455 27 C 6.080719 9.165347 10.091714 8.702273 9.672445 28 C 6.768580 9.488087 9.982063 9.169501 10.147721 29 C 6.299530 8.782396 8.796593 8.416850 9.385624 30 C 4.984011 7.642003 7.586357 7.033263 8.001470 31 C 8.198324 10.746107 11.237616 10.595662 11.573783 32 H 7.349771 6.895412 5.482540 4.583088 3.631656 33 H 7.407205 7.256994 2.729035 4.921765 4.570602 34 H 3.018237 2.587541 4.477514 2.442041 2.841392 35 H 6.293324 2.667599 4.490992 6.025427 6.378042 36 H 3.734811 5.615815 3.049903 3.327901 4.061975 37 H 2.445125 6.680534 8.106838 5.281984 6.153444 38 H 4.432866 8.064140 9.387697 7.233593 8.164936 39 H 6.777198 9.909966 11.104503 9.497180 10.454792 40 H 7.123241 9.273825 8.937752 9.029049 9.979993 41 H 4.917421 7.245278 6.664594 6.578784 7.519677 42 H 5.271263 6.495182 2.225558 3.351893 3.511741 43 H 4.669693 6.972017 3.800549 2.603253 2.692535 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184592 1.355022 0.000000 9 N 8.201662 6.631426 6.149758 0.000000 10 N 15.703771 14.236831 13.663452 7.611627 0.000000 11 C 1.353520 1.319166 2.091443 7.833925 15.435245 12 C 1.320801 2.198006 1.339969 7.203582 14.605105 13 C 3.609055 2.433164 1.453565 4.889106 12.317382 14 C 4.483909 2.892174 2.443018 3.775252 11.368148 15 C 4.971089 3.803240 3.318038 3.608688 10.979043 16 C 5.595727 4.301713 4.237495 4.032428 11.141367 17 C 6.188703 5.257705 5.168529 4.840255 11.398716 18 C 6.461164 5.924851 5.537839 5.119913 11.272404 19 C 5.709987 5.415861 4.763855 5.067908 11.465385 20 C 4.812848 4.326402 3.558920 4.528930 11.473744 21 C 5.797504 4.356949 3.771493 2.408888 9.944688 22 C 7.093216 5.403192 5.045437 1.298976 8.870312 23 C 9.187379 7.245964 7.168663 2.302877 7.767259 24 C 9.312585 7.570014 7.251465 1.377567 6.860780 25 C 10.644337 8.983053 8.578329 2.458342 5.386332 26 C 11.819918 10.043772 9.750483 3.742929 4.826511 27 C 13.055275 11.343750 10.981959 4.878183 3.505833 28 C 13.237173 11.694027 11.181556 5.072068 2.591268 29 C 12.207186 10.805677 10.183605 4.219298 3.506763 30 C 10.879734 9.433891 8.845302 2.835121 4.828025 31 C 14.596669 13.098704 12.549405 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592949 16.201317 33 H 2.148523 3.227033 2.129285 7.348260 14.523171 34 H 5.900876 4.283891 4.497033 4.116733 11.224235 35 H 7.498428 7.007412 6.620400 5.564409 11.036557 36 H 6.053458 4.900904 4.048598 2.563370 9.699521 37 H 10.039796 8.015499 8.055065 3.345830 7.735472 38 H 11.858817 9.958861 9.807660 4.102790 5.627075 39 H 13.963058 12.181272 11.888670 5.843227 3.487544 40 H 12.527343 11.279530 10.552014 4.847998 3.489237 41 H 10.105103 8.806819 8.111053 2.455905 5.645101 42 H 3.933812 3.308817 2.068162 4.952992 12.119029 43 H 4.151253 2.777282 2.083055 5.069454 12.363607 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539143 0.000000 14 C 4.072342 3.612261 1.516181 0.000000 15 C 4.729000 4.147457 2.693465 1.564604 0.000000 16 C 5.128749 5.061714 3.899320 2.590033 1.480203 17 C 5.859852 5.751947 4.987312 3.820588 2.451460 18 C 6.429687 5.890163 5.302976 4.367073 2.817370 19 C 5.896777 4.974755 4.499921 3.878087 2.432920 20 C 4.954903 3.927224 3.173982 2.670634 1.470327 21 C 5.504805 4.803844 2.594542 1.468690 1.579008 22 C 6.625062 6.179176 3.870354 2.617947 2.687741 23 C 8.502066 8.398436 6.064354 4.790258 4.901983 24 C 8.810228 8.384721 6.022279 4.833920 4.744002 25 C 10.213156 9.657221 7.297455 6.185317 5.977505 26 C 11.293665 10.883730 8.494765 7.339730 7.187796 27 C 12.586674 12.074058 9.691803 8.585295 8.361800 28 C 12.905839 12.177932 9.853829 8.844152 8.514009 29 C 11.980774 11.102963 8.849889 7.920184 7.527293 30 C 10.616610 9.799973 7.524119 6.552369 6.201280 31 C 14.302704 13.513420 11.209882 10.236608 9.869971 32 H 1.080559 3.136397 4.464447 4.893998 5.510623 33 H 3.150225 1.079875 2.880666 4.053931 4.431106 34 H 5.197131 5.480937 4.174462 2.767135 2.219659 35 H 7.490148 6.939148 6.342644 5.371270 3.809838 36 H 5.979200 4.909076 2.751984 2.176832 2.208762 37 H 9.266454 9.315651 7.002662 5.729705 5.880979 38 H 11.218094 11.004240 8.614088 7.404878 7.356895 39 H 13.434301 13.015122 10.615783 9.482713 9.295036 40 H 12.411963 11.377156 9.218705 8.392535 7.928370 41 H 9.945464 8.984399 6.793462 5.917830 5.503856 42 H 4.148002 2.668052 1.085291 2.174096 2.902350 43 H 3.892270 3.181464 1.092837 2.117621 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447803 0.000000 19 C 2.766303 2.373878 1.347053 0.000000 20 C 2.437579 2.725643 2.347879 1.331656 0.000000 21 C 2.639681 3.739515 4.074944 3.652121 2.647959 22 C 3.120759 4.175541 4.701419 4.624036 3.882098 23 C 4.785566 5.663654 6.406503 6.685835 6.159132 24 C 4.868167 5.629287 6.071524 6.229800 5.779770 25 C 6.116043 6.703830 6.959559 7.137226 6.835646 26 C 7.166931 7.728120 8.093909 8.394760 8.127380 27 C 8.372637 8.832773 9.065665 9.361697 9.184383 28 C 8.669430 9.043888 9.054461 9.244653 9.139903 29 C 7.830751 8.192832 8.061785 8.124706 8.018820 30 C 6.527824 6.990424 6.956055 6.995194 6.788713 31 C 10.029755 10.332850 10.260028 10.452310 10.416202 32 H 5.678997 6.343384 7.039256 6.656102 5.813238 33 H 5.513181 6.108120 5.996200 4.905792 3.913869 34 H 1.081342 2.107692 3.395650 3.847418 3.427101 35 H 3.306107 2.184653 1.088483 2.159585 3.324216 36 H 3.478789 4.393331 4.393474 3.716297 2.719990 37 H 5.619820 6.447368 7.277663 7.658520 7.171689 38 H 7.203222 7.825989 8.373838 8.754019 8.435858 39 H 9.221520 9.674639 9.978362 10.340772 10.172240 40 H 8.333584 8.617146 8.309189 8.278352 8.238825 41 H 5.998268 6.449360 6.271863 6.162876 5.940919 42 H 4.301850 5.233551 5.253059 4.242979 2.943935 43 H 4.682503 5.873574 6.284443 5.530134 4.202742 21 22 23 24 25 21 C 0.000000 22 C 1.477226 0.000000 23 C 3.889975 2.424650 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024657 2.507774 1.399316 27 C 7.282586 5.975596 4.407029 3.777034 2.419865 28 C 7.446528 6.306986 5.212351 4.269529 2.795065 29 C 6.476994 5.511919 4.953695 3.762054 2.419903 30 C 5.118590 4.127833 3.772775 2.484190 1.398506 31 C 8.822198 7.723065 6.622634 5.703384 4.228932 32 H 6.336534 7.344903 9.049784 9.480737 10.914478 33 H 5.013460 6.460473 8.788293 8.611401 9.788181 34 H 2.957256 3.082340 4.330650 4.711498 6.048848 35 H 4.911963 5.352010 6.820740 6.401358 7.109065 36 H 1.084772 2.124515 4.474390 3.905400 4.936004 37 H 4.931792 3.482958 1.079515 2.208452 2.944539 38 H 6.307114 4.853125 2.725197 2.737168 2.160307 39 H 8.228433 6.870011 5.065835 4.650652 3.402160 40 H 6.930394 6.143475 5.894738 4.629144 3.402318 41 H 4.455425 3.724349 4.038076 2.672944 2.143074 42 H 2.760554 4.149333 6.477263 6.206916 7.349705 43 H 3.055401 4.069637 6.033438 6.079952 7.350410 26 27 28 29 30 26 C 0.000000 27 C 1.383327 0.000000 28 C 2.406390 1.398381 0.000000 29 C 2.782934 2.420456 1.397345 0.000000 30 C 2.408669 2.783045 2.406423 1.384311 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718194 32 H 11.928506 13.250640 13.647952 12.780756 11.405858 33 H 11.075541 12.195836 12.177287 11.026017 9.778392 34 H 6.957566 8.235225 8.702324 8.003034 6.681360 35 H 8.179953 9.038554 8.959006 7.997389 7.017619 36 H 6.266674 7.325058 7.300050 6.200672 4.911989 37 H 2.912614 4.248318 5.290053 5.314781 4.315766 38 H 1.083725 2.128735 3.382172 3.866584 3.397146 39 H 2.144689 1.083740 2.154726 3.402162 3.866780 40 H 3.866793 3.402285 2.153647 1.083866 2.145857 41 H 3.386482 3.865534 3.390806 2.144233 1.082541 42 H 8.629495 9.736890 9.744151 8.637493 7.372428 43 H 8.475200 9.679291 9.902791 8.966632 7.654545 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464198 4.165481 0.000000 34 H 10.093423 5.613462 6.080091 0.000000 35 H 10.079107 8.068077 6.990113 4.187498 0.000000 36 H 8.614016 6.907120 4.888418 3.966268 5.163321 37 H 6.629587 9.734664 9.760876 5.038981 7.636631 38 H 4.579474 11.774148 11.296479 6.834193 8.512054 39 H 2.673052 14.055457 13.177910 9.004535 9.927031 40 H 2.673625 13.260583 11.199735 8.624849 8.188749 41 H 4.594425 10.786809 8.888483 6.298053 6.382633 42 H 11.046222 5.198019 2.576382 4.787122 6.238421 43 H 11.257233 4.795944 3.547648 4.770932 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545219 0.000000 38 H 6.630405 2.244220 0.000000 39 H 8.328804 4.695341 2.451467 0.000000 40 H 6.509392 6.336590 4.950423 4.296915 0.000000 41 H 4.093070 4.788840 4.289258 4.949274 2.476242 42 H 2.497852 7.479688 8.880015 10.713751 8.883992 43 H 3.190399 6.906005 8.539491 10.563566 9.380940 41 42 43 41 H 0.000000 42 H 6.534153 0.000000 43 H 6.999200 1.775471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196590 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0130157941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1156 225. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000838 0.000001225 -0.000000656 2 9 0.000000601 0.000002126 -0.000000498 3 9 0.000001539 -0.000000245 0.000000605 4 8 -0.000001664 -0.000000005 0.000001582 5 1 -0.000000036 -0.000000034 -0.000001187 6 7 0.000000208 -0.000001034 0.000001497 7 7 -0.000000182 -0.000001073 0.000000172 8 7 0.000000137 -0.000000582 0.000000307 9 7 0.000000037 -0.000000407 -0.000000482 10 7 -0.000000477 -0.000000160 -0.000000039 11 6 0.000000762 0.000000784 -0.000000795 12 6 0.000001252 -0.000000119 -0.000000047 13 6 0.000000689 -0.000001291 0.000000818 14 6 0.000001260 0.000000984 -0.000000429 15 6 -0.000000701 -0.000000993 -0.000000167 16 6 0.000001087 0.000000159 -0.000000018 17 6 0.000000526 0.000002709 -0.000000200 18 6 0.000000644 0.000000314 0.000000113 19 6 0.000001267 0.000000385 0.000000416 20 6 0.000002039 0.000000887 0.000000457 21 6 -0.000000835 -0.000000641 0.000000686 22 6 0.000000259 0.000000152 -0.000000354 23 6 -0.000001822 -0.000000658 0.000000370 24 6 -0.000000570 -0.000000149 -0.000000637 25 6 -0.000000983 -0.000000591 -0.000000148 26 6 -0.000001471 -0.000000147 0.000000704 27 6 -0.000000940 -0.000000798 -0.000001647 28 6 -0.000000311 0.000000247 -0.000000496 29 6 0.000000111 -0.000001109 -0.000000680 30 6 -0.000000046 0.000001407 0.000000624 31 6 -0.000000646 -0.000000346 0.000000156 32 1 0.000000053 0.000000164 0.000000119 33 1 0.000001243 -0.000000961 0.000000389 34 1 -0.000000118 0.000001170 -0.000000184 35 1 0.000001645 0.000001790 0.000000041 36 1 0.000000465 -0.000000730 -0.000000049 37 1 -0.000001761 0.000000245 -0.000000671 38 1 -0.000001648 0.000000213 -0.000000699 39 1 -0.000001608 -0.000000045 -0.000000575 40 1 0.000000424 -0.000000239 0.000000261 41 1 0.000000160 -0.000000463 0.000000479 42 1 0.000000824 -0.000001181 0.000000490 43 1 -0.000000574 -0.000000959 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002709 RMS 0.000000856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001215 RMS 0.000000305 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 DE= 5.73D-11 DEPred=-4.58D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00095 0.00244 0.00358 0.00559 0.01065 Eigenvalues --- 0.01269 0.01509 0.01536 0.01590 0.01806 Eigenvalues --- 0.01867 0.01904 0.01967 0.02072 0.02095 Eigenvalues --- 0.02119 0.02168 0.02171 0.02202 0.02214 Eigenvalues --- 0.02233 0.02240 0.02255 0.02281 0.02365 Eigenvalues --- 0.02425 0.02508 0.02537 0.02602 0.02624 Eigenvalues --- 0.02824 0.03577 0.03965 0.05187 0.05625 Eigenvalues --- 0.05702 0.05804 0.06132 0.06542 0.07385 Eigenvalues --- 0.08101 0.08599 0.09183 0.10109 0.12331 Eigenvalues --- 0.12969 0.14584 0.15666 0.15859 0.15900 Eigenvalues --- 0.15987 0.16000 0.16003 0.16013 0.16139 Eigenvalues --- 0.16492 0.17721 0.19522 0.20004 0.21065 Eigenvalues --- 0.21984 0.22402 0.22830 0.22909 0.23918 Eigenvalues --- 0.23984 0.24055 0.24284 0.24448 0.24961 Eigenvalues --- 0.25122 0.25587 0.25960 0.27039 0.27903 Eigenvalues --- 0.28762 0.29962 0.30608 0.31934 0.32498 Eigenvalues --- 0.33267 0.33730 0.34351 0.34995 0.35127 Eigenvalues --- 0.35272 0.35335 0.35407 0.35425 0.35473 Eigenvalues --- 0.35532 0.35620 0.35680 0.35814 0.35945 Eigenvalues --- 0.35994 0.36360 0.36820 0.40396 0.42077 Eigenvalues --- 0.42522 0.42770 0.44188 0.45970 0.46291 Eigenvalues --- 0.46928 0.47750 0.48276 0.49418 0.49594 Eigenvalues --- 0.50398 0.51621 0.51923 0.52472 0.53543 Eigenvalues --- 0.54634 0.56523 0.56903 0.58833 0.60840 Eigenvalues --- 0.65146 0.67207 1.20838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.63635077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.48442298D-04 Quartic linear search produced a step of -0.74708. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64279 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55330 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86996 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96041 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87455 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 -0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 -0.00001 -0.00000 -0.00001 2.00722 A23 2.00539 -0.00000 -0.00001 -0.00000 -0.00001 2.00538 A24 2.12776 0.00000 0.00001 0.00000 0.00001 2.12777 A25 2.10715 0.00000 0.00001 0.00000 0.00001 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15106 -0.00000 -0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 -0.00000 0.00000 0.00000 0.00001 2.08121 A30 2.10310 0.00000 -0.00001 -0.00000 -0.00001 2.10309 A31 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 -0.00000 0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17438 -0.00000 -0.00000 -0.00000 -0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.05547 0.00000 -0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A44 2.18887 0.00000 0.00000 -0.00000 0.00000 2.18887 A45 2.02738 -0.00000 -0.00000 0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 0.00000 0.00000 2.14873 A47 1.93137 0.00000 -0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 -0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 -0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24858 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 -0.00000 0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 0.00000 0.00983 D2 3.12656 0.00000 0.00002 -0.00000 0.00001 3.12657 D3 -0.00854 0.00000 -0.00000 0.00000 -0.00000 -0.00854 D4 3.13887 -0.00000 -0.00000 -0.00000 -0.00001 3.13886 D5 -0.81198 -0.00000 0.00000 -0.00000 0.00000 -0.81198 D6 1.73866 0.00000 0.00001 -0.00000 0.00000 1.73867 D7 2.95991 -0.00000 0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D13 3.12692 -0.00000 -0.00001 0.00000 -0.00001 3.12691 D14 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00001 -0.00000 0.00001 -3.13007 D19 0.00830 0.00000 0.00001 -0.00000 0.00001 0.00831 D20 -0.87343 -0.00000 -0.00002 -0.00000 -0.00002 -0.87345 D21 -3.02864 -0.00000 -0.00002 -0.00000 -0.00002 -3.02866 D22 1.18404 -0.00000 -0.00002 -0.00000 -0.00002 1.18402 D23 2.24969 -0.00000 -0.00003 0.00000 -0.00003 2.24967 D24 0.09449 -0.00000 -0.00003 -0.00000 -0.00003 0.09446 D25 -1.97601 -0.00000 -0.00003 -0.00000 -0.00003 -1.97604 D26 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D27 -3.12647 -0.00000 -0.00002 0.00000 -0.00001 -3.12648 D28 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 0.00000 0.00001 0.00000 0.00001 -3.14022 D30 1.14688 0.00000 0.00001 0.00000 0.00001 1.14689 D31 -1.35766 0.00000 0.00001 0.00000 0.00001 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00000 0.00001 -2.66591 D33 -3.02297 0.00000 0.00001 0.00000 0.00001 -3.02295 D34 0.75568 0.00000 0.00001 0.00000 0.00002 0.75569 D35 -0.55258 -0.00000 0.00001 0.00000 0.00001 -0.55257 D36 -0.92707 0.00000 0.00001 0.00000 0.00001 -0.92706 D37 2.85157 0.00000 0.00001 0.00000 0.00002 2.85159 D38 1.54332 -0.00000 0.00001 0.00000 0.00001 1.54333 D39 -0.04049 -0.00000 -0.00001 -0.00000 -0.00001 -0.04050 D40 -2.56440 -0.00000 -0.00001 -0.00000 -0.00001 -2.56441 D41 2.45190 0.00000 -0.00001 -0.00000 -0.00001 2.45188 D42 -0.07201 -0.00000 -0.00001 -0.00000 -0.00002 -0.07203 D43 0.09912 -0.00000 0.00001 0.00000 0.00001 0.09913 D44 2.67042 0.00000 0.00001 0.00000 0.00001 2.67043 D45 -2.35890 -0.00000 0.00001 0.00000 0.00001 -2.35889 D46 0.21240 0.00000 0.00001 0.00000 0.00001 0.21241 D47 -2.86200 -0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 0.00000 0.00001 0.00000 0.00001 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 0.00000 -0.26755 D50 2.88825 0.00000 0.00001 0.00000 0.00001 2.88826 D51 2.30849 -0.00000 -0.00000 -0.00000 -0.00000 2.30849 D52 -0.81889 0.00000 0.00000 0.00000 0.00001 -0.81888 D53 0.04938 0.00000 -0.00000 -0.00000 -0.00000 0.04938 D54 3.05221 0.00000 -0.00000 -0.00000 -0.00000 3.05221 D55 -2.50199 -0.00000 -0.00001 -0.00000 -0.00001 -2.50200 D56 0.50084 -0.00000 -0.00001 -0.00000 -0.00001 0.50084 D57 1.21320 0.00000 -0.00001 -0.00000 -0.00001 1.21319 D58 -2.06715 0.00000 -0.00001 -0.00000 -0.00001 -2.06716 D59 -0.20897 0.00000 -0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 0.00000 2.31512 D62 -0.03896 -0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00001 -0.02149 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00001 2.92453 D67 -2.84298 -0.00000 -0.00000 0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 0.00000 -0.00000 -2.46801 D71 -0.26245 0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 0.00000 0.00001 0.00000 0.00001 2.75476 D74 -0.24312 0.00000 0.00000 0.00000 0.00001 -0.24312 D75 -0.10103 -0.00000 -0.00005 0.00000 -0.00004 -0.10107 D76 3.01426 0.00000 -0.00003 0.00000 -0.00003 3.01423 D77 1.23578 -0.00000 -0.00004 0.00000 -0.00004 1.23574 D78 -1.93211 -0.00000 -0.00003 0.00000 -0.00003 -1.93214 D79 -2.69640 -0.00000 -0.00004 0.00001 -0.00004 -2.69644 D80 0.41889 0.00000 -0.00003 0.00000 -0.00003 0.41886 D81 0.00602 -0.00000 0.00000 -0.00000 0.00000 0.00602 D82 -3.13553 -0.00000 -0.00001 -0.00000 -0.00001 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00001 3.14117 D84 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D85 -3.13148 -0.00000 0.00001 0.00004 0.00004 -3.13144 D86 0.01013 -0.00000 0.00001 0.00004 0.00005 0.01017 D87 0.01006 -0.00000 0.00001 0.00004 0.00005 0.01012 D88 -3.13151 0.00000 0.00002 0.00004 0.00006 -3.13146 D89 -3.14109 0.00000 0.00001 0.00000 0.00001 -3.14108 D90 0.00126 0.00000 0.00000 0.00001 0.00001 0.00127 D91 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 0.00000 0.00000 -3.14035 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00001 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 D95 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.708477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714777 5.283743 7.309045 2 9 0 -1.130365 7.886326 3.768883 3 9 0 3.826277 9.716510 3.933275 4 8 0 3.137635 5.680851 4.877206 5 1 0 3.380812 5.430046 3.960016 6 7 0 5.335963 7.391606 0.973736 7 7 0 4.510257 5.992795 2.527555 8 7 0 5.002907 7.110381 3.114396 9 7 0 2.012572 7.549082 8.470229 10 7 0 -0.431784 9.366576 15.445808 11 6 0 4.730249 6.212081 1.245480 12 6 0 5.485305 7.930071 2.170510 13 6 0 4.930809 7.266212 4.557785 14 6 0 3.525317 6.992674 5.056355 15 6 0 2.377720 8.046686 4.914701 16 6 0 1.040000 7.523734 4.556898 17 6 0 0.084634 8.353367 4.103928 18 6 0 0.277554 9.784800 4.203482 19 6 0 1.553435 10.216494 4.185604 20 6 0 2.587028 9.398809 4.376355 21 6 0 3.030334 7.621058 6.288092 22 6 0 2.280723 6.932603 7.358749 23 6 0 1.075137 5.487438 8.887474 24 6 0 1.326164 6.745626 9.353967 25 6 0 0.940858 7.293134 10.667811 26 6 0 0.253439 6.519199 11.609387 27 6 0 -0.101764 7.047205 12.837650 28 6 0 0.228727 8.370361 13.146688 29 6 0 0.915444 9.153490 12.215182 30 6 0 1.265598 8.614971 10.988926 31 6 0 -0.136846 8.921804 14.418790 32 1 0 4.443837 5.496621 0.488055 33 1 0 5.924471 8.890463 2.396139 34 1 0 0.834938 6.468751 4.676320 35 1 0 -0.580566 10.403758 4.459053 36 1 0 3.635155 8.426714 6.690385 37 1 0 0.561095 4.674054 9.376880 38 1 0 -0.009822 5.491646 11.387377 39 1 0 -0.634089 6.439711 13.560197 40 1 0 1.171375 10.179025 12.455062 41 1 0 1.797385 9.215166 10.261697 42 1 0 5.269823 8.266242 4.808514 43 1 0 5.592484 6.534108 5.027359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234598 0.000000 3 F 5.958496 5.286294 0.000000 4 O 2.845358 4.930347 4.201402 0.000000 5 H 3.743404 5.140094 4.309632 0.981466 0.000000 6 N 7.595539 7.061940 4.055022 4.795457 4.072861 7 N 5.583916 6.078074 4.038556 2.739026 1.908999 8 N 5.634135 6.216708 2.974378 2.937736 2.483906 9 N 2.562965 5.665195 5.345205 4.203078 5.167631 10 N 9.353297 11.791087 12.279738 11.748220 12.726177 11 C 6.835328 6.596776 4.508041 4.001007 3.130697 12 C 6.901049 6.806159 3.008502 4.230455 3.725768 13 C 4.673593 6.143674 2.759341 2.414720 2.476151 14 C 3.357545 4.912389 2.961616 1.379591 1.914327 15 C 3.715673 3.693950 2.418642 2.485166 2.960476 16 C 3.612090 2.337290 3.600072 2.810495 3.196748 17 C 4.727868 1.344100 3.985872 4.130510 4.408096 18 C 5.654170 2.403188 3.559651 5.047411 5.352884 19 C 5.840715 3.578564 2.340826 4.853871 5.128380 20 C 5.127890 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871159 3.251093 2.401357 3.216101 22 C 1.743991 5.043039 4.676831 2.908477 3.875469 23 C 1.715246 6.067856 7.070920 4.513708 5.440522 24 C 2.543585 6.207164 6.667880 4.945358 5.920054 25 C 3.989726 7.227520 7.717018 6.399718 7.376923 26 C 4.706888 8.078208 9.050451 7.371816 8.335442 27 C 6.080714 9.165406 10.091709 8.702258 9.672431 28 C 6.768577 9.488132 9.982057 9.169490 10.147711 29 C 6.299528 8.782425 8.796586 8.416843 9.385619 30 C 4.984011 7.642027 7.586348 7.033257 8.001466 31 C 8.198321 10.746153 11.237612 10.595651 11.573774 32 H 7.349761 6.895379 5.482553 4.583094 3.631661 33 H 7.407199 7.256957 2.729022 4.921764 4.570601 34 H 3.018212 2.587542 4.477518 2.442039 2.841387 35 H 6.293299 2.667597 4.490994 6.025423 6.378038 36 H 3.734816 5.615814 3.049878 3.327898 4.061972 37 H 2.445127 6.680520 8.106825 5.281976 6.153434 38 H 4.432861 8.064214 9.387692 7.233575 8.164918 39 H 6.777193 9.910036 11.104500 9.497163 10.454776 40 H 7.123241 9.273843 8.937745 9.029045 9.979991 41 H 4.917424 7.245285 6.664583 6.578784 7.519678 42 H 5.271272 6.495196 2.225566 3.351894 3.511740 43 H 4.669701 6.972012 3.800551 2.603244 2.692520 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201654 6.631428 6.149756 0.000000 10 N 15.703766 14.236834 13.663455 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833922 15.435244 12 C 1.320800 2.198008 1.339970 7.203575 14.605103 13 C 3.609055 2.433165 1.453565 4.889104 12.317385 14 C 4.483900 2.892179 2.443017 3.775251 11.368148 15 C 4.971069 3.803242 3.318037 3.608701 10.979055 16 C 5.595694 4.301708 4.237487 4.032456 11.141391 17 C 6.188662 5.257699 5.168519 4.840290 11.398752 18 C 6.461125 5.924847 5.537832 5.119946 11.272443 19 C 5.709956 5.415862 4.763851 5.067929 11.465411 20 C 4.812829 4.326408 3.558920 4.528939 11.473756 21 C 5.797495 4.356955 3.771496 2.408888 9.944690 22 C 7.093205 5.403194 5.045436 1.298976 8.870313 23 C 9.187368 7.245965 7.168664 2.302879 7.767256 24 C 9.312574 7.570014 7.251464 1.377567 6.860779 25 C 10.644328 8.983054 8.578328 2.458343 5.386331 26 C 11.819907 10.043768 9.750477 3.742929 4.826512 27 C 13.055264 11.343746 10.981954 4.878183 3.505836 28 C 13.237166 11.694029 11.181557 5.072068 2.591268 29 C 12.207183 10.805684 10.183612 4.219300 3.506761 30 C 10.879730 9.433898 8.845309 2.835124 4.828024 31 C 14.596664 13.098707 12.549407 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201315 33 H 2.148521 3.227035 2.129288 7.348253 14.523173 34 H 5.900849 4.283889 4.497028 4.116756 11.224253 35 H 7.498387 7.007408 6.620393 5.564447 11.036606 36 H 6.053450 4.900910 4.048601 2.563368 9.699525 37 H 10.039785 8.015499 8.055066 3.345832 7.735467 38 H 11.858801 9.958851 9.807648 4.102789 5.627077 39 H 13.963045 12.181266 11.888662 5.843227 3.487548 40 H 12.527344 11.279542 10.552026 4.848001 3.489234 41 H 10.105103 8.806833 8.111066 2.455911 5.645098 42 H 3.933813 3.308819 2.068162 4.952995 12.119038 43 H 4.151260 2.777275 2.083055 5.069447 12.363606 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612253 1.516181 0.000000 15 C 4.728990 4.147441 2.693472 1.564604 0.000000 16 C 5.128728 5.061689 3.899321 2.590035 1.480201 17 C 5.859826 5.751916 4.987314 3.820589 2.451459 18 C 6.429665 5.890133 5.302980 4.367072 2.817369 19 C 5.896762 4.974730 4.499926 3.878085 2.432919 20 C 4.954897 3.927207 3.173987 2.670631 1.470328 21 C 5.504804 4.803838 2.594549 1.468690 1.579009 22 C 6.625058 6.179168 3.870355 2.617946 2.687743 23 C 8.502060 8.398431 6.064359 4.790259 4.901979 24 C 8.810223 8.384714 6.022278 4.833919 4.744008 25 C 10.213153 9.657216 7.297455 6.185316 5.977516 26 C 11.293658 10.883721 8.494757 7.339726 7.187810 27 C 12.586667 12.074050 9.691796 8.585292 8.361814 28 C 12.905837 12.177929 9.853831 8.844151 8.514021 29 C 11.980776 11.102965 8.849898 7.920187 7.527303 30 C 10.616611 9.799974 7.524128 6.552372 6.201289 31 C 14.302703 13.513419 11.209885 10.236609 9.869984 32 H 1.080558 3.136397 4.464448 4.893998 5.510613 33 H 3.150224 1.079874 2.880672 4.053924 4.431090 34 H 5.197114 5.480918 4.174464 2.767139 2.219658 35 H 7.490124 6.939118 6.342649 5.371270 3.809838 36 H 5.979199 4.909071 2.751993 2.176829 2.208759 37 H 9.266447 9.315646 7.002668 5.729707 5.880971 38 H 11.218083 11.004225 8.614072 7.404872 7.356910 39 H 13.434292 13.015112 10.615772 9.482708 9.295051 40 H 12.411969 11.377162 9.218721 8.392541 7.928379 41 H 9.945470 8.984405 6.793480 5.917837 5.503863 42 H 4.148003 2.668054 1.085291 2.174098 2.902368 43 H 3.892270 3.181476 1.092836 2.117617 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639684 3.739518 4.074944 3.652119 2.647954 22 C 3.120769 4.175553 4.701427 4.624039 3.882096 23 C 4.785565 5.663653 6.406499 6.685830 6.159126 24 C 4.868184 5.629311 6.071544 6.229812 5.779774 25 C 6.116066 6.703863 6.959591 7.137247 6.835654 26 C 7.166964 7.728168 8.093958 8.394792 8.127395 27 C 8.372668 8.832820 9.065713 9.361729 9.184398 28 C 8.669455 9.043925 9.054499 9.244679 9.139915 29 C 7.830769 8.192856 8.061810 8.124723 8.018827 30 C 6.527840 6.990445 6.956075 6.995207 6.788717 31 C 10.029780 10.332887 10.260068 10.452337 10.416214 32 H 5.678976 6.343357 7.039232 6.656087 5.813233 33 H 5.513156 6.108086 5.996166 4.905762 3.913847 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393329 4.393468 3.716288 2.719977 37 H 5.619809 6.447355 7.277648 7.658507 7.171678 38 H 7.203260 7.826046 8.373894 8.754056 8.435875 39 H 9.221555 9.674693 9.978418 10.340810 10.172257 40 H 8.333597 8.617162 8.309206 8.278364 8.238830 41 H 5.998276 6.449367 6.271868 6.162878 5.940918 42 H 4.301864 5.233566 5.253078 4.242998 2.943953 43 H 4.682499 5.873571 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102574 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407023 3.777032 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795063 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127836 3.772776 2.484192 1.398508 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336533 7.344899 9.049777 9.480732 10.914474 33 H 5.013454 6.460466 8.788291 8.611395 9.788178 34 H 2.957259 3.082349 4.330645 4.711512 6.048867 35 H 4.911965 5.352021 6.820738 6.401385 7.109106 36 H 1.084771 2.124515 4.474397 3.905402 4.936006 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725191 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650650 3.402159 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143076 42 H 2.760566 4.149339 6.477272 6.206921 7.349710 43 H 3.055408 4.069636 6.033442 6.079947 7.350404 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647949 12.780757 11.405858 33 H 11.075533 12.195830 12.177287 11.026021 9.778394 34 H 6.957593 8.235249 8.702341 8.003046 6.681372 35 H 8.180015 9.038616 8.959055 7.997422 7.017644 36 H 6.266673 7.325058 7.300053 6.200679 4.911996 37 H 2.912610 4.248312 5.290048 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629492 9.736890 9.744159 8.637509 7.372444 43 H 8.475182 9.679275 9.902788 8.966641 7.654555 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093441 5.613444 6.080071 0.000000 35 H 10.079158 8.068051 6.990078 4.187498 0.000000 36 H 8.614020 6.907119 4.888413 3.966269 5.163318 37 H 6.629582 9.734655 9.760874 5.038967 7.636617 38 H 4.579474 11.774137 11.296467 6.834225 8.512125 39 H 2.673054 14.055449 13.177902 9.004563 9.927102 40 H 2.673625 13.260587 11.199744 8.624856 8.188771 41 H 4.594424 10.786814 8.888491 6.298058 6.382639 42 H 11.046231 5.198020 2.576387 4.787135 6.238442 43 H 11.257232 4.795941 3.547668 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630401 2.244215 0.000000 39 H 8.328802 4.695333 2.451466 0.000000 40 H 6.509402 6.336588 4.950424 4.296916 0.000000 41 H 4.093083 4.788842 4.289260 4.949275 2.476240 42 H 2.497865 7.479700 8.880004 10.713746 8.884014 43 H 3.190415 6.906012 8.539460 10.563543 9.380959 41 42 43 41 H 0.000000 42 H 6.534178 0.000000 43 H 6.999224 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196595 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133533380 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000047 0.000036 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. B after Tr= -0.000035 0.000028 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2259 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2576 1358. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001026 0.000000053 -0.000000426 2 9 0.000000549 0.000001916 -0.000000448 3 9 0.000001600 -0.000000135 0.000000494 4 8 -0.000000456 -0.000000032 -0.000000288 5 1 -0.000000524 -0.000000029 -0.000000112 6 7 0.000000820 -0.000000386 0.000000562 7 7 -0.000000198 -0.000000520 0.000000018 8 7 0.000000446 -0.000000366 0.000000367 9 7 -0.000000360 -0.000000216 -0.000000188 10 7 -0.000000419 -0.000000434 -0.000000307 11 6 0.000000283 -0.000000052 0.000000121 12 6 0.000000892 -0.000000759 0.000000294 13 6 0.000000074 -0.000000839 0.000000480 14 6 -0.000000190 -0.000000326 0.000000129 15 6 0.000000624 0.000000066 0.000000133 16 6 0.000000080 0.000001034 -0.000000245 17 6 0.000001001 0.000001505 -0.000000086 18 6 0.000001389 0.000001208 0.000000123 19 6 0.000001221 0.000000913 0.000000316 20 6 0.000001057 0.000000140 0.000000511 21 6 0.000000151 -0.000000349 0.000000207 22 6 -0.000000388 -0.000000055 -0.000000072 23 6 -0.000001082 0.000000176 -0.000000619 24 6 -0.000000766 0.000000035 -0.000000190 25 6 -0.000000653 -0.000000011 -0.000000250 26 6 -0.000001161 0.000000063 -0.000000565 27 6 -0.000001136 0.000000232 -0.000000264 28 6 -0.000000636 -0.000000266 -0.000000055 29 6 -0.000000146 -0.000000342 0.000000284 30 6 -0.000000138 -0.000000489 -0.000000011 31 6 -0.000000528 -0.000000166 -0.000000051 32 1 0.000000025 0.000000090 0.000000006 33 1 0.000001208 -0.000000906 0.000000827 34 1 -0.000000137 0.000000928 -0.000000403 35 1 0.000001717 0.000001557 0.000000043 36 1 0.000000459 -0.000000662 0.000000361 37 1 -0.000001649 0.000000251 -0.000000720 38 1 -0.000001623 0.000000181 -0.000000705 39 1 -0.000001494 0.000000126 -0.000000637 40 1 0.000000336 -0.000000554 0.000000295 41 1 0.000000271 -0.000000405 0.000000184 42 1 0.000000571 -0.000000943 0.000000556 43 1 -0.000000062 -0.000001233 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000663 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 0.000000072 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 31 32 DE= -2.32D-11 DEPred=-5.71D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00245 0.00269 0.00333 0.00558 0.01048 Eigenvalues --- 0.01287 0.01519 0.01559 0.01568 0.01803 Eigenvalues --- 0.01865 0.01886 0.01944 0.02069 0.02092 Eigenvalues --- 0.02119 0.02167 0.02171 0.02204 0.02217 Eigenvalues --- 0.02234 0.02242 0.02265 0.02281 0.02395 Eigenvalues --- 0.02413 0.02475 0.02534 0.02603 0.02618 Eigenvalues --- 0.02857 0.03563 0.04036 0.05197 0.05628 Eigenvalues --- 0.05734 0.05817 0.06177 0.06500 0.07435 Eigenvalues --- 0.08473 0.08608 0.09220 0.10224 0.12411 Eigenvalues --- 0.13032 0.14624 0.15709 0.15861 0.15947 Eigenvalues --- 0.15984 0.16001 0.16003 0.16014 0.16151 Eigenvalues --- 0.16490 0.17598 0.19540 0.19927 0.21072 Eigenvalues --- 0.22007 0.22369 0.22824 0.22908 0.23932 Eigenvalues --- 0.23988 0.24266 0.24360 0.24451 0.24987 Eigenvalues --- 0.25169 0.25769 0.25969 0.27105 0.28378 Eigenvalues --- 0.29157 0.29904 0.30768 0.31821 0.32431 Eigenvalues --- 0.33233 0.34011 0.34430 0.35004 0.35136 Eigenvalues --- 0.35300 0.35336 0.35407 0.35431 0.35474 Eigenvalues --- 0.35513 0.35638 0.35686 0.35794 0.35900 Eigenvalues --- 0.35993 0.36241 0.36787 0.40468 0.42183 Eigenvalues --- 0.42749 0.42797 0.43372 0.46010 0.46455 Eigenvalues --- 0.46837 0.47476 0.48267 0.49395 0.49989 Eigenvalues --- 0.50815 0.51649 0.52053 0.52371 0.52962 Eigenvalues --- 0.55226 0.56378 0.56634 0.58746 0.60681 Eigenvalues --- 0.65015 0.67044 1.31609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.95745729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.45288116D-03 Quartic linear search produced a step of -0.41310. Iteration 1 RMS(Cart)= 0.00005078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 0.00000 -0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 -0.00000 1.96042 A19 1.87455 0.00000 0.00000 -0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 0.00000 2.00538 A24 2.12777 0.00000 -0.00000 0.00000 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0.00000 0.00001 -3.02865 D22 1.18402 0.00000 0.00001 0.00000 0.00001 1.18404 D23 2.24967 0.00000 0.00001 0.00000 0.00001 2.24968 D24 0.09446 0.00000 0.00001 0.00000 0.00002 0.09447 D25 -1.97604 0.00000 0.00001 0.00000 0.00002 -1.97603 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00001 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 -0.00000 0.00000 -0.00000 -3.14022 D30 1.14689 -0.00000 -0.00000 0.00000 -0.00000 1.14689 D31 -1.35765 -0.00000 -0.00001 0.00000 -0.00000 -1.35765 D32 -2.66591 -0.00000 -0.00000 0.00000 -0.00000 -2.66591 D33 -3.02295 -0.00000 -0.00001 0.00000 -0.00000 -3.02296 D34 0.75569 -0.00000 -0.00001 0.00000 -0.00001 0.75569 D35 -0.55257 -0.00000 -0.00000 0.00000 -0.00000 -0.55257 D36 -0.92706 -0.00000 -0.00000 0.00000 -0.00000 -0.92706 D37 2.85159 -0.00000 -0.00001 0.00000 -0.00001 2.85159 D38 1.54333 0.00000 -0.00000 0.00000 -0.00000 1.54332 D39 -0.04050 0.00000 0.00000 -0.00000 0.00000 -0.04050 D40 -2.56441 0.00000 0.00001 -0.00000 0.00000 -2.56441 D41 2.45188 0.00000 0.00001 -0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00001 -0.00000 0.00001 -0.07203 D43 0.09913 -0.00000 -0.00000 0.00000 -0.00000 0.09913 D44 2.67043 -0.00000 -0.00000 0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 0.00000 -0.00000 -2.35889 D46 0.21241 -0.00000 -0.00000 0.00000 -0.00000 0.21240 D47 -2.86200 -0.00000 -0.00000 -0.00000 -0.00000 -2.86200 D48 0.29381 -0.00000 -0.00000 0.00000 -0.00000 0.29381 D49 -0.26755 0.00000 -0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 -0.00000 0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00000 -0.00000 2.30849 D52 -0.81888 -0.00000 -0.00000 0.00000 -0.00000 -0.81888 D53 0.04938 0.00000 0.00000 0.00000 0.00000 0.04938 D54 3.05221 0.00000 0.00000 0.00000 0.00000 3.05221 D55 -2.50200 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00000 0.00001 1.21319 D58 -2.06716 -0.00000 0.00000 0.00000 0.00000 -2.06716 D59 -0.20897 -0.00000 -0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31512 -0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 0.00000 -0.26246 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75476 -0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 -0.00000 0.00000 -0.00000 -0.24312 D75 -0.10107 0.00000 0.00002 -0.00001 0.00001 -0.10106 D76 3.01423 0.00000 0.00001 0.00000 0.00001 3.01425 D77 1.23574 0.00000 0.00002 -0.00001 0.00001 1.23575 D78 -1.93214 0.00000 0.00001 0.00000 0.00001 -1.93213 D79 -2.69644 -0.00000 0.00002 -0.00001 0.00001 -2.69643 D80 0.41886 0.00000 0.00001 0.00000 0.00001 0.41888 D81 0.00602 0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D83 3.14117 -0.00000 -0.00000 -0.00001 -0.00001 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00000 -0.00039 D85 -3.13144 -0.00000 -0.00002 -0.00007 -0.00009 -3.13153 D86 0.01017 -0.00000 -0.00002 -0.00007 -0.00009 0.01009 D87 0.01012 -0.00000 -0.00002 -0.00007 -0.00009 0.01002 D88 -3.13146 -0.00000 -0.00002 -0.00007 -0.00009 -3.13155 D89 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D90 0.00127 -0.00000 -0.00000 -0.00001 -0.00001 0.00126 D91 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00001 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.164785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714819 5.283733 7.309060 2 9 0 -1.130376 7.886283 3.768915 3 9 0 3.826249 9.716513 3.933256 4 8 0 3.137655 5.680851 4.877208 5 1 0 3.380827 5.430050 3.960016 6 7 0 5.335962 7.391615 0.973727 7 7 0 4.510257 5.992808 2.527550 8 7 0 5.002905 7.110397 3.114388 9 7 0 2.012578 7.549084 8.470228 10 7 0 -0.431797 9.366585 15.445799 11 6 0 4.730248 6.212091 1.245474 12 6 0 5.485304 7.930083 2.170499 13 6 0 4.930811 7.266231 4.557776 14 6 0 3.525324 6.992678 5.056354 15 6 0 2.377716 8.046679 4.914704 16 6 0 1.039999 7.523713 4.556912 17 6 0 0.084621 8.353336 4.103948 18 6 0 0.277528 9.784771 4.203499 19 6 0 1.553405 10.216477 4.185609 20 6 0 2.587007 9.398802 4.376351 21 6 0 3.030341 7.621061 6.288092 22 6 0 2.280741 6.932601 7.358753 23 6 0 1.075172 5.487430 8.887486 24 6 0 1.326177 6.745625 9.353969 25 6 0 0.940861 7.293137 10.667809 26 6 0 0.253358 6.519232 11.609348 27 6 0 -0.101849 7.047239 12.837609 28 6 0 0.228722 8.370368 13.146682 29 6 0 0.915519 9.153467 12.215211 30 6 0 1.265677 8.614947 10.988957 31 6 0 -0.136855 8.921813 14.418782 32 1 0 4.443837 5.496629 0.488052 33 1 0 5.924469 8.890477 2.396126 34 1 0 0.834948 6.468729 4.676339 35 1 0 -0.580596 10.403722 4.459076 36 1 0 3.635158 8.426721 6.690381 37 1 0 0.561146 4.674039 9.376899 38 1 0 -0.009972 5.491703 11.387308 39 1 0 -0.634240 6.439770 13.560128 40 1 0 1.171510 10.178982 12.455118 41 1 0 1.797526 9.215120 10.261755 42 1 0 5.269813 8.266267 4.808500 43 1 0 5.592497 6.534137 5.027351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234600 0.000000 3 F 5.958500 5.286292 0.000000 4 O 2.845359 4.930348 4.201402 0.000000 5 H 3.743406 5.140093 4.309627 0.981466 0.000000 6 N 7.595543 7.061961 4.055021 4.795460 4.072863 7 N 5.583914 6.078073 4.038547 2.739024 1.908997 8 N 5.634135 6.216715 2.974375 2.937736 2.483906 9 N 2.562965 5.665175 5.345209 4.203080 5.167632 10 N 9.353297 11.791053 12.279741 11.748222 12.726179 11 C 6.835330 6.596786 4.508033 4.001008 3.130697 12 C 6.901053 6.806179 3.008506 4.230458 3.725770 13 C 4.673592 6.143676 2.759341 2.414721 2.476152 14 C 3.357545 4.912389 2.961618 1.379591 1.914326 15 C 3.715675 3.693951 2.418643 2.485167 2.960475 16 C 3.612092 2.337290 3.600071 2.810496 3.196747 17 C 4.727870 1.344100 3.985871 4.130511 4.408095 18 C 5.654172 2.403188 3.559651 5.047412 5.352883 19 C 5.840716 3.578564 2.340826 4.853871 5.128377 20 C 5.127893 4.059019 1.353881 3.791732 4.068720 21 C 2.869856 4.871157 3.251099 2.401358 3.216101 22 C 1.743991 5.043032 4.676836 2.908478 3.875470 23 C 1.715246 6.067843 7.070924 4.513709 5.440524 24 C 2.543585 6.207140 6.667883 4.945360 5.920056 25 C 3.989726 7.227488 7.717021 6.399721 7.376925 26 C 4.706889 8.078115 9.050444 7.371821 8.335446 27 C 6.080715 9.165319 10.091703 8.702263 9.672435 28 C 6.768577 9.488098 9.982060 9.169492 10.147713 29 C 6.299527 8.782447 8.796599 8.416842 9.385618 30 C 4.984011 7.642057 7.586363 7.033257 8.001466 31 C 8.198321 10.746119 11.237615 10.595653 11.573776 32 H 7.349763 6.895387 5.482543 4.583094 3.631661 33 H 7.407204 7.256983 2.729036 4.921768 4.570604 34 H 3.018213 2.587543 4.477517 2.442040 2.841386 35 H 6.293300 2.667598 4.490994 6.025424 6.378037 36 H 3.734815 5.615813 3.049888 3.327898 4.061972 37 H 2.445127 6.680512 8.106829 5.281977 6.153436 38 H 4.432862 8.064071 9.387678 7.233583 8.164924 39 H 6.777193 9.909914 11.104489 9.497170 10.454781 40 H 7.123240 9.273903 8.937765 9.029043 9.979990 41 H 4.917423 7.245370 6.664608 6.578780 7.519675 42 H 5.271270 6.495194 2.225566 3.351894 3.511740 43 H 4.669699 6.972014 3.800552 2.603246 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631427 6.149758 0.000000 10 N 15.703770 14.236834 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433166 1.453566 4.889107 12.317389 14 C 4.483904 2.892176 2.443018 3.775252 11.368149 15 C 4.971078 3.803238 3.318038 3.608694 10.979047 16 C 5.595709 4.301706 4.237491 4.032442 11.141374 17 C 6.188681 5.257697 5.168525 4.840272 11.398725 18 C 6.461143 5.924845 5.537836 5.119929 11.272415 19 C 5.709970 5.415858 4.763853 5.067917 11.465393 20 C 4.812837 4.326402 3.558921 4.528935 11.473748 21 C 5.797499 4.356952 3.771496 2.408888 9.944690 22 C 7.093210 5.403192 5.045436 1.298976 8.870312 23 C 9.187373 7.245965 7.168666 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983054 8.578331 2.458343 5.386331 26 C 11.819912 10.043772 9.750488 3.742930 4.826512 27 C 13.055270 11.343750 10.981964 4.878183 3.505836 28 C 13.237170 11.694029 11.181560 5.072068 2.591268 29 C 12.207186 10.805679 10.183607 4.219299 3.506762 30 C 10.879733 9.433893 8.845303 2.835123 4.828024 31 C 14.596668 13.098707 12.549410 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348261 14.523181 34 H 5.900863 4.283888 4.497032 4.116743 11.224236 35 H 7.498406 7.007406 6.620397 5.564427 11.036570 36 H 6.053453 4.900907 4.048600 2.563371 9.699527 37 H 10.039790 8.015498 8.055067 3.345832 7.735468 38 H 11.858808 9.958860 9.807666 4.102789 5.627077 39 H 13.963051 12.181273 11.888676 5.843227 3.487547 40 H 12.527346 11.279534 10.552016 4.848000 3.489234 41 H 10.105105 8.806823 8.111052 2.455909 5.645099 42 H 3.933811 3.308818 2.068162 4.952997 12.119042 43 H 4.151259 2.777281 2.083056 5.069451 12.363613 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612258 1.516181 0.000000 15 C 4.728992 4.147452 2.693471 1.564604 0.000000 16 C 5.128734 5.061703 3.899322 2.590035 1.480202 17 C 5.859834 5.751934 4.987315 3.820589 2.451459 18 C 6.429671 5.890152 5.302980 4.367073 2.817369 19 C 5.896764 4.974745 4.499925 3.878084 2.432918 20 C 4.954897 3.927218 3.173986 2.670632 1.470328 21 C 5.504805 4.803843 2.594548 1.468690 1.579007 22 C 6.625059 6.179173 3.870355 2.617946 2.687741 23 C 8.502062 8.398436 6.064360 4.790260 4.901977 24 C 8.810225 8.384719 6.022282 4.833920 4.744002 25 C 10.213154 9.657222 7.297460 6.185318 5.977507 26 C 11.293660 10.883732 8.494776 7.339730 7.187785 27 C 12.586669 12.074060 9.691813 8.585295 8.361791 28 C 12.905838 12.177935 9.853835 8.844152 8.514013 29 C 11.980776 11.102965 8.849889 7.920185 7.527311 30 C 10.616612 9.799974 7.524116 6.552370 6.201300 31 C 14.302704 13.513424 11.209889 10.236610 9.869976 32 H 1.080558 3.136397 4.464448 4.893998 5.510613 33 H 3.150224 1.079874 2.880671 4.053930 4.431104 34 H 5.197121 5.480931 4.174465 2.767139 2.219658 35 H 7.490132 6.939137 6.342649 5.371270 3.809838 36 H 5.979199 4.909075 2.751991 2.176829 2.208760 37 H 9.266450 9.315651 7.002669 5.729707 5.880970 38 H 11.218085 11.004241 8.614104 7.404878 7.356871 39 H 13.434295 13.015125 10.615797 9.482713 9.295020 40 H 12.411968 11.377159 9.218701 8.392537 7.928398 41 H 9.945469 8.984400 6.793453 5.917832 5.503892 42 H 4.148002 2.668053 1.085291 2.174098 2.902365 43 H 3.892273 3.181471 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739516 4.074943 3.652118 2.647955 22 C 3.120764 4.175546 4.701422 4.624035 3.882096 23 C 4.785557 5.663643 6.406490 6.685824 6.159125 24 C 4.868170 5.629291 6.071526 6.229799 5.779769 25 C 6.116049 6.703838 6.959566 7.137229 6.835646 26 C 7.166912 7.728094 8.093882 8.394739 8.127366 27 C 8.372621 8.832751 9.065642 9.361679 9.184371 28 C 8.669437 9.043898 9.054471 9.244660 9.139906 29 C 7.830782 8.192874 8.061831 8.124740 8.018840 30 C 6.527858 6.990471 6.956104 6.995230 6.788734 31 C 10.029763 10.332861 10.260040 10.452319 10.416206 32 H 5.678980 6.343363 7.039236 6.656087 5.813231 33 H 5.513175 6.108110 5.996191 4.905785 3.913865 34 H 1.081342 2.107692 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393329 4.393469 3.716289 2.719981 37 H 5.619805 6.447349 7.277643 7.658504 7.171679 38 H 7.203180 7.825933 8.373781 8.753977 8.435831 39 H 9.221491 9.674597 9.978320 10.340741 10.172220 40 H 8.333630 8.617212 8.309261 8.278407 8.238858 41 H 5.998328 6.449442 6.271951 6.162943 5.940959 42 H 4.301861 5.233564 5.253075 4.242995 2.943949 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407023 3.777032 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795063 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398508 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344899 9.049778 9.480733 10.914474 33 H 5.013461 6.460473 8.788297 8.611403 9.788186 34 H 2.957257 3.082344 4.330637 4.711497 6.048850 35 H 4.911962 5.352014 6.820727 6.401362 7.109074 36 H 1.084771 2.124515 4.474398 3.905404 4.936009 37 H 4.931794 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477273 6.206924 7.349715 43 H 3.055406 4.069636 6.033445 6.079953 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647948 12.780758 11.405860 33 H 11.075548 12.195844 12.177295 11.026023 9.778396 34 H 6.957543 8.235205 8.702325 8.003056 6.681387 35 H 8.179922 9.038528 8.959019 7.997446 7.017677 36 H 6.266684 7.325067 7.300056 6.200673 4.911989 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736908 9.744163 8.637498 7.372431 43 H 8.475217 9.679306 9.902795 8.966623 7.654534 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093424 5.613449 6.080088 0.000000 35 H 10.079122 8.068056 6.990104 4.187498 0.000000 36 H 8.614023 6.907119 4.888419 3.966268 5.163317 37 H 6.629583 9.734657 9.760880 5.038962 7.636610 38 H 4.579474 11.774134 11.296487 6.834148 8.511988 39 H 2.673054 14.055446 13.177920 9.004502 9.926980 40 H 2.673625 13.260589 11.199741 8.624886 8.188838 41 H 4.594424 10.786816 8.888485 6.298102 6.382736 42 H 11.046235 5.198019 2.576386 4.787133 6.238437 43 H 11.257239 4.795945 3.547660 4.770929 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630417 2.244213 0.000000 39 H 8.328815 4.695333 2.451466 0.000000 40 H 6.509391 6.336589 4.950424 4.296916 0.000000 41 H 4.093065 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479700 8.880036 10.713772 8.883993 43 H 3.190410 6.906013 8.539518 10.563590 9.380924 41 42 43 41 H 0.000000 42 H 6.534148 0.000000 43 H 6.999175 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135329808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000077 -0.000056 0.000038 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2992 2916. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001064 -0.000000010 -0.000000431 2 9 0.000000525 0.000001919 -0.000000454 3 9 0.000001198 -0.000000270 0.000000633 4 8 -0.000000533 -0.000000131 -0.000000378 5 1 -0.000000524 -0.000000084 -0.000000042 6 7 0.000000854 -0.000000362 0.000000253 7 7 -0.000000025 -0.000000238 0.000000042 8 7 0.000000448 -0.000000548 0.000000349 9 7 -0.000000341 -0.000000157 0.000000027 10 7 -0.000000431 -0.000000404 -0.000000250 11 6 0.000000148 -0.000000287 0.000000268 12 6 0.000000761 -0.000000698 0.000000707 13 6 0.000000076 -0.000000786 0.000000307 14 6 -0.000000065 -0.000000105 0.000000118 15 6 0.000000566 0.000000271 -0.000000166 16 6 0.000000213 0.000001013 -0.000000196 17 6 0.000000813 0.000001266 -0.000000089 18 6 0.000001362 0.000001242 0.000000035 19 6 0.000001784 0.000000805 0.000000338 20 6 0.000001190 0.000000276 0.000000413 21 6 0.000000328 -0.000000399 0.000000406 22 6 -0.000000544 -0.000000139 -0.000000135 23 6 -0.000001194 0.000000273 -0.000000660 24 6 -0.000000688 -0.000000036 -0.000000194 25 6 -0.000000648 -0.000000006 -0.000000236 26 6 -0.000001108 0.000000067 -0.000000590 27 6 -0.000001097 0.000000250 -0.000000233 28 6 -0.000000636 -0.000000286 -0.000000052 29 6 -0.000000206 -0.000000315 0.000000272 30 6 -0.000000191 -0.000000523 -0.000000043 31 6 -0.000000509 -0.000000216 -0.000000141 32 1 0.000000034 0.000000091 -0.000000046 33 1 0.000001232 -0.000000867 0.000000804 34 1 -0.000000156 0.000000907 -0.000000421 35 1 0.000001569 0.000001667 0.000000116 36 1 0.000000442 -0.000000568 0.000000351 37 1 -0.000001604 0.000000270 -0.000000739 38 1 -0.000001544 0.000000164 -0.000000669 39 1 -0.000001443 0.000000110 -0.000000620 40 1 0.000000297 -0.000000543 0.000000278 41 1 0.000000234 -0.000000386 0.000000176 42 1 0.000000615 -0.000000993 0.000000598 43 1 -0.000000140 -0.000001235 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000057 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 33 DE= -1.27D-11 DEPred=-3.16D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00265 0.00366 0.00571 0.01064 Eigenvalues --- 0.01285 0.01485 0.01522 0.01603 0.01801 Eigenvalues --- 0.01863 0.01892 0.01952 0.02071 0.02092 Eigenvalues --- 0.02119 0.02168 0.02171 0.02203 0.02215 Eigenvalues --- 0.02233 0.02240 0.02271 0.02295 0.02385 Eigenvalues --- 0.02404 0.02520 0.02542 0.02603 0.02638 Eigenvalues --- 0.02850 0.03577 0.04041 0.05267 0.05635 Eigenvalues --- 0.05693 0.05835 0.06218 0.06523 0.07445 Eigenvalues --- 0.08446 0.08628 0.09212 0.10197 0.12406 Eigenvalues --- 0.12987 0.14504 0.15530 0.15858 0.15950 Eigenvalues --- 0.15983 0.16000 0.16001 0.16013 0.16132 Eigenvalues --- 0.16406 0.17674 0.19543 0.19898 0.21033 Eigenvalues --- 0.21951 0.22316 0.22804 0.22920 0.23913 Eigenvalues --- 0.23948 0.24258 0.24306 0.24459 0.24986 Eigenvalues --- 0.25160 0.25753 0.25953 0.26950 0.27699 Eigenvalues --- 0.29091 0.29827 0.30427 0.31840 0.32491 Eigenvalues --- 0.33219 0.34020 0.34369 0.34979 0.35151 Eigenvalues --- 0.35280 0.35334 0.35401 0.35433 0.35474 Eigenvalues --- 0.35520 0.35630 0.35699 0.35768 0.35880 Eigenvalues --- 0.35994 0.36220 0.36810 0.40413 0.42084 Eigenvalues --- 0.42762 0.42968 0.43912 0.46022 0.46411 Eigenvalues --- 0.46871 0.47541 0.48265 0.49443 0.49742 Eigenvalues --- 0.50458 0.51537 0.51926 0.52519 0.53121 Eigenvalues --- 0.54535 0.56364 0.56875 0.58835 0.60541 Eigenvalues --- 0.65042 0.67153 1.32257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.64710473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71307 0.28693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 -0.00000 0.00000 -0.00000 2.79155 R33 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 -0.00000 0.00000 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0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 -0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81198 D6 1.73866 -0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95991 D8 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 -0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 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0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.074277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714811 5.283733 7.309057 2 9 0 -1.130375 7.886300 3.768911 3 9 0 3.826257 9.716512 3.933260 4 8 0 3.137647 5.680850 4.877205 5 1 0 3.380822 5.430048 3.960014 6 7 0 5.335965 7.391612 0.973730 7 7 0 4.510257 5.992804 2.527550 8 7 0 5.002905 7.110392 3.114389 9 7 0 2.012573 7.549083 8.470226 10 7 0 -0.431794 9.366584 15.445800 11 6 0 4.730250 6.212088 1.245474 12 6 0 5.485306 7.930079 2.170502 13 6 0 4.930809 7.266225 4.557778 14 6 0 3.525321 6.992676 5.056353 15 6 0 2.377718 8.046681 4.914703 16 6 0 1.039999 7.523721 4.556909 17 6 0 0.084624 8.353348 4.103947 18 6 0 0.277536 9.784782 4.203500 19 6 0 1.553415 10.216484 4.185612 20 6 0 2.587014 9.398805 4.376354 21 6 0 3.030340 7.621058 6.288092 22 6 0 2.280734 6.932600 7.358751 23 6 0 1.075165 5.487430 8.887483 24 6 0 1.326173 6.745625 9.353968 25 6 0 0.940859 7.293136 10.667808 26 6 0 0.253384 6.519222 11.609360 27 6 0 -0.101822 7.047229 12.837622 28 6 0 0.228722 8.370367 13.146682 29 6 0 0.915493 9.153476 12.215199 30 6 0 1.265649 8.614955 10.988945 31 6 0 -0.136853 8.921812 14.418782 32 1 0 4.443839 5.496626 0.488051 33 1 0 5.924471 8.890472 2.396130 34 1 0 0.834944 6.468737 4.676332 35 1 0 -0.580586 10.403736 4.459079 36 1 0 3.635159 8.426716 6.690382 37 1 0 0.561136 4.674041 9.376895 38 1 0 -0.009923 5.491684 11.387331 39 1 0 -0.634191 6.439752 13.560150 40 1 0 1.171463 10.178997 12.455096 41 1 0 1.797478 9.215135 10.261733 42 1 0 5.269815 8.266259 4.808504 43 1 0 5.592493 6.534128 5.027353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845359 4.930348 4.201402 0.000000 5 H 3.743407 5.140096 4.309629 0.981466 0.000000 6 N 7.595544 7.061962 4.055022 4.795459 4.072863 7 N 5.583916 6.078078 4.038550 2.739024 1.908997 8 N 5.634136 6.216716 2.974376 2.937736 2.483906 9 N 2.562965 5.665174 5.345209 4.203080 5.167633 10 N 9.353297 11.791055 12.279740 11.748223 12.726179 11 C 6.835331 6.596790 4.508036 4.001008 3.130697 12 C 6.901052 6.806178 3.008505 4.230457 3.725769 13 C 4.673591 6.143676 2.759342 2.414721 2.476152 14 C 3.357545 4.912389 2.961618 1.379591 1.914326 15 C 3.715678 3.693951 2.418643 2.485167 2.960476 16 C 3.612096 2.337290 3.600071 2.810497 3.196749 17 C 4.727873 1.344100 3.985871 4.130512 4.408098 18 C 5.654174 2.403188 3.559650 5.047413 5.352885 19 C 5.840718 3.578564 2.340826 4.853871 5.128380 20 C 5.127895 4.059019 1.353881 3.791733 4.068722 21 C 2.869856 4.871157 3.251099 2.401358 3.216102 22 C 1.743991 5.043031 4.676836 2.908479 3.875471 23 C 1.715246 6.067847 7.070924 4.513710 5.440524 24 C 2.543586 6.207143 6.667883 4.945360 5.920056 25 C 3.989726 7.227491 7.717021 6.399721 7.376925 26 C 4.706889 8.078139 9.050447 7.371821 8.335446 27 C 6.080715 9.165341 10.091706 8.702263 9.672435 28 C 6.768577 9.488101 9.982059 9.169493 10.147713 29 C 6.299528 8.782430 8.796594 8.416844 9.385619 30 C 4.984011 7.642039 7.586358 7.033258 8.001466 31 C 8.198321 10.746121 11.237614 10.595654 11.573776 32 H 7.349765 6.895393 5.482546 4.583094 3.631661 33 H 7.407203 7.256978 2.729032 4.921767 4.570603 34 H 3.018218 2.587543 4.477517 2.442040 2.841387 35 H 6.293302 2.667598 4.490994 6.025424 6.378039 36 H 3.734814 5.615813 3.049888 3.327898 4.061972 37 H 2.445127 6.680517 8.106830 5.281977 6.153436 38 H 4.432862 8.064113 9.387684 7.233583 8.164924 39 H 6.777194 9.909948 11.104493 9.497170 10.454781 40 H 7.123241 9.273873 8.937757 9.029044 9.979990 41 H 4.917423 7.245333 6.664600 6.578781 7.519676 42 H 5.271269 6.495194 2.225566 3.351894 3.511740 43 H 4.669698 6.972015 3.800552 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149758 0.000000 10 N 15.703769 14.236834 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605107 13 C 3.609055 2.433165 1.453565 4.889106 12.317387 14 C 4.483904 2.892177 2.443018 3.775252 11.368148 15 C 4.971077 3.803240 3.318038 3.608695 10.979048 16 C 5.595709 4.301709 4.237491 4.032442 11.141376 17 C 6.188682 5.257702 5.168526 4.840271 11.398726 18 C 6.461144 5.924849 5.537837 5.119927 11.272415 19 C 5.709971 5.415862 4.763855 5.067915 11.465392 20 C 4.812838 4.326405 3.558921 4.528934 11.473747 21 C 5.797499 4.356953 3.771496 2.408888 9.944689 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187373 7.245965 7.168665 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983055 8.578330 2.458343 5.386331 26 C 11.819912 10.043772 9.750485 3.742930 4.826511 27 C 13.055269 11.343750 10.981961 4.878183 3.505835 28 C 13.237170 11.694029 11.181559 5.072068 2.591268 29 C 12.207185 10.805680 10.183608 4.219299 3.506762 30 C 10.879732 9.433895 8.845305 2.835123 4.828024 31 C 14.596667 13.098707 12.549408 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348259 14.523177 34 H 5.900861 4.283889 4.497031 4.116745 11.224240 35 H 7.498408 7.007411 6.620398 5.564424 11.036569 36 H 6.053453 4.900908 4.048600 2.563371 9.699525 37 H 10.039790 8.015499 8.055067 3.345832 7.735468 38 H 11.858808 9.958859 9.807661 4.102789 5.627077 39 H 13.963051 12.181272 11.888672 5.843227 3.487547 40 H 12.527345 11.279536 10.552018 4.848000 3.489234 41 H 10.105104 8.806826 8.111056 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119039 43 H 4.151258 2.777279 2.083056 5.069451 12.363611 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728993 4.147449 2.693470 1.564603 0.000000 16 C 5.128736 5.061701 3.899322 2.590035 1.480202 17 C 5.859838 5.751933 4.987315 3.820589 2.451459 18 C 6.429675 5.890151 5.302980 4.367072 2.817369 19 C 5.896768 4.974744 4.499925 3.878085 2.432919 20 C 4.954900 3.927217 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502063 8.398435 6.064359 4.790260 4.901978 24 C 8.810225 8.384718 6.022281 4.833920 4.744003 25 C 10.213154 9.657220 7.297458 6.185317 5.977509 26 C 11.293661 10.883729 8.494770 7.339729 7.187792 27 C 12.586670 12.074057 9.691808 8.585294 8.361798 28 C 12.905839 12.177933 9.853833 8.844152 8.514014 29 C 11.980776 11.102965 8.849892 7.920185 7.527306 30 C 10.616612 9.799974 7.524120 6.552370 6.201294 31 C 14.302704 13.513422 11.209887 10.236609 9.869977 32 H 1.080558 3.136397 4.464448 4.893998 5.510615 33 H 3.150224 1.079875 2.880671 4.053929 4.431100 34 H 5.197121 5.480928 4.174465 2.767139 2.219658 35 H 7.490136 6.939135 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176829 2.208760 37 H 9.266450 9.315650 7.002667 5.729707 5.880972 38 H 11.218087 11.004237 8.614094 7.404877 7.356884 39 H 13.434296 13.015122 10.615789 9.482712 9.295030 40 H 12.411968 11.377159 9.218707 8.392538 7.928389 41 H 9.945469 8.984401 6.793461 5.917833 5.503880 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074942 3.652118 2.647955 22 C 3.120764 4.175545 4.701420 4.624035 3.882096 23 C 4.785561 5.663646 6.406492 6.685826 6.159126 24 C 4.868172 5.629293 6.071526 6.229800 5.779769 25 C 6.116052 6.703840 6.959567 7.137230 6.835647 26 C 7.166927 7.728113 8.093900 8.394752 8.127374 27 C 8.372634 8.832768 9.065658 9.361691 9.184378 28 C 8.669440 9.043900 9.054472 9.244660 9.139906 29 C 7.830773 8.192860 8.061814 8.124728 8.018832 30 C 6.527848 6.990455 6.956085 6.995216 6.788725 31 C 10.029765 10.332862 10.260040 10.452318 10.416206 32 H 5.678983 6.343368 7.039242 6.656092 5.813234 33 H 5.513170 6.108106 5.996187 4.905781 3.913861 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393468 3.716289 2.719980 37 H 5.619809 6.447353 7.277646 7.658506 7.171680 38 H 7.203205 7.825966 8.373813 8.754000 8.435844 39 H 9.221510 9.674623 9.978345 10.340759 10.172231 40 H 8.333615 8.617187 8.309232 8.278385 8.238845 41 H 5.998306 6.449409 6.271914 6.162914 5.940942 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344900 9.049780 9.480734 10.914475 33 H 5.013459 6.460471 8.788295 8.611401 9.788183 34 H 2.957258 3.082345 4.330642 4.711502 6.048854 35 H 4.911961 5.352012 6.820728 6.401363 7.109075 36 H 1.084771 2.124515 4.474397 3.905403 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206922 7.349712 43 H 3.055406 4.069637 6.033443 6.079952 7.350410 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928500 13.250634 13.647950 12.780758 11.405860 33 H 11.075543 12.195839 12.177292 11.026021 9.778394 34 H 6.957559 8.235219 8.702329 8.003051 6.681380 35 H 8.179943 9.038547 8.959019 7.997425 7.017654 36 H 6.266680 7.325064 7.300055 6.200675 4.911991 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629505 9.736901 9.744161 8.637500 7.372434 43 H 8.475206 9.679297 9.902794 8.966630 7.654541 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464204 4.165480 0.000000 34 H 10.093428 5.613450 6.080083 0.000000 35 H 10.079121 8.068062 6.990099 4.187498 0.000000 36 H 8.614021 6.907119 4.888417 3.966268 5.163315 37 H 6.629583 9.734659 9.760878 5.038968 7.636613 38 H 4.579474 11.774138 11.296481 6.834174 8.512026 39 H 2.673054 14.055449 13.177914 9.004522 9.927011 40 H 2.673625 13.260588 11.199740 8.624873 8.188802 41 H 4.594424 10.786815 8.888486 6.298085 6.382692 42 H 11.046233 5.198020 2.576386 4.787132 6.238436 43 H 11.257237 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328811 4.695334 2.451466 0.000000 40 H 6.509394 6.336589 4.950424 4.296916 0.000000 41 H 4.093070 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479698 8.880026 10.713763 8.883998 43 H 3.190409 6.906011 8.539501 10.563576 9.380935 41 42 43 41 H 0.000000 42 H 6.534156 0.000000 43 H 6.999191 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196596 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134146502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000024 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2763 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3405 2659. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001035 0.000000135 -0.000000464 2 9 0.000000559 0.000001963 -0.000000440 3 9 0.000001375 -0.000000229 0.000000601 4 8 -0.000000591 -0.000000093 -0.000000188 5 1 -0.000000491 -0.000000047 -0.000000180 6 7 0.000000807 -0.000000357 0.000000334 7 7 -0.000000030 -0.000000236 0.000000123 8 7 0.000000362 -0.000000627 0.000000260 9 7 -0.000000283 -0.000000208 -0.000000035 10 7 -0.000000448 -0.000000353 -0.000000205 11 6 0.000000200 -0.000000209 0.000000206 12 6 0.000000820 -0.000000667 0.000000699 13 6 0.000000180 -0.000000844 0.000000325 14 6 0.000000025 -0.000000117 0.000000110 15 6 0.000000459 0.000000159 0.000000007 16 6 0.000000315 0.000000891 -0.000000165 17 6 0.000000824 0.000001462 -0.000000161 18 6 0.000001321 0.000001212 0.000000110 19 6 0.000001514 0.000000774 0.000000342 20 6 0.000001217 0.000000206 0.000000381 21 6 0.000000144 -0.000000357 0.000000263 22 6 -0.000000357 -0.000000099 -0.000000109 23 6 -0.000001206 0.000000138 -0.000000476 24 6 -0.000000744 -0.000000016 -0.000000272 25 6 -0.000000687 -0.000000103 -0.000000223 26 6 -0.000001187 0.000000059 -0.000000518 27 6 -0.000001183 -0.000000161 -0.000000514 28 6 -0.000000547 -0.000000242 -0.000000246 29 6 0.000000031 -0.000000292 -0.000000033 30 6 -0.000000103 -0.000000336 0.000000025 31 6 -0.000000628 -0.000000100 0.000000262 32 1 0.000000028 0.000000083 -0.000000041 33 1 0.000001245 -0.000000885 0.000000750 34 1 -0.000000149 0.000000966 -0.000000384 35 1 0.000001615 0.000001630 0.000000064 36 1 0.000000403 -0.000000613 0.000000322 37 1 -0.000001639 0.000000281 -0.000000733 38 1 -0.000001636 0.000000227 -0.000000691 39 1 -0.000001560 0.000000117 -0.000000605 40 1 0.000000375 -0.000000493 0.000000335 41 1 0.000000266 -0.000000426 0.000000264 42 1 0.000000617 -0.000001020 0.000000574 43 1 -0.000000200 -0.000001174 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000072 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 34 DE= -1.64D-11 DEPred=-1.07D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00278 0.00385 0.00645 0.01020 Eigenvalues --- 0.01265 0.01514 0.01550 0.01626 0.01796 Eigenvalues --- 0.01864 0.01900 0.01953 0.02066 0.02096 Eigenvalues --- 0.02118 0.02169 0.02174 0.02201 0.02218 Eigenvalues --- 0.02234 0.02248 0.02262 0.02300 0.02391 Eigenvalues --- 0.02415 0.02520 0.02544 0.02603 0.02646 Eigenvalues --- 0.02960 0.03582 0.03992 0.05383 0.05653 Eigenvalues --- 0.05728 0.05850 0.06258 0.06509 0.07461 Eigenvalues --- 0.08523 0.08685 0.09227 0.10296 0.12457 Eigenvalues --- 0.12986 0.14713 0.15658 0.15867 0.15965 Eigenvalues --- 0.15987 0.16000 0.16001 0.16014 0.16131 Eigenvalues --- 0.16489 0.17635 0.19605 0.20090 0.21057 Eigenvalues --- 0.21984 0.22267 0.22839 0.22924 0.23941 Eigenvalues --- 0.23997 0.24275 0.24418 0.24482 0.24986 Eigenvalues --- 0.25177 0.25831 0.25969 0.27112 0.27911 Eigenvalues --- 0.29274 0.29900 0.30763 0.31918 0.32571 Eigenvalues --- 0.33214 0.34143 0.34414 0.34999 0.35142 Eigenvalues --- 0.35300 0.35342 0.35413 0.35439 0.35475 Eigenvalues --- 0.35518 0.35641 0.35724 0.35782 0.35879 Eigenvalues --- 0.36001 0.36229 0.36876 0.40422 0.42246 Eigenvalues --- 0.42763 0.43533 0.43751 0.46027 0.46442 Eigenvalues --- 0.46904 0.47790 0.48260 0.49584 0.49829 Eigenvalues --- 0.50619 0.51788 0.51991 0.52584 0.53230 Eigenvalues --- 0.54418 0.56417 0.56746 0.58804 0.60533 Eigenvalues --- 0.65052 0.67293 1.34877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.34925574D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11130 0.88870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 -0.00000 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1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 -0.00000 0.00000 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0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 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0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 -0.00000 0.00000 0.00000 1.21320 D58 -2.06716 0.00000 -0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 -0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 0.00000 -0.00000 -0.24312 D75 -0.10105 -0.00000 -0.00000 0.00001 0.00000 -0.10105 D76 3.01425 0.00000 -0.00000 0.00000 0.00000 3.01425 D77 1.23576 -0.00000 -0.00000 0.00001 0.00000 1.23576 D78 -1.93213 -0.00000 0.00000 0.00000 0.00000 -1.93213 D79 -2.69643 -0.00000 -0.00000 0.00001 0.00000 -2.69642 D80 0.41887 -0.00000 0.00000 0.00000 0.00000 0.41888 D81 0.00602 0.00000 -0.00000 0.00000 -0.00000 0.00602 D82 -3.13554 0.00000 -0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D85 -3.13150 -0.00000 -0.00002 0.00001 -0.00002 -3.13152 D86 0.01011 -0.00000 -0.00002 0.00001 -0.00002 0.01009 D87 0.01005 -0.00000 -0.00002 0.00001 -0.00002 0.01003 D88 -3.13152 -0.00000 -0.00002 0.00001 -0.00002 -3.13154 D89 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 -0.00000 0.00000 -0.00000 0.00126 D91 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.110264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714821 5.283730 7.309060 2 9 0 -1.130378 7.886294 3.768922 3 9 0 3.826251 9.716512 3.933253 4 8 0 3.137651 5.680850 4.877205 5 1 0 3.380827 5.430048 3.960014 6 7 0 5.335963 7.391612 0.973727 7 7 0 4.510259 5.992804 2.527549 8 7 0 5.002905 7.110394 3.114387 9 7 0 2.012574 7.549084 8.470225 10 7 0 -0.431799 9.366585 15.445797 11 6 0 4.730251 6.212087 1.245474 12 6 0 5.485303 7.930081 2.170499 13 6 0 4.930810 7.266229 4.557776 14 6 0 3.525322 6.992677 5.056352 15 6 0 2.377718 8.046680 4.914703 16 6 0 1.039998 7.523718 4.556913 17 6 0 0.084621 8.353344 4.103954 18 6 0 0.277532 9.784779 4.203507 19 6 0 1.553410 10.216481 4.185614 20 6 0 2.587010 9.398804 4.376353 21 6 0 3.030342 7.621058 6.288091 22 6 0 2.280738 6.932600 7.358752 23 6 0 1.075173 5.487428 8.887485 24 6 0 1.326176 6.745624 9.353968 25 6 0 0.940860 7.293137 10.667807 26 6 0 0.253368 6.519228 11.609351 27 6 0 -0.101839 7.047236 12.837613 28 6 0 0.228720 8.370368 13.146680 29 6 0 0.915506 9.153471 12.215204 30 6 0 1.265664 8.614951 10.988951 31 6 0 -0.136857 8.921814 14.418779 32 1 0 4.443842 5.496623 0.488052 33 1 0 5.924466 8.890475 2.396125 34 1 0 0.834946 6.468733 4.676336 35 1 0 -0.580590 10.403730 4.459089 36 1 0 3.635161 8.426717 6.690381 37 1 0 0.561148 4.674037 9.376899 38 1 0 -0.009952 5.491695 11.387317 39 1 0 -0.634221 6.439763 13.560136 40 1 0 1.171488 10.178989 12.455106 41 1 0 1.797505 9.215126 10.261744 42 1 0 5.269812 8.266264 4.808500 43 1 0 5.592496 6.534134 5.027350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845359 4.930349 4.201402 0.000000 5 H 3.743407 5.140100 4.309628 0.981466 0.000000 6 N 7.595543 7.061968 4.055020 4.795458 4.072862 7 N 5.583915 6.078083 4.038549 2.739023 1.908996 8 N 5.634135 6.216719 2.974375 2.937736 2.483905 9 N 2.562965 5.665166 5.345211 4.203081 5.167634 10 N 9.353297 11.791042 12.279743 11.748223 12.726180 11 C 6.835331 6.596797 4.508034 4.001007 3.130696 12 C 6.901052 6.806182 3.008504 4.230457 3.725768 13 C 4.673591 6.143677 2.759342 2.414721 2.476152 14 C 3.357545 4.912390 2.961619 1.379591 1.914327 15 C 3.715678 3.693951 2.418643 2.485167 2.960477 16 C 3.612096 2.337290 3.600070 2.810497 3.196751 17 C 4.727873 1.344100 3.985871 4.130512 4.408101 18 C 5.654175 2.403189 3.559650 5.047413 5.352888 19 C 5.840719 3.578564 2.340825 4.853871 5.128381 20 C 5.127896 4.059019 1.353881 3.791733 4.068723 21 C 2.869856 4.871155 3.251101 2.401359 3.216102 22 C 1.743991 5.043027 4.676838 2.908479 3.875471 23 C 1.715246 6.067841 7.070926 4.513710 5.440525 24 C 2.543586 6.207135 6.667886 4.945361 5.920057 25 C 3.989726 7.227481 7.717023 6.399722 7.376926 26 C 4.706889 8.078116 9.050448 7.371822 8.335447 27 C 6.080716 9.165318 10.091707 8.702264 9.672436 28 C 6.768577 9.488088 9.982062 9.169493 10.147714 29 C 6.299528 8.782429 8.796599 8.416844 9.385620 30 C 4.984011 7.642039 7.586363 7.033258 8.001467 31 C 8.198321 10.746108 11.237617 10.595654 11.573777 32 H 7.349764 6.895402 5.482545 4.583093 3.631660 33 H 7.407202 7.256981 2.729030 4.921766 4.570602 34 H 3.018219 2.587543 4.477516 2.442040 2.841389 35 H 6.293301 2.667599 4.490993 6.025424 6.378042 36 H 3.734814 5.615812 3.049892 3.327899 4.061972 37 H 2.445127 6.680513 8.106832 5.281977 6.153437 38 H 4.432862 8.064080 9.387683 7.233584 8.164925 39 H 6.777194 9.909919 11.104493 9.497171 10.454782 40 H 7.123241 9.273879 8.937764 9.029044 9.979991 41 H 4.917423 7.245345 6.664607 6.578781 7.519676 42 H 5.271268 6.495193 2.225566 3.351894 3.511740 43 H 4.669697 6.972016 3.800552 2.603248 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149758 0.000000 10 N 15.703770 14.236834 13.663457 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605108 13 C 3.609055 2.433165 1.453565 4.889107 12.317389 14 C 4.483904 2.892177 2.443018 3.775252 11.368149 15 C 4.971079 3.803241 3.318038 3.608693 10.979046 16 C 5.595712 4.301712 4.237493 4.032438 11.141370 17 C 6.188687 5.257706 5.168528 4.840264 11.398717 18 C 6.461150 5.924854 5.537840 5.119920 11.272405 19 C 5.709975 5.415865 4.763856 5.067912 11.465386 20 C 4.812839 4.326407 3.558922 4.528933 11.473746 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187373 7.245965 7.168665 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578331 2.458343 5.386331 26 C 11.819913 10.043773 9.750487 3.742930 4.826511 27 C 13.055270 11.343751 10.981963 4.878183 3.505835 28 C 13.237171 11.694030 11.181560 5.072068 2.591268 29 C 12.207186 10.805680 10.183608 4.219299 3.506762 30 C 10.879733 9.433894 8.845304 2.835123 4.828024 31 C 14.596668 13.098708 12.549409 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348260 14.523178 34 H 5.900862 4.283891 4.497032 4.116741 11.224236 35 H 7.498414 7.007415 6.620401 5.564415 11.036555 36 H 6.053454 4.900908 4.048600 2.563371 9.699527 37 H 10.039789 8.015498 8.055066 3.345831 7.735469 38 H 11.858809 9.958860 9.807664 4.102790 5.627077 39 H 13.963051 12.181273 11.888675 5.843227 3.487547 40 H 12.527346 11.279536 10.552017 4.848000 3.489235 41 H 10.105105 8.806825 8.111054 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119041 43 H 4.151258 2.777279 2.083056 5.069453 12.363613 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147450 2.693470 1.564603 0.000000 16 C 5.128740 5.061703 3.899322 2.590035 1.480202 17 C 5.859844 5.751936 4.987316 3.820589 2.451459 18 C 6.429681 5.890154 5.302980 4.367072 2.817369 19 C 5.896772 4.974746 4.499925 3.878084 2.432918 20 C 4.954902 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870356 2.617946 2.687741 23 C 8.502063 8.398435 6.064359 4.790260 4.901978 24 C 8.810225 8.384719 6.022282 4.833920 4.744002 25 C 10.213155 9.657221 7.297459 6.185318 5.977507 26 C 11.293661 10.883731 8.494774 7.339730 7.187787 27 C 12.586670 12.074059 9.691812 8.585295 8.361793 28 C 12.905839 12.177934 9.853834 8.844152 8.514012 29 C 11.980777 11.102965 8.849890 7.920185 7.527308 30 C 10.616612 9.799974 7.524118 6.552370 6.201296 31 C 14.302704 13.513423 11.209889 10.236610 9.869975 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079875 2.880670 4.053928 4.431100 34 H 5.197123 5.480929 4.174465 2.767138 2.219658 35 H 7.490142 6.939139 6.342648 5.371269 3.809837 36 H 5.979200 4.909074 2.751989 2.176830 2.208761 37 H 9.266450 9.315649 7.002667 5.729707 5.880972 38 H 11.218087 11.004239 8.614100 7.404878 7.356877 39 H 13.434296 13.015124 10.615795 9.482713 9.295023 40 H 12.411969 11.377159 9.218704 8.392537 7.928392 41 H 9.945470 8.984400 6.793456 5.917832 5.503885 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181471 1.092836 2.117619 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882096 23 C 4.785558 5.663642 6.406489 6.685824 6.159126 24 C 4.868168 5.629287 6.071520 6.229796 5.779768 25 C 6.116046 6.703831 6.959559 7.137225 6.835645 26 C 7.166915 7.728095 8.093882 8.394740 8.127368 27 C 8.372623 8.832750 9.065641 9.361679 9.184373 28 C 8.669434 9.043890 9.054462 9.244654 9.139905 29 C 7.830774 8.192860 8.061814 8.124729 8.018835 30 C 6.527850 6.990456 6.956087 6.995218 6.788728 31 C 10.029759 10.332852 10.260030 10.452312 10.416204 32 H 5.678987 6.343375 7.039249 6.656097 5.813237 33 H 5.513171 6.108108 5.996188 4.905782 3.913861 34 H 1.081342 2.107692 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393467 3.716289 2.719982 37 H 5.619808 6.447350 7.277643 7.658505 7.171680 38 H 7.203188 7.825941 8.373788 8.753983 8.435836 39 H 9.221496 9.674601 9.978322 10.340744 10.172223 40 H 8.333619 8.617192 8.309239 8.278392 8.238850 41 H 5.998314 6.449420 6.271926 6.162925 5.940950 42 H 4.301860 5.233563 5.253072 4.242992 2.943947 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344901 9.049779 9.480734 10.914475 33 H 5.013459 6.460471 8.788295 8.611401 9.788184 34 H 2.957258 3.082343 4.330640 4.711498 6.048850 35 H 4.911959 5.352008 6.820723 6.401354 7.109063 36 H 1.084771 2.124515 4.474396 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477272 6.206923 7.349714 43 H 3.055405 4.069637 6.033443 6.079953 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647950 12.780759 11.405861 33 H 11.075545 12.195841 12.177293 11.026022 9.778394 34 H 6.957548 8.235209 8.702324 8.003052 6.681382 35 H 8.179920 9.038524 8.959006 7.997423 7.017655 36 H 6.266682 7.325066 7.300056 6.200674 4.911990 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736905 9.744162 8.637499 7.372432 43 H 8.475213 9.679304 9.902796 8.966627 7.654537 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093424 5.613453 6.080083 0.000000 35 H 10.079107 8.068070 6.990101 4.187498 0.000000 36 H 8.614022 6.907120 4.888417 3.966268 5.163313 37 H 6.629583 9.734658 9.760877 5.038967 7.636609 38 H 4.579474 11.774136 11.296484 6.834158 8.511995 39 H 2.673053 14.055448 13.177917 9.004509 9.926981 40 H 2.673625 13.260590 11.199739 8.624878 8.188808 41 H 4.594424 10.786817 8.888485 6.298092 6.382705 42 H 11.046234 5.198020 2.576386 4.787131 6.238434 43 H 11.257239 4.795943 3.547660 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630415 2.244215 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509393 6.336589 4.950424 4.296916 0.000000 41 H 4.093067 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880032 10.713769 8.883995 43 H 3.190407 6.906011 8.539512 10.563585 9.380929 41 42 43 41 H 0.000000 42 H 6.534151 0.000000 43 H 6.999182 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134975182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1944 62. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001046 0.000000210 -0.000000467 2 9 0.000000556 0.000001979 -0.000000445 3 9 0.000001381 -0.000000222 0.000000618 4 8 -0.000000633 -0.000000119 -0.000000042 5 1 -0.000000470 -0.000000037 -0.000000263 6 7 0.000000755 -0.000000427 0.000000512 7 7 -0.000000085 -0.000000388 0.000000137 8 7 0.000000373 -0.000000599 0.000000264 9 7 -0.000000242 -0.000000210 -0.000000035 10 7 -0.000000453 -0.000000340 -0.000000170 11 6 0.000000296 -0.000000034 0.000000081 12 6 0.000000851 -0.000000625 0.000000520 13 6 0.000000189 -0.000000866 0.000000403 14 6 0.000000078 -0.000000066 0.000000074 15 6 0.000000365 0.000000138 0.000000006 16 6 0.000000382 0.000000811 -0.000000148 17 6 0.000000817 0.000001544 -0.000000181 18 6 0.000001315 0.000001198 0.000000117 19 6 0.000001472 0.000000721 0.000000386 20 6 0.000001252 0.000000248 0.000000338 21 6 0.000000094 -0.000000344 0.000000271 22 6 -0.000000310 -0.000000123 -0.000000131 23 6 -0.000001231 0.000000086 -0.000000420 24 6 -0.000000745 -0.000000043 -0.000000330 25 6 -0.000000702 -0.000000131 -0.000000241 26 6 -0.000001191 0.000000028 -0.000000381 27 6 -0.000001075 -0.000000106 -0.000000524 28 6 -0.000000558 -0.000000177 -0.000000179 29 6 -0.000000091 -0.000000393 0.000000001 30 6 -0.000000135 -0.000000182 0.000000063 31 6 -0.000000567 -0.000000189 0.000000046 32 1 0.000000029 0.000000083 -0.000000011 33 1 0.000001240 -0.000000912 0.000000728 34 1 -0.000000155 0.000000989 -0.000000375 35 1 0.000001613 0.000001635 0.000000051 36 1 0.000000394 -0.000000618 0.000000303 37 1 -0.000001644 0.000000282 -0.000000730 38 1 -0.000001580 0.000000194 -0.000000676 39 1 -0.000001495 0.000000086 -0.000000596 40 1 0.000000326 -0.000000469 0.000000291 41 1 0.000000205 -0.000000406 0.000000237 42 1 0.000000635 -0.000001024 0.000000564 43 1 -0.000000211 -0.000001180 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000029 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 35 DE= 8.19D-12 DEPred=-2.11D-11 R=-3.88D-01 Trust test=-3.88D-01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00093 0.00234 0.00303 0.00479 0.00972 Eigenvalues --- 0.01280 0.01500 0.01540 0.01588 0.01794 Eigenvalues --- 0.01864 0.01895 0.01946 0.02062 0.02095 Eigenvalues --- 0.02118 0.02158 0.02171 0.02174 0.02203 Eigenvalues --- 0.02216 0.02234 0.02244 0.02289 0.02394 Eigenvalues --- 0.02406 0.02503 0.02536 0.02594 0.02635 Eigenvalues --- 0.02848 0.03566 0.04249 0.05321 0.05625 Eigenvalues --- 0.05735 0.05860 0.06294 0.06505 0.07459 Eigenvalues --- 0.08240 0.08480 0.09213 0.10267 0.12572 Eigenvalues --- 0.13050 0.14756 0.15718 0.15865 0.15962 Eigenvalues --- 0.15988 0.16001 0.16004 0.16014 0.16154 Eigenvalues --- 0.16483 0.17596 0.19538 0.20094 0.21059 Eigenvalues --- 0.22029 0.22350 0.22845 0.22947 0.23942 Eigenvalues --- 0.24038 0.24282 0.24398 0.24438 0.24983 Eigenvalues --- 0.25184 0.25827 0.25967 0.27128 0.28392 Eigenvalues --- 0.29336 0.29884 0.30921 0.31827 0.32408 Eigenvalues --- 0.33223 0.34131 0.34410 0.35011 0.35112 Eigenvalues --- 0.35288 0.35335 0.35411 0.35440 0.35475 Eigenvalues --- 0.35552 0.35642 0.35734 0.35813 0.35963 Eigenvalues --- 0.36044 0.36298 0.36909 0.40391 0.42290 Eigenvalues --- 0.42758 0.43347 0.43949 0.46031 0.46480 Eigenvalues --- 0.46883 0.47899 0.48341 0.49388 0.50179 Eigenvalues --- 0.50798 0.51861 0.52223 0.52489 0.53270 Eigenvalues --- 0.55179 0.56475 0.57006 0.58815 0.60677 Eigenvalues --- 0.65016 0.67384 1.32883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.14715535D-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: 0.88965 0.11035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 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0.00000 0.00000 -0.92706 D37 2.85158 0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 -0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 -0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00000 0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04938 0.00000 -0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 0.00000 -0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 -0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 -0.00000 0.00000 -0.00000 -2.06715 D59 -0.20897 0.00000 -0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 -0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 -0.00000 0.00000 0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 0.00000 -0.00000 0.00000 -0.00000 -0.10105 D76 3.01425 0.00000 -0.00000 0.00000 0.00000 3.01425 D77 1.23576 0.00000 -0.00000 0.00000 -0.00000 1.23576 D78 -1.93213 0.00000 -0.00000 0.00000 0.00000 -1.93213 D79 -2.69642 0.00000 -0.00000 0.00000 -0.00000 -2.69642 D80 0.41888 0.00000 -0.00000 0.00000 0.00000 0.41888 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13152 0.00000 0.00000 -0.00000 0.00000 -3.13152 D86 0.01009 0.00000 0.00000 0.00000 0.00000 0.01010 D87 0.01003 0.00000 0.00000 -0.00000 0.00000 0.01003 D88 -3.13154 0.00000 0.00000 -0.00000 0.00000 -3.13154 D89 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.334081D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714823 5.283730 7.309061 2 9 0 -1.130377 7.886296 3.768922 3 9 0 3.826253 9.716512 3.933256 4 8 0 3.137651 5.680850 4.877205 5 1 0 3.380826 5.430048 3.960014 6 7 0 5.335961 7.391612 0.973726 7 7 0 4.510258 5.992804 2.527549 8 7 0 5.002904 7.110393 3.114387 9 7 0 2.012575 7.549084 8.470226 10 7 0 -0.431802 9.366586 15.445795 11 6 0 4.730248 6.212087 1.245473 12 6 0 5.485302 7.930080 2.170498 13 6 0 4.930810 7.266227 4.557775 14 6 0 3.525323 6.992677 5.056352 15 6 0 2.377719 8.046680 4.914704 16 6 0 1.039999 7.523718 4.556913 17 6 0 0.084622 8.353346 4.103954 18 6 0 0.277533 9.784780 4.203508 19 6 0 1.553411 10.216482 4.185615 20 6 0 2.587012 9.398804 4.376354 21 6 0 3.030343 7.621058 6.288092 22 6 0 2.280740 6.932600 7.358752 23 6 0 1.075175 5.487428 8.887486 24 6 0 1.326177 6.745624 9.353968 25 6 0 0.940860 7.293137 10.667807 26 6 0 0.253370 6.519227 11.609352 27 6 0 -0.101838 7.047235 12.837613 28 6 0 0.228718 8.370368 13.146679 29 6 0 0.915503 9.153472 12.215203 30 6 0 1.265662 8.614951 10.988949 31 6 0 -0.136860 8.921814 14.418779 32 1 0 4.443838 5.496624 0.488051 33 1 0 5.924466 8.890475 2.396125 34 1 0 0.834946 6.468734 4.676337 35 1 0 -0.580588 10.403732 4.459089 36 1 0 3.635162 8.426717 6.690381 37 1 0 0.561150 4.674036 9.376900 38 1 0 -0.009947 5.491693 11.387318 39 1 0 -0.634218 6.439761 13.560137 40 1 0 1.171483 10.178990 12.455104 41 1 0 1.797501 9.215127 10.261742 42 1 0 5.269814 8.266262 4.808500 43 1 0 5.592495 6.534132 5.027349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234605 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743406 5.140099 4.309629 0.981466 0.000000 6 N 7.595543 7.061966 4.055021 4.795458 4.072862 7 N 5.583914 6.078082 4.038550 2.739024 1.908997 8 N 5.634134 6.216718 2.974376 2.937736 2.483905 9 N 2.562965 5.665167 5.345209 4.203080 5.167633 10 N 9.353297 11.791040 12.279741 11.748223 12.726179 11 C 6.835330 6.596795 4.508036 4.001007 3.130697 12 C 6.901051 6.806180 3.008505 4.230457 3.725769 13 C 4.673590 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715679 3.693951 2.418642 2.485166 2.960476 16 C 3.612098 2.337290 3.600070 2.810497 3.196751 17 C 4.727875 1.344100 3.985871 4.130512 4.408100 18 C 5.654176 2.403189 3.559650 5.047413 5.352887 19 C 5.840720 3.578564 2.340825 4.853871 5.128381 20 C 5.127896 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043028 4.676837 2.908479 3.875471 23 C 1.715246 6.067844 7.070925 4.513709 5.440524 24 C 2.543586 6.207135 6.667884 4.945360 5.920056 25 C 3.989726 7.227481 7.717022 6.399721 7.376925 26 C 4.706889 8.078117 9.050446 7.371821 8.335446 27 C 6.080715 9.165319 10.091705 8.702263 9.672435 28 C 6.768577 9.488087 9.982060 9.169493 10.147713 29 C 6.299528 8.782427 8.796597 8.416843 9.385619 30 C 4.984011 7.642037 7.586361 7.033257 8.001466 31 C 8.198321 10.746107 11.237615 10.595654 11.573776 32 H 7.349764 6.895399 5.482546 4.583093 3.631661 33 H 7.407202 7.256980 2.729031 4.921767 4.570603 34 H 3.018220 2.587543 4.477516 2.442040 2.841389 35 H 6.293303 2.667598 4.490993 6.025424 6.378041 36 H 3.734814 5.615811 3.049889 3.327898 4.061972 37 H 2.445127 6.680516 8.106831 5.281977 6.153436 38 H 4.432862 8.064084 9.387682 7.233583 8.164924 39 H 6.777194 9.909920 11.104491 9.497170 10.454781 40 H 7.123241 9.273875 8.937761 9.029044 9.979990 41 H 4.917423 7.245342 6.664605 6.578780 7.519676 42 H 5.271268 6.495194 2.225567 3.351894 3.511740 43 H 4.669695 6.972016 3.800552 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149758 0.000000 10 N 15.703770 14.236835 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889107 12.317390 14 C 4.483904 2.892177 2.443018 3.775252 11.368149 15 C 4.971078 3.803241 3.318038 3.608693 10.979046 16 C 5.595710 4.301711 4.237492 4.032439 11.141370 17 C 6.188685 5.257705 5.168527 4.840265 11.398715 18 C 6.461148 5.924853 5.537839 5.119920 11.272403 19 C 5.709974 5.415864 4.763856 5.067912 11.465385 20 C 4.812838 4.326406 3.558921 4.528933 11.473745 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245965 7.168665 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578331 2.458343 5.386331 26 C 11.819912 10.043773 9.750487 3.742930 4.826511 27 C 13.055269 11.343751 10.981963 4.878183 3.505835 28 C 13.237170 11.694030 11.181560 5.072068 2.591268 29 C 12.207186 10.805680 10.183608 4.219299 3.506762 30 C 10.879733 9.433894 8.845305 2.835123 4.828024 31 C 14.596668 13.098708 12.549410 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348260 14.523179 34 H 5.900861 4.283890 4.497032 4.116741 11.224234 35 H 7.498411 7.007414 6.620400 5.564416 11.036554 36 H 6.053454 4.900908 4.048600 2.563372 9.699527 37 H 10.039789 8.015498 8.055065 3.345832 7.735469 38 H 11.858808 9.958859 9.807664 4.102789 5.627077 39 H 13.963051 12.181272 11.888675 5.843227 3.487547 40 H 12.527346 11.279536 10.552018 4.848000 3.489235 41 H 10.105105 8.806825 8.111055 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119043 43 H 4.151258 2.777279 2.083056 5.069453 12.363615 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728994 4.147449 2.693470 1.564603 0.000000 16 C 5.128738 5.061702 3.899322 2.590035 1.480202 17 C 5.859842 5.751935 4.987316 3.820589 2.451459 18 C 6.429679 5.890152 5.302980 4.367072 2.817369 19 C 5.896771 4.974746 4.499925 3.878084 2.432919 20 C 4.954901 3.927217 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064359 4.790259 4.901979 24 C 8.810225 8.384718 6.022282 4.833920 4.744002 25 C 10.213154 9.657221 7.297460 6.185317 5.977507 26 C 11.293660 10.883730 8.494774 7.339730 7.187788 27 C 12.586669 12.074059 9.691812 8.585295 8.361793 28 C 12.905839 12.177934 9.853835 8.844152 8.514012 29 C 11.980776 11.102966 8.849892 7.920185 7.527307 30 C 10.616612 9.799974 7.524119 6.552370 6.201296 31 C 14.302704 13.513423 11.209890 10.236610 9.869975 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053928 4.431100 34 H 5.197122 5.480928 4.174465 2.767139 2.219658 35 H 7.490140 6.939137 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176830 2.208760 37 H 9.266449 9.315649 7.002666 5.729707 5.880972 38 H 11.218086 11.004239 8.614099 7.404878 7.356877 39 H 13.434295 13.015124 10.615795 9.482713 9.295024 40 H 12.411969 11.377159 9.218706 8.392538 7.928392 41 H 9.945470 8.984401 6.793458 5.917832 5.503885 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647955 22 C 3.120763 4.175543 4.701418 4.624033 3.882096 23 C 4.785559 5.663644 6.406490 6.685825 6.159126 24 C 4.868169 5.629287 6.071520 6.229796 5.779768 25 C 6.116046 6.703831 6.959558 7.137225 6.835645 26 C 7.166916 7.728096 8.093883 8.394741 8.127368 27 C 8.372623 8.832751 9.065641 9.361679 9.184373 28 C 8.669434 9.043889 9.054461 9.244653 9.139904 29 C 7.830772 8.192858 8.061812 8.124727 8.018833 30 C 6.527848 6.990454 6.956084 6.995216 6.788727 31 C 10.029759 10.332851 10.260028 10.452311 10.416203 32 H 5.678985 6.343373 7.039247 6.656096 5.813236 33 H 5.513170 6.108106 5.996187 4.905781 3.913861 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393327 4.393466 3.716287 2.719981 37 H 5.619809 6.447352 7.277645 7.658506 7.171681 38 H 7.203190 7.825943 8.373790 8.753984 8.435836 39 H 9.221496 9.674602 9.978323 10.340744 10.172223 40 H 8.333617 8.617189 8.309235 8.278389 8.238848 41 H 5.998312 6.449417 6.271922 6.162922 5.940948 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049779 9.480734 10.914475 33 H 5.013459 6.460471 8.788295 8.611401 9.788184 34 H 2.957258 3.082344 4.330641 4.711498 6.048849 35 H 4.911960 5.352009 6.820726 6.401355 7.109064 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206924 7.349715 43 H 3.055406 4.069636 6.033443 6.079953 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780758 11.405860 33 H 11.075545 12.195841 12.177294 11.026022 9.778395 34 H 6.957549 8.235209 8.702323 8.003050 6.681381 35 H 8.179922 9.038525 8.959005 7.997420 7.017653 36 H 6.266683 7.325066 7.300056 6.200675 4.911991 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629510 9.736906 9.744164 8.637501 7.372434 43 H 8.475213 9.679304 9.902797 8.966629 7.654540 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093423 5.613452 6.080083 0.000000 35 H 10.079106 8.068068 6.990100 4.187498 0.000000 36 H 8.614023 6.907120 4.888417 3.966268 5.163313 37 H 6.629583 9.734657 9.760877 5.038968 7.636611 38 H 4.579474 11.774135 11.296483 6.834159 8.511998 39 H 2.673054 14.055447 13.177917 9.004509 9.926983 40 H 2.673625 13.260589 11.199741 8.624876 8.188804 41 H 4.594424 10.786817 8.888486 6.298091 6.382701 42 H 11.046236 5.198020 2.576386 4.787132 6.238435 43 H 11.257241 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509394 6.336589 4.950424 4.296916 0.000000 41 H 4.093068 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880032 10.713769 8.883997 43 H 3.190409 6.906010 8.539511 10.563585 9.380932 41 42 43 41 H 0.000000 42 H 6.534153 0.000000 43 H 6.999185 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135343075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2073 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3276 2674. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 1 cycles NFock= 1 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 -0.000001071 0.000000155 -0.000000477 2 9 0.000000622 0.000001960 -0.000000436 3 9 0.000001355 -0.000000244 0.000000486 4 8 -0.000000542 -0.000000079 -0.000000178 5 1 -0.000000490 -0.000000040 -0.000000182 6 7 0.000000880 -0.000000433 0.000000385 7 7 -0.000000036 -0.000000237 0.000000067 8 7 0.000000286 -0.000000607 0.000000316 9 7 -0.000000258 -0.000000203 -0.000000061 10 7 -0.000000402 -0.000000332 -0.000000034 11 6 0.000000283 -0.000000254 0.000000168 12 6 0.000000784 -0.000000604 0.000000631 13 6 0.000000166 -0.000000790 0.000000343 14 6 -0.000000013 -0.000000231 0.000000100 15 6 0.000000531 0.000000171 0.000000154 16 6 0.000000259 0.000000901 -0.000000203 17 6 0.000000749 0.000001417 -0.000000138 18 6 0.000001342 0.000001292 0.000000056 19 6 0.000001413 0.000000702 0.000000318 20 6 0.000001298 0.000000302 0.000000516 21 6 0.000000139 -0.000000307 0.000000161 22 6 -0.000000399 -0.000000099 -0.000000116 23 6 -0.000001269 0.000000145 -0.000000530 24 6 -0.000000694 -0.000000050 -0.000000239 25 6 -0.000000704 -0.000000099 -0.000000233 26 6 -0.000001264 0.000000081 -0.000000486 27 6 -0.000001169 0.000000047 -0.000000457 28 6 -0.000000569 -0.000000195 -0.000000135 29 6 -0.000000017 -0.000000418 0.000000141 30 6 -0.000000085 -0.000000301 0.000000083 31 6 -0.000000550 -0.000000263 -0.000000199 32 1 0.000000054 0.000000074 -0.000000023 33 1 0.000001232 -0.000000870 0.000000759 34 1 -0.000000146 0.000000953 -0.000000382 35 1 0.000001624 0.000001600 0.000000076 36 1 0.000000421 -0.000000632 0.000000344 37 1 -0.000001652 0.000000286 -0.000000727 38 1 -0.000001635 0.000000210 -0.000000699 39 1 -0.000001520 0.000000115 -0.000000625 40 1 0.000000374 -0.000000520 0.000000311 41 1 0.000000257 -0.000000419 0.000000237 42 1 0.000000596 -0.000001012 0.000000569 43 1 -0.000000182 -0.000001171 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000112 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 36 Trust test= 0.00D+00 RLast= 7.80D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00033 0.00247 0.00346 0.00828 0.01039 Eigenvalues --- 0.01295 0.01534 0.01544 0.01676 0.01837 Eigenvalues --- 0.01870 0.01939 0.01949 0.02074 0.02106 Eigenvalues --- 0.02135 0.02170 0.02171 0.02203 0.02226 Eigenvalues --- 0.02235 0.02254 0.02269 0.02326 0.02409 Eigenvalues --- 0.02472 0.02531 0.02562 0.02611 0.02659 Eigenvalues --- 0.02904 0.03637 0.03946 0.05387 0.05686 Eigenvalues --- 0.05835 0.05859 0.06374 0.06531 0.07467 Eigenvalues --- 0.08531 0.08816 0.09224 0.10258 0.12446 Eigenvalues --- 0.13028 0.14631 0.15697 0.15869 0.15956 Eigenvalues --- 0.15989 0.16000 0.16004 0.16014 0.16134 Eigenvalues --- 0.16490 0.17657 0.19772 0.20221 0.21069 Eigenvalues --- 0.22002 0.22322 0.22846 0.22928 0.23957 Eigenvalues --- 0.24033 0.24365 0.24480 0.24516 0.24988 Eigenvalues --- 0.25183 0.25876 0.25964 0.27179 0.28005 Eigenvalues --- 0.29483 0.29874 0.30979 0.31970 0.32654 Eigenvalues --- 0.33217 0.34246 0.34487 0.35000 0.35148 Eigenvalues --- 0.35301 0.35337 0.35421 0.35445 0.35476 Eigenvalues --- 0.35528 0.35652 0.35750 0.35760 0.35874 Eigenvalues --- 0.36007 0.36204 0.36931 0.40423 0.42255 Eigenvalues --- 0.42762 0.43616 0.44255 0.46033 0.46512 Eigenvalues --- 0.46869 0.47836 0.48309 0.49526 0.49943 Eigenvalues --- 0.50538 0.51877 0.52076 0.52636 0.53222 Eigenvalues --- 0.54607 0.56332 0.56798 0.58771 0.60585 Eigenvalues --- 0.64993 0.67475 1.36990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.97034958D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16589 0.83411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 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1.79667 -0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 0.00000 2.21165 A14 2.14512 0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.175479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714817 5.283733 7.309058 2 9 0 -1.130379 7.886293 3.768918 3 9 0 3.826249 9.716513 3.933252 4 8 0 3.137650 5.680852 4.877206 5 1 0 3.380827 5.430048 3.960015 6 7 0 5.335967 7.391610 0.973729 7 7 0 4.510263 5.992802 2.527552 8 7 0 5.002906 7.110394 3.114389 9 7 0 2.012572 7.549086 8.470224 10 7 0 -0.431791 9.366582 15.445801 11 6 0 4.730256 6.212084 1.245476 12 6 0 5.485304 7.930080 2.170500 13 6 0 4.930809 7.266230 4.557777 14 6 0 3.525321 6.992678 5.056352 15 6 0 2.377716 8.046681 4.914701 16 6 0 1.039997 7.523718 4.556910 17 6 0 0.084619 8.353344 4.103951 18 6 0 0.277529 9.784778 4.203504 19 6 0 1.553407 10.216481 4.185612 20 6 0 2.587008 9.398804 4.376350 21 6 0 3.030339 7.621060 6.288090 22 6 0 2.280736 6.932602 7.358751 23 6 0 1.075170 5.487430 8.887484 24 6 0 1.326173 6.745626 9.353967 25 6 0 0.940858 7.293137 10.667807 26 6 0 0.253367 6.519228 11.609351 27 6 0 -0.101838 7.047235 12.837613 28 6 0 0.228723 8.370367 13.146682 29 6 0 0.915510 9.153470 12.215206 30 6 0 1.265665 8.614950 10.988952 31 6 0 -0.136851 8.921811 14.418783 32 1 0 4.443849 5.496619 0.488055 33 1 0 5.924466 8.890476 2.396126 34 1 0 0.834945 6.468733 4.676334 35 1 0 -0.580593 10.403730 4.459085 36 1 0 3.635157 8.426720 6.690380 37 1 0 0.561145 4.674039 9.376898 38 1 0 -0.009955 5.491696 11.387315 39 1 0 -0.634221 6.439762 13.560136 40 1 0 1.171493 10.178987 12.455110 41 1 0 1.797506 9.215126 10.261745 42 1 0 5.269811 8.266266 4.808501 43 1 0 5.592494 6.534136 5.027354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234602 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743406 5.140101 4.309629 0.981466 0.000000 6 N 7.595543 7.061970 4.055021 4.795458 4.072862 7 N 5.583915 6.078087 4.038551 2.739024 1.908997 8 N 5.634135 6.216721 2.974377 2.937736 2.483905 9 N 2.562965 5.665168 5.345212 4.203080 5.167633 10 N 9.353297 11.791051 12.279746 11.748222 12.726179 11 C 6.835330 6.596801 4.508036 4.001008 3.130697 12 C 6.901051 6.806183 3.008505 4.230457 3.725768 13 C 4.673590 6.143678 2.759342 2.414721 2.476152 14 C 3.357545 4.912390 2.961619 1.379591 1.914327 15 C 3.715678 3.693951 2.418643 2.485167 2.960477 16 C 3.612096 2.337290 3.600070 2.810497 3.196752 17 C 4.727872 1.344100 3.985870 4.130513 4.408102 18 C 5.654173 2.403189 3.559650 5.047413 5.352889 19 C 5.840717 3.578564 2.340826 4.853871 5.128382 20 C 5.127895 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043028 4.676838 2.908479 3.875471 23 C 1.715246 6.067842 7.070926 4.513709 5.440524 24 C 2.543586 6.207137 6.667886 4.945360 5.920056 25 C 3.989726 7.227484 7.717024 6.399721 7.376925 26 C 4.706889 8.078119 9.050449 7.371821 8.335446 27 C 6.080715 9.165323 10.091708 8.702263 9.672435 28 C 6.768577 9.488095 9.982064 9.169492 10.147713 29 C 6.299528 8.782436 8.796601 8.416843 9.385619 30 C 4.984011 7.642045 7.586365 7.033257 8.001466 31 C 8.198321 10.746116 11.237619 10.595653 11.573776 32 H 7.349764 6.895406 5.482547 4.583093 3.631661 33 H 7.407202 7.256981 2.729030 4.921766 4.570602 34 H 3.018218 2.587543 4.477516 2.442040 2.841390 35 H 6.293300 2.667599 4.490994 6.025424 6.378043 36 H 3.734814 5.615811 3.049892 3.327898 4.061972 37 H 2.445127 6.680514 8.106832 5.281977 6.153436 38 H 4.432862 8.064082 9.387683 7.233583 8.164924 39 H 6.777194 9.909923 11.104494 9.497170 10.454781 40 H 7.123241 9.273887 8.937767 9.029043 9.979990 41 H 4.917423 7.245351 6.664609 6.578780 7.519676 42 H 5.271269 6.495194 2.225567 3.351894 3.511740 43 H 4.669696 6.972016 3.800553 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631428 6.149758 0.000000 10 N 15.703771 14.236834 13.663457 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605108 13 C 3.609055 2.433165 1.453565 4.889106 12.317387 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971080 3.803243 3.318039 3.608694 10.979049 16 C 5.595713 4.301714 4.237494 4.032440 11.141376 17 C 6.188689 5.257710 5.168530 4.840266 11.398724 18 C 6.461153 5.924857 5.537842 5.119921 11.272412 19 C 5.709978 5.415868 4.763858 5.067912 11.465391 20 C 4.812841 4.326409 3.558923 4.528934 11.473749 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187373 7.245965 7.168665 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578331 2.458343 5.386331 26 C 11.819913 10.043773 9.750486 3.742930 4.826511 27 C 13.055270 11.343751 10.981962 4.878183 3.505835 28 C 13.237171 11.694030 11.181559 5.072068 2.591268 29 C 12.207187 10.805680 10.183607 4.219299 3.506762 30 C 10.879734 9.433894 8.845304 2.835123 4.828024 31 C 14.596669 13.098708 12.549409 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592949 16.201317 33 H 2.148521 3.227035 2.129287 7.348260 14.523178 34 H 5.900863 4.283893 4.497033 4.116743 11.224240 35 H 7.498417 7.007419 6.620403 5.564417 11.036564 36 H 6.053454 4.900909 4.048600 2.563371 9.699526 37 H 10.039789 8.015498 8.055066 3.345832 7.735468 38 H 11.858808 9.958859 9.807664 4.102789 5.627077 39 H 13.963051 12.181272 11.888674 5.843227 3.487547 40 H 12.527347 11.279536 10.552016 4.848000 3.489235 41 H 10.105106 8.806825 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119040 43 H 4.151258 2.777279 2.083056 5.069450 12.363608 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728996 4.147450 2.693470 1.564603 0.000000 16 C 5.128742 5.061704 3.899323 2.590035 1.480202 17 C 5.859847 5.751937 4.987316 3.820590 2.451459 18 C 6.429685 5.890155 5.302981 4.367072 2.817369 19 C 5.896776 4.974748 4.499925 3.878084 2.432918 20 C 4.954904 3.927219 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502063 8.398435 6.064359 4.790260 4.901978 24 C 8.810226 8.384719 6.022281 4.833920 4.744003 25 C 10.213155 9.657221 7.297458 6.185317 5.977509 26 C 11.293661 10.883730 8.494773 7.339730 7.187788 27 C 12.586670 12.074058 9.691810 8.585295 8.361795 28 C 12.905839 12.177934 9.853833 8.844152 8.514015 29 C 11.980777 11.102965 8.849888 7.920185 7.527310 30 C 10.616613 9.799974 7.524117 6.552370 6.201298 31 C 14.302705 13.513423 11.209887 10.236609 9.869978 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053928 4.431100 34 H 5.197125 5.480929 4.174465 2.767139 2.219658 35 H 7.490147 6.939141 6.342649 5.371268 3.809837 36 H 5.979200 4.909074 2.751989 2.176830 2.208760 37 H 9.266449 9.315649 7.002666 5.729707 5.880972 38 H 11.218086 11.004239 8.614099 7.404878 7.356877 39 H 13.434295 13.015124 10.615793 9.482713 9.295025 40 H 12.411970 11.377159 9.218702 8.392537 7.928396 41 H 9.945471 8.984400 6.793455 5.917832 5.503888 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652116 2.647955 22 C 3.120763 4.175543 4.701417 4.624033 3.882096 23 C 4.785559 5.663642 6.406489 6.685824 6.159126 24 C 4.868170 5.629288 6.071521 6.229797 5.779769 25 C 6.116049 6.703834 6.959561 7.137227 6.835647 26 C 7.166917 7.728097 8.093884 8.394742 8.127370 27 C 8.372626 8.832754 9.065644 9.361682 9.184375 28 C 8.669438 9.043896 9.054467 9.244658 9.139908 29 C 7.830778 8.192866 8.061820 8.124733 8.018838 30 C 6.527854 6.990461 6.956091 6.995222 6.788731 31 C 10.029764 10.332859 10.260036 10.452317 10.416208 32 H 5.678990 6.343380 7.039254 6.656101 5.813240 33 H 5.513171 6.108108 5.996189 4.905783 3.913861 34 H 1.081342 2.107692 3.395649 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393466 3.716287 2.719981 37 H 5.619808 6.447351 7.277643 7.658505 7.171681 38 H 7.203189 7.825942 8.373789 8.753983 8.435836 39 H 9.221499 9.674604 9.978325 10.340746 10.172225 40 H 8.333625 8.617199 8.309246 8.278397 8.238854 41 H 5.998319 6.449425 6.271931 6.162929 5.940953 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480735 10.914476 33 H 5.013459 6.460471 8.788295 8.611401 9.788184 34 H 2.957258 3.082344 4.330641 4.711500 6.048852 35 H 4.911959 5.352008 6.820724 6.401355 7.109066 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477272 6.206923 7.349713 43 H 3.055405 4.069635 6.033442 6.079951 7.350409 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647951 12.780760 11.405862 33 H 11.075545 12.195841 12.177293 11.026022 9.778394 34 H 6.957551 8.235212 8.702328 8.003056 6.681386 35 H 8.179923 9.038528 8.959012 7.997430 7.017660 36 H 6.266682 7.325066 7.300055 6.200674 4.911989 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736904 9.744161 8.637498 7.372431 43 H 8.475210 9.679300 9.902791 8.966623 7.654534 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093428 5.613455 6.080083 0.000000 35 H 10.079115 8.068075 6.990102 4.187498 0.000000 36 H 8.614022 6.907121 4.888417 3.966268 5.163312 37 H 6.629583 9.734658 9.760877 5.038968 7.636609 38 H 4.579474 11.774136 11.296483 6.834159 8.511995 39 H 2.673054 14.055448 13.177917 9.004512 9.926985 40 H 2.673625 13.260592 11.199739 8.624883 8.188817 41 H 4.594424 10.786819 8.888485 6.298097 6.382711 42 H 11.046233 5.198020 2.576386 4.787132 6.238435 43 H 11.257235 4.795943 3.547661 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509392 6.336589 4.950424 4.296916 0.000000 41 H 4.093067 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880032 10.713768 8.883993 43 H 3.190407 6.906009 8.539510 10.563581 9.380924 41 42 43 41 H 0.000000 42 H 6.534150 0.000000 43 H 6.999178 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196595 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133503721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2613 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2752 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001038 0.000000152 -0.000000465 2 9 0.000000603 0.000001969 -0.000000425 3 9 0.000001404 -0.000000218 0.000000608 4 8 -0.000000554 -0.000000082 -0.000000229 5 1 -0.000000514 -0.000000025 -0.000000137 6 7 0.000000787 -0.000000354 0.000000272 7 7 -0.000000015 -0.000000192 0.000000063 8 7 0.000000351 -0.000000678 0.000000281 9 7 -0.000000280 -0.000000189 -0.000000077 10 7 -0.000000523 -0.000000276 -0.000000073 11 6 0.000000137 -0.000000261 0.000000231 12 6 0.000000876 -0.000000651 0.000000754 13 6 0.000000196 -0.000000821 0.000000329 14 6 0.000000023 -0.000000194 0.000000129 15 6 0.000000491 0.000000103 0.000000040 16 6 0.000000287 0.000000896 -0.000000200 17 6 0.000000769 0.000001535 -0.000000171 18 6 0.000001288 0.000001130 0.000000104 19 6 0.000001439 0.000000906 0.000000340 20 6 0.000001265 0.000000166 0.000000415 21 6 0.000000135 -0.000000354 0.000000229 22 6 -0.000000335 -0.000000120 -0.000000135 23 6 -0.000001206 0.000000113 -0.000000524 24 6 -0.000000708 -0.000000018 -0.000000224 25 6 -0.000000662 -0.000000093 -0.000000217 26 6 -0.000001138 0.000000032 -0.000000438 27 6 -0.000001083 0.000000061 -0.000000393 28 6 -0.000000594 -0.000000189 -0.000000132 29 6 -0.000000162 -0.000000378 0.000000128 30 6 -0.000000166 -0.000000289 0.000000043 31 6 -0.000000464 -0.000000323 -0.000000220 32 1 0.000000017 0.000000100 -0.000000040 33 1 0.000001250 -0.000000872 0.000000758 34 1 -0.000000155 0.000000964 -0.000000381 35 1 0.000001651 0.000001600 0.000000058 36 1 0.000000393 -0.000000606 0.000000330 37 1 -0.000001654 0.000000274 -0.000000725 38 1 -0.000001570 0.000000184 -0.000000674 39 1 -0.000001477 0.000000100 -0.000000614 40 1 0.000000300 -0.000000503 0.000000274 41 1 0.000000212 -0.000000400 0.000000211 42 1 0.000000617 -0.000001017 0.000000574 43 1 -0.000000194 -0.000001184 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000046 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 37 DE= 1.82D-12 DEPred=-1.18D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00119 0.00295 0.00509 0.00944 Eigenvalues --- 0.01267 0.01529 0.01566 0.01598 0.01813 Eigenvalues --- 0.01868 0.01897 0.01959 0.02056 0.02100 Eigenvalues --- 0.02119 0.02154 0.02171 0.02179 0.02211 Eigenvalues --- 0.02218 0.02234 0.02243 0.02292 0.02396 Eigenvalues --- 0.02434 0.02501 0.02536 0.02593 0.02646 Eigenvalues --- 0.02828 0.03625 0.04242 0.05320 0.05655 Eigenvalues --- 0.05741 0.05889 0.06379 0.06505 0.07468 Eigenvalues --- 0.08358 0.08575 0.09210 0.10244 0.12562 Eigenvalues --- 0.13129 0.14837 0.15717 0.15862 0.15959 Eigenvalues --- 0.15984 0.16000 0.16005 0.16015 0.16166 Eigenvalues --- 0.16489 0.17530 0.19638 0.20186 0.21032 Eigenvalues --- 0.22035 0.22508 0.22854 0.22932 0.23964 Eigenvalues --- 0.24007 0.24276 0.24421 0.24471 0.24986 Eigenvalues --- 0.25206 0.25826 0.25944 0.27080 0.28304 Eigenvalues --- 0.29394 0.29922 0.30928 0.31894 0.32456 Eigenvalues --- 0.33253 0.34222 0.34433 0.34984 0.35127 Eigenvalues --- 0.35293 0.35334 0.35401 0.35444 0.35476 Eigenvalues --- 0.35573 0.35653 0.35751 0.35823 0.35980 Eigenvalues --- 0.36085 0.36336 0.36944 0.40396 0.42334 Eigenvalues --- 0.42761 0.43895 0.44312 0.46040 0.46439 Eigenvalues --- 0.46895 0.47973 0.48322 0.49507 0.50299 Eigenvalues --- 0.50762 0.51891 0.52284 0.52590 0.53312 Eigenvalues --- 0.55023 0.56406 0.56891 0.59001 0.60653 Eigenvalues --- 0.65023 0.67484 1.34235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.12192572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76401 0.23599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 0.00000 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2.13706 -0.00000 -0.00000 0.00000 -0.00000 2.13706 A41 2.05547 -0.00000 -0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 -0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 -0.00000 0.00000 2.10206 A44 2.18887 -0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 -0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 -0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 -0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 -0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 -0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 -0.00000 0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 -0.00000 0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 -0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 -0.00000 -0.00000 -0.00000 -0.00000 1.73867 D7 2.95991 -0.00000 -0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 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-0.00000 -0.92706 D37 2.85158 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 -0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 -0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 0.00000 0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 -0.00000 0.00000 0.00000 -0.07202 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 -0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 -0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 -0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 -0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 -0.00000 0.00000 0.00000 1.21320 D58 -2.06715 0.00000 -0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 -0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 0.00000 -0.00000 0.48200 D69 0.49019 0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 -0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 -0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10105 0.00000 0.00000 0.00001 0.00001 -0.10104 D76 3.01425 0.00000 0.00000 0.00001 0.00001 3.01426 D77 1.23576 0.00000 0.00000 0.00001 0.00001 1.23577 D78 -1.93213 0.00000 0.00000 0.00001 0.00001 -1.93212 D79 -2.69642 0.00000 0.00000 0.00001 0.00001 -2.69641 D80 0.41888 0.00000 0.00000 0.00001 0.00001 0.41889 D81 0.00601 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13152 0.00000 0.00000 -0.00001 -0.00001 -3.13153 D86 0.01009 0.00000 0.00000 -0.00001 -0.00001 0.01009 D87 0.01003 0.00000 0.00000 -0.00001 -0.00001 0.01002 D88 -3.13154 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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=-3.842910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714839 5.283724 7.309066 2 9 0 -1.130381 7.886296 3.768944 3 9 0 3.826250 9.716511 3.933251 4 8 0 3.137654 5.680849 4.877203 5 1 0 3.380826 5.430048 3.960010 6 7 0 5.335958 7.391614 0.973720 7 7 0 4.510252 5.992807 2.527543 8 7 0 5.002902 7.110394 3.114381 9 7 0 2.012579 7.549082 8.470225 10 7 0 -0.431820 9.366594 15.445784 11 6 0 4.730242 6.212090 1.245467 12 6 0 5.485302 7.930081 2.170493 13 6 0 4.930811 7.266227 4.557770 14 6 0 3.525326 6.992675 5.056350 15 6 0 2.377721 8.046679 4.914708 16 6 0 1.040000 7.523717 4.556923 17 6 0 0.084620 8.353345 4.103970 18 6 0 0.277532 9.784779 4.203525 19 6 0 1.553410 10.216481 4.185626 20 6 0 2.587012 9.398803 4.376357 21 6 0 3.030350 7.621055 6.288092 22 6 0 2.280749 6.932596 7.358754 23 6 0 1.075189 5.487422 8.887490 24 6 0 1.326184 6.745621 9.353969 25 6 0 0.940862 7.293136 10.667806 26 6 0 0.253361 6.519230 11.609346 27 6 0 -0.101851 7.047241 12.837605 28 6 0 0.228710 8.370372 13.146673 29 6 0 0.915505 9.153472 12.215201 30 6 0 1.265668 8.614949 10.988950 31 6 0 -0.136873 8.921820 14.418770 32 1 0 4.443829 5.496629 0.488044 33 1 0 5.924469 8.890473 2.396120 34 1 0 0.834948 6.468733 4.676346 35 1 0 -0.580588 10.403731 4.459112 36 1 0 3.635171 8.426713 6.690381 37 1 0 0.561168 4.674030 9.376905 38 1 0 -0.009961 5.491699 11.387310 39 1 0 -0.634240 6.439770 13.560125 40 1 0 1.171489 10.178989 12.455103 41 1 0 1.797516 9.215122 10.261746 42 1 0 5.269815 8.266263 4.808494 43 1 0 5.592499 6.534133 5.027342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845359 4.930350 4.201402 0.000000 5 H 3.743407 5.140102 4.309627 0.981466 0.000000 6 N 7.595545 7.061977 4.055020 4.795460 4.072863 7 N 5.583914 6.078085 4.038545 2.739023 1.908996 8 N 5.634134 6.216722 2.974375 2.937736 2.483906 9 N 2.562965 5.665152 5.345212 4.203082 5.167634 10 N 9.353297 11.791008 12.279741 11.748224 12.726180 11 C 6.835331 6.596802 4.508032 4.001008 3.130697 12 C 6.901053 6.806190 3.008505 4.230458 3.725769 13 C 4.673588 6.143678 2.759343 2.414721 2.476152 14 C 3.357544 4.912390 2.961620 1.379591 1.914326 15 C 3.715681 3.693951 2.418643 2.485167 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196752 17 C 4.727878 1.344100 3.985870 4.130513 4.408102 18 C 5.654179 2.403189 3.559650 5.047413 5.352889 19 C 5.840722 3.578564 2.340826 4.853871 5.128381 20 C 5.127899 4.059019 1.353881 3.791733 4.068723 21 C 2.869856 4.871154 3.251103 2.401359 3.216102 22 C 1.743991 5.043023 4.676840 2.908479 3.875471 23 C 1.715246 6.067836 7.070928 4.513710 5.440525 24 C 2.543586 6.207121 6.667886 4.945361 5.920057 25 C 3.989726 7.227459 7.717023 6.399722 7.376926 26 C 4.706889 8.078088 9.050447 7.371823 8.335448 27 C 6.080716 9.165287 10.091705 8.702265 9.672437 28 C 6.768577 9.488058 9.982061 9.169494 10.147715 29 C 6.299528 8.782404 8.796599 8.416844 9.385620 30 C 4.984011 7.642019 7.586363 7.033258 8.001467 31 C 8.198321 10.746076 11.237615 10.595656 11.573777 32 H 7.349765 6.895406 5.482541 4.583093 3.631660 33 H 7.407203 7.256991 2.729035 4.921768 4.570604 34 H 3.018223 2.587543 4.477516 2.442040 2.841390 35 H 6.293306 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615810 3.049895 3.327899 4.061972 37 H 2.445127 6.680510 8.106834 5.281977 6.153437 38 H 4.432862 8.064052 9.387681 7.233585 8.164926 39 H 6.777194 9.909884 11.104491 9.497172 10.454783 40 H 7.123241 9.273856 8.937764 9.029045 9.979991 41 H 4.917423 7.245331 6.664608 6.578781 7.519676 42 H 5.271266 6.495193 2.225568 3.351894 3.511740 43 H 4.669693 6.972017 3.800553 2.603248 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201660 6.631428 6.149760 0.000000 10 N 15.703772 14.236835 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320801 2.198008 1.339970 7.203582 14.605111 13 C 3.609055 2.433165 1.453565 4.889109 12.317395 14 C 4.483906 2.892176 2.443018 3.775252 11.368150 15 C 4.971082 3.803240 3.318038 3.608689 10.979038 16 C 5.595717 4.301711 4.237495 4.032429 11.141353 17 C 6.188695 5.257707 5.168531 4.840253 11.398690 18 C 6.461157 5.924853 5.537842 5.119908 11.272376 19 C 5.709981 5.415864 4.763858 5.067903 11.465366 20 C 4.812842 4.326405 3.558922 4.528929 11.473735 21 C 5.797501 4.356953 3.771496 2.408888 9.944690 22 C 7.093212 5.403192 5.045437 1.298976 8.870312 23 C 9.187374 7.245964 7.168665 2.302879 7.767256 24 C 9.312581 7.570014 7.251467 1.377567 6.860779 25 C 10.644335 8.983055 8.578333 2.458343 5.386331 26 C 11.819914 10.043774 9.750490 3.742930 4.826511 27 C 13.055272 11.343752 10.981966 4.878183 3.505835 28 C 13.237172 11.694030 11.181563 5.072068 2.591268 29 C 12.207188 10.805680 10.183610 4.219299 3.506762 30 C 10.879735 9.433894 8.845306 2.835123 4.828024 31 C 14.596669 13.098709 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348263 14.523183 34 H 5.900868 4.283891 4.497034 4.116733 11.224219 35 H 7.498421 7.007415 6.620403 5.564401 11.036519 36 H 6.053455 4.900907 4.048600 2.563374 9.699530 37 H 10.039791 8.015498 8.055066 3.345831 7.735469 38 H 11.858810 9.958861 9.807667 4.102790 5.627076 39 H 13.963053 12.181274 11.888679 5.843227 3.487546 40 H 12.527347 11.279536 10.552019 4.848000 3.489235 41 H 10.105106 8.806824 8.111054 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119048 43 H 4.151257 2.777281 2.083056 5.069457 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612259 1.516181 0.000000 15 C 4.728995 4.147453 2.693469 1.564603 0.000000 16 C 5.128742 5.061709 3.899323 2.590035 1.480202 17 C 5.859848 5.751943 4.987317 3.820590 2.451459 18 C 6.429684 5.890161 5.302980 4.367072 2.817369 19 C 5.896774 4.974753 4.499925 3.878085 2.432918 20 C 4.954902 3.927222 3.173986 2.670633 1.470328 21 C 5.504806 4.803843 2.594546 1.468690 1.579008 22 C 6.625060 6.179174 3.870355 2.617946 2.687740 23 C 8.502063 8.398436 6.064359 4.790259 4.901978 24 C 8.810226 8.384721 6.022283 4.833920 4.743999 25 C 10.213155 9.657223 7.297463 6.185318 5.977502 26 C 11.293662 10.883734 8.494779 7.339731 7.187781 27 C 12.586670 12.074062 9.691817 8.585296 8.361786 28 C 12.905839 12.177937 9.853839 8.844153 8.514005 29 C 11.980777 11.102968 8.849894 7.920186 7.527302 30 C 10.616612 9.799976 7.524121 6.552370 6.201291 31 C 14.302704 13.513426 11.209894 10.236610 9.869967 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079875 2.880670 4.053931 4.431105 34 H 5.197126 5.480934 4.174465 2.767138 2.219658 35 H 7.490146 6.939146 6.342648 5.371268 3.809837 36 H 5.979199 4.909075 2.751989 2.176830 2.208761 37 H 9.266450 9.315650 7.002666 5.729707 5.880972 38 H 11.218087 11.004242 8.614105 7.404879 7.356870 39 H 13.434296 13.015127 10.615801 9.482714 9.295015 40 H 12.411968 11.377161 9.218707 8.392538 7.928387 41 H 9.945470 8.984402 6.793458 5.917832 5.503882 42 H 4.148003 2.668053 1.085291 2.174098 2.902361 43 H 3.892272 3.181470 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739514 4.074940 3.652117 2.647956 22 C 3.120759 4.175539 4.701414 4.624031 3.882095 23 C 4.785556 5.663638 6.406485 6.685822 6.159126 24 C 4.868160 5.629275 6.071509 6.229789 5.779765 25 C 6.116035 6.703814 6.959541 7.137213 6.835640 26 C 7.166901 7.728073 8.093861 8.394725 8.127361 27 C 8.372607 8.832726 9.065615 9.361662 9.184364 28 C 8.669419 9.043867 9.054437 9.244637 9.139896 29 C 7.830761 8.192840 8.061793 8.124714 8.018827 30 C 6.527839 6.990440 6.956069 6.995206 6.788723 31 C 10.029743 10.332827 10.260002 10.452293 10.416195 32 H 5.678989 6.343378 7.039251 6.656098 5.813236 33 H 5.513178 6.108117 5.996199 4.905791 3.913868 34 H 1.081342 2.107692 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478787 4.393326 4.393466 3.716288 2.719983 37 H 5.619806 6.447348 7.277641 7.658504 7.171681 38 H 7.203173 7.825919 8.373766 8.753968 8.435828 39 H 9.221478 9.674574 9.978295 10.340725 10.172214 40 H 8.333607 8.617174 8.309218 8.278377 8.238843 41 H 5.998307 6.449408 6.271913 6.162916 5.940946 42 H 4.301860 5.233563 5.253072 4.242992 2.943947 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344901 9.049779 9.480734 10.914475 33 H 5.013462 6.460473 8.788297 8.611404 9.788188 34 H 2.957257 3.082340 4.330637 4.711490 6.048838 35 H 4.911958 5.352004 6.820719 6.401341 7.109042 36 H 1.084771 2.124515 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760562 4.149338 6.477272 6.206925 7.349717 43 H 3.055405 4.069637 6.033443 6.079957 7.350418 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780758 11.405860 33 H 11.075550 12.195846 12.177298 11.026026 9.778398 34 H 6.957534 8.235193 8.702310 8.003040 6.681372 35 H 8.179894 9.038493 8.958974 7.997396 7.017633 36 H 6.266685 7.325069 7.300059 6.200677 4.911992 37 H 2.912611 4.248313 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629514 9.736911 9.744168 8.637503 7.372435 43 H 8.475222 9.679314 9.902805 8.966634 7.654543 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093408 5.613455 6.080089 0.000000 35 H 10.079073 8.068073 6.990111 4.187498 0.000000 36 H 8.614025 6.907120 4.888419 3.966267 5.163312 37 H 6.629584 9.734658 9.760879 5.038965 7.636607 38 H 4.579474 11.774136 11.296488 6.834143 8.511968 39 H 2.673054 14.055447 13.177922 9.004492 9.926948 40 H 2.673625 13.260588 11.199743 8.624867 8.188782 41 H 4.594424 10.786816 8.888488 6.298085 6.382689 42 H 11.046240 5.198020 2.576385 4.787131 6.238433 43 H 11.257250 4.795944 3.547658 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630418 2.244215 0.000000 39 H 8.328817 4.695335 2.451466 0.000000 40 H 6.509395 6.336590 4.950424 4.296916 0.000000 41 H 4.093069 4.788843 4.289260 4.949275 2.476241 42 H 2.497860 7.479697 8.880037 10.713775 8.883999 43 H 3.190406 6.906010 8.539521 10.563596 9.380935 41 42 43 41 H 0.000000 42 H 6.534152 0.000000 43 H 6.999184 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137511197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000019 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2065 1770. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001086 0.000000174 -0.000000474 2 9 0.000000564 0.000001972 -0.000000476 3 9 0.000001360 -0.000000244 0.000000663 4 8 -0.000000638 -0.000000162 -0.000000075 5 1 -0.000000488 -0.000000046 -0.000000262 6 7 0.000000729 -0.000000451 0.000000594 7 7 -0.000000063 -0.000000446 0.000000125 8 7 0.000000358 -0.000000554 0.000000347 9 7 -0.000000208 -0.000000205 0.000000041 10 7 -0.000000443 -0.000000291 -0.000000029 11 6 0.000000342 -0.000000034 0.000000028 12 6 0.000000807 -0.000000590 0.000000399 13 6 0.000000212 -0.000000884 0.000000393 14 6 0.000000154 0.000000033 0.000000086 15 6 0.000000306 0.000000122 -0.000000003 16 6 0.000000406 0.000000848 -0.000000134 17 6 0.000000742 0.000001447 -0.000000175 18 6 0.000001341 0.000001250 0.000000057 19 6 0.000001682 0.000000611 0.000000392 20 6 0.000001166 0.000000330 0.000000341 21 6 0.000000105 -0.000000317 0.000000257 22 6 -0.000000376 -0.000000124 -0.000000140 23 6 -0.000001284 0.000000127 -0.000000453 24 6 -0.000000712 -0.000000057 -0.000000330 25 6 -0.000000722 -0.000000125 -0.000000245 26 6 -0.000001173 0.000000028 -0.000000414 27 6 -0.000001086 -0.000000161 -0.000000506 28 6 -0.000000526 -0.000000196 -0.000000204 29 6 -0.000000061 -0.000000340 -0.000000039 30 6 -0.000000162 -0.000000199 0.000000042 31 6 -0.000000593 -0.000000229 -0.000000021 32 1 0.000000055 0.000000076 0.000000015 33 1 0.000001221 -0.000000902 0.000000753 34 1 -0.000000160 0.000000962 -0.000000381 35 1 0.000001559 0.000001659 0.000000065 36 1 0.000000402 -0.000000603 0.000000311 37 1 -0.000001627 0.000000296 -0.000000737 38 1 -0.000001567 0.000000206 -0.000000663 39 1 -0.000001468 0.000000083 -0.000000581 40 1 0.000000323 -0.000000472 0.000000299 41 1 0.000000189 -0.000000404 0.000000238 42 1 0.000000629 -0.000001009 0.000000570 43 1 -0.000000211 -0.000001179 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000059 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 38 DE= -1.91D-11 DEPred=-3.84D-12 R= 4.97D+00 Trust test= 4.97D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00174 0.00337 0.00439 0.00989 Eigenvalues --- 0.01256 0.01471 0.01545 0.01584 0.01820 Eigenvalues --- 0.01860 0.01920 0.01957 0.02070 0.02108 Eigenvalues --- 0.02127 0.02170 0.02172 0.02197 0.02207 Eigenvalues --- 0.02225 0.02235 0.02251 0.02285 0.02399 Eigenvalues --- 0.02413 0.02533 0.02536 0.02603 0.02667 Eigenvalues --- 0.02861 0.03681 0.04259 0.05285 0.05647 Eigenvalues --- 0.05738 0.05864 0.06410 0.06537 0.07470 Eigenvalues --- 0.08337 0.08539 0.09168 0.10117 0.12455 Eigenvalues --- 0.12893 0.14499 0.15729 0.15861 0.15936 Eigenvalues --- 0.15989 0.16000 0.16004 0.16015 0.16144 Eigenvalues --- 0.16536 0.17646 0.19711 0.20140 0.21010 Eigenvalues --- 0.22009 0.22270 0.22836 0.22943 0.23946 Eigenvalues --- 0.24049 0.24245 0.24377 0.24504 0.24986 Eigenvalues --- 0.25200 0.25745 0.25904 0.27140 0.28170 Eigenvalues --- 0.29229 0.29880 0.30512 0.31935 0.32513 Eigenvalues --- 0.33245 0.34197 0.34392 0.34987 0.35138 Eigenvalues --- 0.35268 0.35332 0.35402 0.35442 0.35476 Eigenvalues --- 0.35559 0.35656 0.35756 0.35813 0.35940 Eigenvalues --- 0.36021 0.36220 0.36917 0.40427 0.42294 Eigenvalues --- 0.42761 0.43453 0.44318 0.46029 0.46441 Eigenvalues --- 0.46867 0.47759 0.48350 0.49372 0.50280 Eigenvalues --- 0.50778 0.51719 0.52109 0.52645 0.53330 Eigenvalues --- 0.54982 0.56377 0.57031 0.58842 0.60728 Eigenvalues --- 0.64960 0.67526 1.32184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.38019310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.60605730D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24134 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55847 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77851 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98390 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86996 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00539 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12776 A25 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 -0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24858 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00001 -0.00001 3.12656 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00855 D4 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13886 D5 -0.81198 -0.00000 0.00000 0.00002 0.00002 -0.81196 D6 1.73867 -0.00000 0.00000 0.00002 0.00002 1.73869 D7 2.95991 0.00000 0.00000 0.00002 0.00002 2.95993 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00001 0.00001 -3.13007 D19 0.00830 -0.00000 0.00000 0.00001 0.00001 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00003 -0.00003 -0.87347 D21 -3.02865 -0.00000 0.00000 -0.00003 -0.00003 -3.02868 D22 1.18404 -0.00000 0.00000 -0.00003 -0.00003 1.18401 D23 2.24968 -0.00000 0.00000 -0.00004 -0.00004 2.24965 D24 0.09448 -0.00000 0.00000 -0.00004 -0.00004 0.09444 D25 -1.97603 -0.00000 0.00000 -0.00004 -0.00004 -1.97606 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00001 0.00001 -3.12647 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 -0.00000 0.00000 -0.00001 -0.00001 1.14688 D31 -1.35766 -0.00000 0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66592 -0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 -0.00000 -0.00000 0.75568 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55258 D36 -0.92706 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D37 2.85158 -0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 -0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07202 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 -0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26755 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04939 0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 0.00000 0.00000 -0.00000 -0.00000 3.05221 D55 -2.50199 -0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00001 -0.00001 0.50084 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00001 1.21319 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00001 -0.00001 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00001 0.00001 2.68276 D73 2.75475 0.00000 0.00000 0.00001 0.00001 2.75476 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 -0.00000 -0.00000 -0.10104 D76 3.01426 -0.00000 0.00000 -0.00001 -0.00001 3.01425 D77 1.23577 -0.00000 0.00000 -0.00000 -0.00000 1.23577 D78 -1.93212 -0.00000 0.00000 -0.00001 -0.00001 -1.93213 D79 -2.69641 0.00000 0.00000 -0.00000 -0.00000 -2.69642 D80 0.41889 -0.00000 0.00000 -0.00001 -0.00001 0.41888 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14117 D84 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D85 -3.13153 0.00000 0.00000 0.00014 0.00014 -3.13139 D86 0.01009 0.00000 0.00000 0.00014 0.00014 0.01022 D87 0.01002 0.00000 0.00000 0.00015 0.00015 0.01017 D88 -3.13155 0.00000 0.00000 0.00014 0.00014 -3.13141 D89 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00001 0.00001 0.00127 D91 0.00048 -0.00000 0.00000 0.00001 0.00001 0.00049 D92 -3.14036 0.00000 0.00000 0.00002 0.00002 -3.14034 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14037 D100 -0.00077 -0.00000 0.00000 -0.00001 -0.00001 -0.00078 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-4.315947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714778 5.283735 7.309043 2 9 0 -1.130366 7.886375 3.768908 3 9 0 3.826295 9.716510 3.933282 4 8 0 3.137619 5.680849 4.877191 5 1 0 3.380808 5.430041 3.960005 6 7 0 5.335957 7.391594 0.973732 7 7 0 4.510272 5.992774 2.527554 8 7 0 5.002906 7.110368 3.114393 9 7 0 2.012565 7.549078 8.470222 10 7 0 -0.431788 9.366576 15.445802 11 6 0 4.730259 6.212061 1.245478 12 6 0 5.485293 7.930063 2.170504 13 6 0 4.930806 7.266199 4.557781 14 6 0 3.525312 6.992666 5.056350 15 6 0 2.377727 8.046693 4.914705 16 6 0 1.040000 7.523756 4.556908 17 6 0 0.084639 8.353402 4.103949 18 6 0 0.277575 9.784832 4.203510 19 6 0 1.553460 10.216516 4.185627 20 6 0 2.587044 9.398817 4.376367 21 6 0 3.030341 7.621048 6.288092 22 6 0 2.280721 6.932597 7.358745 23 6 0 1.075133 5.487434 8.887469 24 6 0 1.326157 6.745622 9.353961 25 6 0 0.940849 7.293132 10.667804 26 6 0 0.253486 6.519179 11.609405 27 6 0 -0.101717 7.047186 12.837668 28 6 0 0.228720 8.370362 13.146681 29 6 0 0.915381 9.153508 12.215149 30 6 0 1.265535 8.614988 10.988894 31 6 0 -0.136852 8.921806 14.418782 32 1 0 4.443857 5.496595 0.488055 33 1 0 5.924445 8.890461 2.396133 34 1 0 0.834929 6.468774 4.676324 35 1 0 -0.580539 10.403797 4.459086 36 1 0 3.635174 8.426692 6.690390 37 1 0 0.561087 4.674051 9.376875 38 1 0 -0.009727 5.491608 11.387418 39 1 0 -0.633997 6.439678 13.560236 40 1 0 1.171270 10.179059 12.455009 41 1 0 1.797282 9.215196 10.261645 42 1 0 5.269823 8.266228 4.808512 43 1 0 5.592479 6.534092 5.027355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958503 5.286293 0.000000 4 O 2.845361 4.930347 4.201404 0.000000 5 H 3.743410 5.140115 4.309639 0.981466 0.000000 6 N 7.595536 7.061951 4.055028 4.795449 4.072852 7 N 5.583920 6.078115 4.038578 2.739027 1.908998 8 N 5.634134 6.216720 2.974386 2.937734 2.483901 9 N 2.562965 5.665168 5.345204 4.203082 5.167636 10 N 9.353298 11.791049 12.279733 11.748225 12.726183 11 C 6.835330 6.596813 4.508060 4.001003 3.130691 12 C 6.901044 6.806155 3.008497 4.230447 3.725758 13 C 4.673590 6.143675 2.759342 2.414721 2.476148 14 C 3.357545 4.912388 2.961621 1.379590 1.914328 15 C 3.715682 3.693950 2.418642 2.485168 2.960488 16 C 3.612100 2.337290 3.600072 2.810497 3.196766 17 C 4.727878 1.344100 3.985872 4.130511 4.408115 18 C 5.654181 2.403188 3.559650 5.047413 5.352901 19 C 5.840725 3.578566 2.340825 4.853874 5.128396 20 C 5.127898 4.059018 1.353882 3.791733 4.068734 21 C 2.869857 4.871157 3.251098 2.401359 3.216104 22 C 1.743991 5.043028 4.676833 2.908481 3.875474 23 C 1.715246 6.067851 7.070923 4.513712 5.440527 24 C 2.543586 6.207143 6.667880 4.945362 5.920060 25 C 3.989726 7.227491 7.717016 6.399723 7.376928 26 C 4.706889 8.078221 9.050456 7.371820 8.335447 27 C 6.080716 9.165411 10.091712 8.702263 9.672437 28 C 6.768578 9.488096 9.982053 9.169495 10.147717 29 C 6.299528 8.782351 8.796574 8.416848 9.385624 30 C 4.984011 7.641951 7.586336 7.033263 8.001471 31 C 8.198322 10.746116 11.237607 10.595656 11.573780 32 H 7.349766 6.895433 5.482577 4.583090 3.631657 33 H 7.407190 7.256932 2.728996 4.921754 4.570590 34 H 3.018221 2.587543 4.477518 2.442038 2.841404 35 H 6.293311 2.667596 4.490993 6.025425 6.378056 36 H 3.734813 5.615814 3.049886 3.327898 4.061973 37 H 2.445127 6.680518 8.106829 5.281980 6.153440 38 H 4.432862 8.064268 9.387704 7.233578 8.164924 39 H 6.777194 9.910066 11.104507 9.497167 10.454782 40 H 7.123241 9.273741 8.937726 9.029050 9.979996 41 H 4.917423 7.245172 6.664562 6.578789 7.519683 42 H 5.271268 6.495189 2.225561 3.351894 3.511737 43 H 4.669696 6.972016 3.800551 2.603251 2.692518 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201652 6.631435 6.149758 0.000000 10 N 15.703765 14.236841 13.663456 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435248 12 C 1.320800 2.198008 1.339970 7.203571 14.605100 13 C 3.609055 2.433163 1.453565 4.889105 12.317386 14 C 4.483899 2.892186 2.443018 3.775251 11.368149 15 C 4.971071 3.803265 3.318041 3.608693 10.979047 16 C 5.595701 4.301740 4.237495 4.032437 11.141371 17 C 6.188673 5.257738 5.168530 4.840266 11.398722 18 C 6.461137 5.924885 5.537842 5.119924 11.272412 19 C 5.709969 5.415897 4.763862 5.067914 11.465389 20 C 4.812836 4.326436 3.558928 4.528931 11.473743 21 C 5.797494 4.356962 3.771495 2.408888 9.944690 22 C 7.093204 5.403201 5.045436 1.298976 8.870313 23 C 9.187366 7.245969 7.168663 2.302879 7.767257 24 C 9.312573 7.570020 7.251465 1.377567 6.860780 25 C 10.644327 8.983061 8.578329 2.458342 5.386332 26 C 11.819905 10.043771 9.750473 3.742929 4.826512 27 C 13.055263 11.343751 10.981951 4.878183 3.505835 28 C 13.237165 11.694036 11.181558 5.072068 2.591268 29 C 12.207182 10.805692 10.183617 4.219299 3.506762 30 C 10.879729 9.433907 8.845315 2.835123 4.828025 31 C 14.596663 13.098714 12.549408 6.472229 1.157401 32 H 2.150057 2.100038 3.132802 8.592954 16.201323 33 H 2.148522 3.227034 2.129287 7.348243 14.523163 34 H 5.900851 4.283916 4.497033 4.116739 11.224236 35 H 7.498399 7.007446 6.620403 5.564425 11.036571 36 H 6.053451 4.900914 4.048599 2.563371 9.699526 37 H 10.039782 8.015503 8.055065 3.345831 7.735468 38 H 11.858800 9.958852 9.807641 4.102788 5.627077 39 H 13.963043 12.181269 11.888656 5.843227 3.487546 40 H 12.527342 11.279552 10.552034 4.848000 3.489236 41 H 10.105102 8.806844 8.111076 2.455910 5.645100 42 H 3.933814 3.308819 2.068162 4.952995 12.119038 43 H 4.151261 2.777266 2.083054 5.069450 12.363608 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539145 0.000000 14 C 4.072344 3.612249 1.516181 0.000000 15 C 4.729007 4.147433 2.693469 1.564604 0.000000 16 C 5.128754 5.061683 3.899322 2.590034 1.480201 17 C 5.859861 5.751911 4.987315 3.820589 2.451459 18 C 6.429700 5.890128 5.302979 4.367073 2.817369 19 C 5.896795 4.974726 4.499926 3.878088 2.432921 20 C 4.954922 3.927202 3.173987 2.670634 1.470327 21 C 5.504809 4.803832 2.594545 1.468689 1.579009 22 C 6.625062 6.179164 3.870355 2.617946 2.687741 23 C 8.502062 8.398426 6.064357 4.790259 4.901981 24 C 8.810226 8.384710 6.022279 4.833919 4.744004 25 C 10.213156 9.657212 7.297456 6.185317 5.977509 26 C 11.293662 10.883714 8.494749 7.339725 7.187817 27 C 12.586671 12.074044 9.691790 8.585291 8.361818 28 C 12.905841 12.177926 9.853832 8.844152 8.514013 29 C 11.980780 11.102963 8.849907 7.920188 7.527282 30 C 10.616615 9.799973 7.524138 6.552373 6.201266 31 C 14.302707 13.513415 11.209886 10.236609 9.869975 32 H 1.080558 3.136397 4.464446 4.894003 5.510637 33 H 3.150225 1.079875 2.880671 4.053914 4.431067 34 H 5.197134 5.480910 4.174464 2.767136 2.219657 35 H 7.490160 6.939113 6.342649 5.371271 3.809839 36 H 5.979203 4.909068 2.751986 2.176829 2.208762 37 H 9.266449 9.315642 7.002667 5.729707 5.880974 38 H 11.218086 11.004217 8.614057 7.404869 7.356929 39 H 13.434296 13.015104 10.615761 9.482707 9.295063 40 H 12.411972 11.377162 9.218735 8.392542 7.928348 41 H 9.945474 8.984406 6.793500 5.917840 5.503825 42 H 4.148004 2.668055 1.085291 2.174097 2.902359 43 H 3.892264 3.181480 1.092836 2.117619 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766305 2.373879 1.347054 0.000000 20 C 2.437579 2.725644 2.347879 1.331657 0.000000 21 C 2.639682 3.739517 4.074944 3.652121 2.647956 22 C 3.120761 4.175543 4.701420 4.624036 3.882094 23 C 4.785562 5.663649 6.406498 6.685831 6.159127 24 C 4.868172 5.629294 6.071529 6.229803 5.779768 25 C 6.116050 6.703839 6.959569 7.137232 6.835645 26 C 7.166972 7.728180 8.093971 8.394803 8.127401 27 C 8.372671 8.832824 9.065719 9.361734 9.184401 28 C 8.669435 9.043896 9.054470 9.244658 9.139903 29 C 7.830727 8.192794 8.061745 8.124675 8.018799 30 C 6.527794 6.990380 6.956008 6.995158 6.788688 31 C 10.029760 10.332857 10.260037 10.452315 10.416202 32 H 5.679013 6.343406 7.039281 6.656131 5.813266 33 H 5.513133 6.108060 5.996137 4.905734 3.913821 34 H 1.081342 2.107693 3.395649 3.847419 3.427102 35 H 3.306108 2.184652 1.088483 2.159585 3.324216 36 H 3.478788 4.393330 4.393472 3.716294 2.719983 37 H 5.619809 6.447354 7.277648 7.658510 7.171680 38 H 7.203292 7.826090 8.373939 8.754090 8.435895 39 H 9.221573 9.674717 9.978444 10.340830 10.172269 40 H 8.333539 8.617077 8.309113 8.278294 8.238790 41 H 5.998206 6.449269 6.271762 6.162798 5.940871 42 H 4.301856 5.233559 5.253069 4.242990 2.943945 43 H 4.682502 5.873574 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889975 2.424651 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102574 4.727441 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407025 3.777033 2.419865 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772775 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703384 4.228931 32 H 6.336541 7.344906 9.049781 9.480739 10.914481 33 H 5.013441 6.460455 8.788280 8.611386 9.788168 34 H 2.957256 3.082341 4.330643 4.711500 6.048852 35 H 4.911966 5.352015 6.820737 6.401370 7.109082 36 H 1.084771 2.124515 4.474395 3.905402 4.936007 37 H 4.931793 3.482960 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725194 2.737167 2.160307 39 H 8.228432 6.870010 5.065831 4.650651 3.402160 40 H 6.930399 6.143476 5.894737 4.629144 3.402318 41 H 4.455431 3.724353 4.038078 2.672947 2.143075 42 H 2.760560 4.149337 6.477269 6.206920 7.349710 43 H 3.055402 4.069635 6.033440 6.079949 7.350406 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928508 13.250642 13.647956 12.780762 11.405863 33 H 11.075520 12.195817 12.177277 11.026014 9.778388 34 H 6.957602 8.235253 8.702325 8.003009 6.681331 35 H 8.180032 9.038625 8.959021 7.997345 7.017566 36 H 6.266668 7.325054 7.300055 6.200685 4.912004 37 H 2.912611 4.248314 5.290049 5.314778 4.315766 38 H 1.083725 2.128735 3.382172 3.866585 3.397148 39 H 2.144689 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629482 9.736881 9.744159 8.637517 7.372454 43 H 8.475167 9.679263 9.902790 8.966659 7.654575 31 32 33 34 35 31 C 0.000000 32 H 15.059220 0.000000 33 H 13.464190 4.165481 0.000000 34 H 10.093424 5.613474 6.080050 0.000000 35 H 10.079123 8.068102 6.990049 4.187499 0.000000 36 H 8.614022 6.907126 4.888403 3.966267 5.163323 37 H 6.629583 9.734659 9.760865 5.038968 7.636619 38 H 4.579475 11.774147 11.296451 6.834257 8.512180 39 H 2.673054 14.055459 13.177887 9.004581 9.927136 40 H 2.673625 13.260591 11.199739 8.624806 8.188659 41 H 4.594425 10.786817 8.888488 6.297997 6.382516 42 H 11.046231 5.198021 2.576387 4.787128 6.238433 43 H 11.257234 4.795933 3.547676 4.770930 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630391 2.244217 0.000000 39 H 8.328796 4.695336 2.451467 0.000000 40 H 6.509412 6.336588 4.950424 4.296916 0.000000 41 H 4.093098 4.788841 4.289260 4.949275 2.476240 42 H 2.497857 7.479697 8.879986 10.713732 8.884030 43 H 3.190402 6.906011 8.539431 10.563521 9.380987 41 42 43 41 H 0.000000 42 H 6.534199 0.000000 43 H 6.999260 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196591 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0131822483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000132 0.000096 -0.000064 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3314 1212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1927 1841. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000977 0.000000436 -0.000000522 2 9 0.000000457 0.000001936 -0.000000462 3 9 0.000001049 -0.000000379 0.000000741 4 8 -0.000000770 -0.000000310 0.000000164 5 1 -0.000000465 0.000000080 -0.000000364 6 7 0.000000619 -0.000000655 0.000000516 7 7 -0.000000203 -0.000000419 0.000000255 8 7 0.000000119 -0.000000782 0.000000104 9 7 -0.000000279 -0.000000187 -0.000000109 10 7 -0.000000464 -0.000000321 -0.000000239 11 6 0.000000462 0.000000220 -0.000000118 12 6 0.000001073 -0.000000553 0.000000732 13 6 0.000000306 -0.000000985 0.000000578 14 6 0.000000647 0.000000327 -0.000000225 15 6 0.000000034 -0.000000196 0.000000256 16 6 0.000000524 0.000000662 -0.000000212 17 6 0.000000936 0.000001794 -0.000000181 18 6 0.000001087 0.000001093 0.000000038 19 6 0.000001498 0.000000348 0.000000440 20 6 0.000001930 0.000000765 0.000000129 21 6 -0.000000403 -0.000000338 0.000000327 22 6 -0.000000093 -0.000000230 -0.000000154 23 6 -0.000001323 -0.000000065 -0.000000191 24 6 -0.000000649 -0.000000073 -0.000000392 25 6 -0.000000685 -0.000000181 -0.000000194 26 6 -0.000001272 0.000000028 -0.000000111 27 6 -0.000000997 -0.000000067 -0.000000711 28 6 -0.000000543 -0.000000056 -0.000000197 29 6 -0.000000165 -0.000000653 0.000000041 30 6 -0.000000084 0.000000083 0.000000196 31 6 -0.000000515 -0.000000306 -0.000000077 32 1 0.000000011 0.000000122 0.000000013 33 1 0.000001239 -0.000000890 0.000000610 34 1 -0.000000179 0.000001031 -0.000000344 35 1 0.000001611 0.000001714 0.000000122 36 1 0.000000392 -0.000000576 0.000000224 37 1 -0.000001659 0.000000262 -0.000000766 38 1 -0.000001659 0.000000204 -0.000000708 39 1 -0.000001537 0.000000082 -0.000000621 40 1 0.000000343 -0.000000439 0.000000272 41 1 0.000000200 -0.000000411 0.000000274 42 1 0.000000656 -0.000001014 0.000000532 43 1 -0.000000273 -0.000001105 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000102 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 39 DE= 6.09D-11 DEPred=-4.32D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 3.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00212 0.00297 0.00379 0.00987 Eigenvalues --- 0.01245 0.01501 0.01540 0.01586 0.01822 Eigenvalues --- 0.01866 0.01932 0.01965 0.02058 0.02110 Eigenvalues --- 0.02125 0.02171 0.02175 0.02208 0.02212 Eigenvalues --- 0.02229 0.02235 0.02254 0.02292 0.02406 Eigenvalues --- 0.02438 0.02534 0.02544 0.02601 0.02683 Eigenvalues --- 0.02910 0.03671 0.04110 0.05284 0.05665 Eigenvalues --- 0.05742 0.05874 0.06440 0.06546 0.07478 Eigenvalues --- 0.08348 0.08580 0.09194 0.10188 0.12415 Eigenvalues --- 0.12993 0.14701 0.15643 0.15859 0.15928 Eigenvalues --- 0.15986 0.16000 0.16002 0.16014 0.16120 Eigenvalues --- 0.16437 0.17565 0.19749 0.20139 0.21048 Eigenvalues --- 0.21993 0.22311 0.22865 0.22904 0.23949 Eigenvalues --- 0.23996 0.24287 0.24338 0.24491 0.24986 Eigenvalues --- 0.25208 0.25787 0.25964 0.27197 0.27905 Eigenvalues --- 0.29145 0.29929 0.30706 0.31933 0.32579 Eigenvalues --- 0.33232 0.34139 0.34391 0.34995 0.35141 Eigenvalues --- 0.35277 0.35330 0.35391 0.35435 0.35476 Eigenvalues --- 0.35503 0.35647 0.35756 0.35772 0.35884 Eigenvalues --- 0.36001 0.36211 0.36976 0.40382 0.42251 Eigenvalues --- 0.42761 0.43422 0.44250 0.46037 0.46456 Eigenvalues --- 0.46920 0.47903 0.48366 0.49330 0.50157 Eigenvalues --- 0.50690 0.51556 0.52013 0.52648 0.53502 Eigenvalues --- 0.54645 0.56345 0.56983 0.58729 0.60628 Eigenvalues --- 0.64948 0.67523 1.33706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.34493062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54721 0.45279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12656 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00855 0.00000 0.00000 -0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 0.00001 0.00000 0.00001 3.13886 D5 -0.81196 -0.00000 -0.00001 -0.00001 -0.00002 -0.81197 D6 1.73869 0.00000 -0.00001 -0.00001 -0.00002 1.73867 D7 2.95993 -0.00000 -0.00001 -0.00001 -0.00002 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 -0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12691 -0.00000 0.00000 -0.00000 0.00000 3.12692 D14 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13007 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00049 D92 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14037 0.00000 0.00001 0.00000 0.00001 3.14038 D100 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.473710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714793 5.283737 7.309050 2 9 0 -1.130369 7.886329 3.768900 3 9 0 3.826273 9.716511 3.933269 4 8 0 3.137635 5.680851 4.877203 5 1 0 3.380814 5.430047 3.960013 6 7 0 5.335964 7.391603 0.973733 7 7 0 4.510259 5.992793 2.527553 8 7 0 5.002906 7.110382 3.114392 9 7 0 2.012569 7.549083 8.470225 10 7 0 -0.431789 9.366577 15.445804 11 6 0 4.730251 6.212078 1.245477 12 6 0 5.485305 7.930070 2.170505 13 6 0 4.930808 7.266214 4.557781 14 6 0 3.525317 6.992674 5.056353 15 6 0 2.377721 8.046686 4.914702 16 6 0 1.039999 7.523734 4.556904 17 6 0 0.084631 8.353369 4.103940 18 6 0 0.277552 9.784802 4.203497 19 6 0 1.553433 10.216496 4.185613 20 6 0 2.587026 9.398810 4.376357 21 6 0 3.030337 7.621057 6.288092 22 6 0 2.280727 6.932601 7.358749 23 6 0 1.075150 5.487434 8.887478 24 6 0 1.326166 6.745625 9.353966 25 6 0 0.940856 7.293135 10.667808 26 6 0 0.253429 6.519203 11.609380 27 6 0 -0.101775 7.047209 12.837643 28 6 0 0.228723 8.370363 13.146684 29 6 0 0.915447 9.153489 12.215181 30 6 0 1.265601 8.614969 10.988926 31 6 0 -0.136850 8.921807 14.418785 32 1 0 4.443842 5.496616 0.488054 33 1 0 5.924468 8.890463 2.396133 34 1 0 0.834938 6.468752 4.676325 35 1 0 -0.580567 10.403760 4.459073 36 1 0 3.635160 8.426711 6.690384 37 1 0 0.561113 4.674047 9.376886 38 1 0 -0.009838 5.491652 11.387368 39 1 0 -0.634106 6.439718 13.560188 40 1 0 1.171382 10.179022 12.455063 41 1 0 1.797394 9.215162 10.261698 42 1 0 5.269820 8.266246 4.808508 43 1 0 5.592486 6.534112 5.027356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234606 0.000000 3 F 5.958500 5.286293 0.000000 4 O 2.845358 4.930348 4.201402 0.000000 5 H 3.743405 5.140100 4.309632 0.981466 0.000000 6 N 7.595540 7.061954 4.055024 4.795456 4.072859 7 N 5.583915 6.078085 4.038558 2.739025 1.908997 8 N 5.634134 6.216715 2.974379 2.937736 2.483904 9 N 2.562965 5.665179 5.345207 4.203079 5.167633 10 N 9.353297 11.791066 12.279739 11.748221 12.726178 11 C 6.835329 6.596791 4.508043 4.001007 3.130696 12 C 6.901049 6.806168 3.008504 4.230455 3.725766 13 C 4.673590 6.143676 2.759341 2.414721 2.476150 14 C 3.357545 4.912389 2.961617 1.379591 1.914327 15 C 3.715678 3.693951 2.418642 2.485166 2.960478 16 C 3.612097 2.337290 3.600071 2.810496 3.196752 17 C 4.727875 1.344100 3.985871 4.130511 4.408101 18 C 5.654176 2.403188 3.559651 5.047412 5.352888 19 C 5.840719 3.578564 2.340826 4.853871 5.128383 20 C 5.127895 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871158 3.251097 2.401358 3.216102 22 C 1.743991 5.043034 4.676834 2.908478 3.875470 23 C 1.715246 6.067854 7.070923 4.513708 5.440523 24 C 2.543586 6.207151 6.667882 4.945359 5.920055 25 C 3.989726 7.227502 7.717020 6.399720 7.376924 26 C 4.706889 8.078184 9.050452 7.371818 8.335444 27 C 6.080715 9.165382 10.091710 8.702260 9.672433 28 C 6.768577 9.488111 9.982059 9.169491 10.147713 29 C 6.299528 8.782409 8.796588 8.416844 9.385620 30 C 4.984011 7.642013 7.586351 7.033258 8.001467 31 C 8.198321 10.746132 11.237613 10.595653 11.573775 32 H 7.349763 6.895398 5.482555 4.583093 3.631660 33 H 7.407199 7.256963 2.729023 4.921764 4.570600 34 H 3.018219 2.587543 4.477517 2.442039 2.841390 35 H 6.293304 2.667598 4.490994 6.025423 6.378042 36 H 3.734815 5.615813 3.049883 3.327898 4.061972 37 H 2.445127 6.680522 8.106829 5.281976 6.153435 38 H 4.432861 8.064188 9.387693 7.233577 8.164920 39 H 6.777193 9.910009 11.104500 9.497166 10.454778 40 H 7.123241 9.273830 8.937747 9.029045 9.979992 41 H 4.917424 7.245276 6.664586 6.578784 7.519678 42 H 5.271269 6.495194 2.225565 3.351894 3.511739 43 H 4.669696 6.972014 3.800551 2.603246 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631429 6.149758 0.000000 10 N 15.703769 14.236835 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203577 14.605106 13 C 3.609055 2.433165 1.453565 4.889106 12.317387 14 C 4.483902 2.892180 2.443017 3.775251 11.368148 15 C 4.971074 3.803246 3.318038 3.608697 10.979051 16 C 5.595703 4.301715 4.237491 4.032446 11.141381 17 C 6.188675 5.257709 5.168525 4.840276 11.398735 18 C 6.461139 5.924857 5.537837 5.119931 11.272424 19 C 5.709968 5.415870 4.763856 5.067918 11.465398 20 C 4.812836 4.326413 3.558923 4.528935 11.473750 21 C 5.797498 4.356956 3.771496 2.408888 9.944690 22 C 7.093207 5.403195 5.045436 1.298976 8.870312 23 C 9.187370 7.245965 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251465 1.377567 6.860779 25 C 10.644331 8.983056 8.578329 2.458343 5.386331 26 C 11.819909 10.043770 9.750479 3.742930 4.826511 27 C 13.055267 11.343748 10.981956 4.878183 3.505835 28 C 13.237169 11.694030 11.181559 5.072068 2.591268 29 C 12.207185 10.805684 10.183612 4.219299 3.506762 30 C 10.879732 9.433899 8.845310 2.835124 4.828024 31 C 14.596666 13.098709 12.549409 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592949 16.201317 33 H 2.148521 3.227035 2.129288 7.348256 14.523175 34 H 5.900855 4.283894 4.497030 4.116748 11.224245 35 H 7.498402 7.007418 6.620398 5.564430 11.036582 36 H 6.053453 4.900910 4.048601 2.563370 9.699526 37 H 10.039786 8.015498 8.055065 3.345832 7.735468 38 H 11.858804 9.958853 9.807651 4.102789 5.627077 39 H 13.963047 12.181268 11.888664 5.843227 3.487547 40 H 12.527346 11.279542 10.552026 4.848000 3.489234 41 H 10.105105 8.806833 8.111066 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.952997 12.119040 43 H 4.151260 2.777275 2.083055 5.069449 12.363608 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612254 1.516181 0.000000 15 C 4.728995 4.147444 2.693471 1.564603 0.000000 16 C 5.128738 5.061694 3.899322 2.590035 1.480201 17 C 5.859840 5.751924 4.987315 3.820589 2.451459 18 C 6.429679 5.890142 5.302980 4.367072 2.817369 19 C 5.896773 4.974738 4.499926 3.878084 2.432919 20 C 4.954905 3.927212 3.173987 2.670632 1.470328 21 C 5.504806 4.803839 2.594548 1.468690 1.579009 22 C 6.625060 6.179169 3.870355 2.617946 2.687742 23 C 8.502061 8.398432 6.064358 4.790259 4.901980 24 C 8.810225 8.384715 6.022279 4.833919 4.744006 25 C 10.213154 9.657218 7.297457 6.185317 5.977512 26 C 11.293660 10.883723 8.494761 7.339727 7.187805 27 C 12.586669 12.074052 9.691799 8.585293 8.361809 28 C 12.905839 12.177931 9.853832 8.844152 8.514017 29 C 11.980778 11.102967 8.849899 7.920187 7.527300 30 C 10.616613 9.799976 7.524128 6.552372 6.201286 31 C 14.302705 13.513421 11.209887 10.236609 9.869980 32 H 1.080558 3.136397 4.464448 4.894000 5.510620 33 H 3.150224 1.079874 2.880672 4.053924 4.431091 34 H 5.197121 5.480921 4.174465 2.767139 2.219658 35 H 7.490139 6.939127 6.342649 5.371269 3.809837 36 H 5.979200 4.909072 2.751991 2.176829 2.208760 37 H 9.266448 9.315647 7.002667 5.729707 5.880973 38 H 11.218084 11.004228 8.614077 7.404873 7.356904 39 H 13.434294 13.015115 10.615776 9.482709 9.295046 40 H 12.411970 11.377163 9.218720 8.392540 7.928376 41 H 9.945472 8.984406 6.793479 5.917837 5.503861 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892269 3.181475 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639684 3.739517 4.074942 3.652118 2.647954 22 C 3.120766 4.175548 4.701422 4.624036 3.882096 23 C 4.785564 5.663651 6.406497 6.685829 6.159127 24 C 4.868177 5.629300 6.071533 6.229804 5.779771 25 C 6.116057 6.703848 6.959576 7.137236 6.835649 26 C 7.166952 7.728149 8.093938 8.394778 8.127389 27 C 8.372656 8.832801 9.065693 9.361715 9.184391 28 C 8.669445 9.043908 9.054481 9.244666 9.139909 29 C 7.830761 8.192843 8.061795 8.124713 8.018823 30 C 6.527832 6.990433 6.956062 6.995198 6.788714 31 C 10.029770 10.332870 10.260049 10.452324 10.416209 32 H 5.678987 6.343374 7.039249 6.656101 5.813242 33 H 5.513159 6.108091 5.996172 4.905767 3.913850 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393328 4.393467 3.716287 2.719979 37 H 5.619811 6.447357 7.277649 7.658508 7.171681 38 H 7.203247 7.826025 8.373872 8.754041 8.435868 39 H 9.221543 9.674672 9.978395 10.340794 10.172250 40 H 8.333590 8.617151 8.309193 8.278355 8.238827 41 H 5.998271 6.449359 6.271859 6.162872 5.940917 42 H 4.301861 5.233564 5.253075 4.242995 2.943949 43 H 4.682500 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336536 7.344901 9.049778 9.480734 10.914476 33 H 5.013455 6.460467 8.788291 8.611397 9.788180 34 H 2.957259 3.082347 4.330646 4.711506 6.048859 35 H 4.911962 5.352015 6.820735 6.401371 7.109086 36 H 1.084771 2.124515 4.474397 3.905403 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724354 4.038079 2.672948 2.143075 42 H 2.760565 4.149339 6.477272 6.206922 7.349712 43 H 3.055406 4.069635 6.033440 6.079949 7.350406 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250635 13.647951 12.780759 11.405860 33 H 11.075536 12.195833 12.177289 11.026023 9.778396 34 H 6.957583 8.235239 8.702334 8.003040 6.681366 35 H 8.179989 9.038590 8.959031 7.997402 7.017626 36 H 6.266675 7.325060 7.300055 6.200680 4.911997 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629496 9.736893 9.744161 8.637509 7.372444 43 H 8.475187 9.679280 9.902790 8.966641 7.654555 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464202 4.165480 0.000000 34 H 10.093433 5.613453 6.080073 0.000000 35 H 10.079134 8.068069 6.990084 4.187498 0.000000 36 H 8.614022 6.907121 4.888414 3.966269 5.163315 37 H 6.629583 9.734656 9.760874 5.038970 7.636617 38 H 4.579474 11.774139 11.296470 6.834213 8.512098 39 H 2.673054 14.055451 13.177905 9.004552 9.927073 40 H 2.673625 13.260589 11.199745 8.624852 8.188753 41 H 4.594424 10.786816 8.888492 6.298055 6.382627 42 H 11.046233 5.198020 2.576387 4.787133 6.238437 43 H 11.257234 4.795940 3.547667 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630403 2.244215 0.000000 39 H 8.328805 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093082 4.788843 4.289260 4.949275 2.476240 42 H 2.497863 7.479698 8.880009 10.713750 8.884014 43 H 3.190410 6.906009 8.539468 10.563550 9.380957 41 42 43 41 H 0.000000 42 H 6.534177 0.000000 43 H 6.999220 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196594 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132866625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000058 -0.000043 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2544 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1764 1228. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001088 0.000000065 -0.000000426 2 9 0.000000595 0.000001965 -0.000000427 3 9 0.000001342 -0.000000209 0.000000586 4 8 -0.000000480 -0.000000058 -0.000000277 5 1 -0.000000531 -0.000000038 -0.000000110 6 7 0.000000821 -0.000000340 0.000000352 7 7 -0.000000029 -0.000000222 0.000000057 8 7 0.000000364 -0.000000588 0.000000316 9 7 -0.000000285 -0.000000179 -0.000000020 10 7 -0.000000487 -0.000000314 -0.000000108 11 6 0.000000159 -0.000000263 0.000000202 12 6 0.000000852 -0.000000693 0.000000641 13 6 0.000000203 -0.000000792 0.000000331 14 6 -0.000000093 -0.000000385 0.000000102 15 6 0.000000601 0.000000327 0.000000073 16 6 0.000000252 0.000000965 -0.000000189 17 6 0.000000763 0.000001295 -0.000000152 18 6 0.000001407 0.000001313 0.000000112 19 6 0.000001572 0.000000799 0.000000336 20 6 0.000001113 0.000000167 0.000000391 21 6 0.000000137 -0.000000266 0.000000105 22 6 -0.000000351 -0.000000142 -0.000000064 23 6 -0.000001148 0.000000188 -0.000000575 24 6 -0.000000747 -0.000000049 -0.000000232 25 6 -0.000000664 -0.000000062 -0.000000235 26 6 -0.000001133 0.000000052 -0.000000539 27 6 -0.000001137 0.000000080 -0.000000336 28 6 -0.000000610 -0.000000228 -0.000000114 29 6 -0.000000110 -0.000000308 0.000000155 30 6 -0.000000155 -0.000000411 0.000000006 31 6 -0.000000502 -0.000000272 -0.000000150 32 1 0.000000025 0.000000080 -0.000000032 33 1 0.000001234 -0.000000876 0.000000801 34 1 -0.000000161 0.000000930 -0.000000391 35 1 0.000001592 0.000001608 0.000000065 36 1 0.000000410 -0.000000600 0.000000386 37 1 -0.000001643 0.000000283 -0.000000736 38 1 -0.000001577 0.000000186 -0.000000672 39 1 -0.000001468 0.000000108 -0.000000613 40 1 0.000000299 -0.000000517 0.000000282 41 1 0.000000220 -0.000000396 0.000000199 42 1 0.000000595 -0.000001005 0.000000578 43 1 -0.000000156 -0.000001201 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000025 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 40 DE= -4.82D-11 DEPred=-3.47D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00214 0.00259 0.00437 0.00957 Eigenvalues --- 0.01248 0.01524 0.01539 0.01586 0.01820 Eigenvalues --- 0.01868 0.01918 0.01978 0.02060 0.02113 Eigenvalues --- 0.02127 0.02171 0.02176 0.02192 0.02211 Eigenvalues --- 0.02222 0.02234 0.02244 0.02293 0.02408 Eigenvalues --- 0.02430 0.02534 0.02541 0.02599 0.02686 Eigenvalues --- 0.02876 0.03630 0.04215 0.05276 0.05661 Eigenvalues --- 0.05739 0.05883 0.06467 0.06523 0.07477 Eigenvalues --- 0.08286 0.08578 0.09184 0.10181 0.12499 Eigenvalues --- 0.13022 0.14771 0.15724 0.15860 0.15940 Eigenvalues --- 0.15985 0.16000 0.16002 0.16015 0.16131 Eigenvalues --- 0.16479 0.17541 0.19834 0.20169 0.21026 Eigenvalues --- 0.22028 0.22443 0.22865 0.22923 0.23972 Eigenvalues --- 0.24013 0.24286 0.24352 0.24504 0.24986 Eigenvalues --- 0.25222 0.25802 0.25964 0.27144 0.28075 Eigenvalues --- 0.29196 0.29936 0.30807 0.31890 0.32550 Eigenvalues --- 0.33237 0.34160 0.34398 0.34996 0.35136 Eigenvalues --- 0.35292 0.35332 0.35404 0.35443 0.35476 Eigenvalues --- 0.35535 0.35643 0.35746 0.35810 0.35894 Eigenvalues --- 0.36007 0.36213 0.36972 0.40364 0.42339 Eigenvalues --- 0.42760 0.43700 0.44070 0.46041 0.46401 Eigenvalues --- 0.46891 0.47849 0.48338 0.49362 0.50297 Eigenvalues --- 0.50787 0.51624 0.52108 0.52670 0.53377 Eigenvalues --- 0.54728 0.56325 0.56959 0.58742 0.60808 Eigenvalues --- 0.64935 0.67508 1.32645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.37013983D-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: 0.85981 0.14019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 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0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D5 -0.81197 0.00000 0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 0.00000 0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 0.00000 0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 -0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 -0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 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0.00000 -0.00000 -0.92706 D37 2.85159 0.00000 -0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 -0.00000 0.00000 -0.00000 1.54332 D39 -0.04050 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 -0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 -0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 -0.00000 -0.00000 -0.00000 0.21240 D47 -2.86200 -0.00000 0.00000 -0.00000 -0.00000 -2.86200 D48 0.29381 -0.00000 -0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00000 -0.00000 2.30849 D52 -0.81888 -0.00000 0.00000 -0.00000 -0.00000 -0.81888 D53 0.04938 0.00000 -0.00000 0.00000 0.00000 0.04938 D54 3.05221 -0.00000 -0.00000 0.00000 0.00000 3.05222 D55 -2.50200 0.00000 -0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 -0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 -0.00000 0.00000 0.00000 1.21320 D58 -2.06716 0.00000 -0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 -0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 -0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 -0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 0.00000 -0.00000 0.48200 D69 0.49019 0.00000 -0.00000 0.00000 0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00000 0.00002 0.00002 -0.10104 D76 3.01424 0.00000 0.00000 0.00002 0.00002 3.01426 D77 1.23575 0.00000 0.00000 0.00001 0.00002 1.23577 D78 -1.93213 0.00000 0.00000 0.00001 0.00002 -1.93212 D79 -2.69643 0.00000 0.00000 0.00001 0.00002 -2.69641 D80 0.41887 0.00000 0.00000 0.00001 0.00002 0.41889 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D84 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D85 -3.13145 -0.00000 0.00001 -0.00000 0.00001 -3.13144 D86 0.01016 0.00000 0.00001 -0.00000 0.00001 0.01017 D87 0.01010 0.00000 0.00001 -0.00000 0.00001 0.01011 D88 -3.13147 0.00000 0.00001 0.00000 0.00001 -3.13146 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D91 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000020 0.000004 NO Predicted change in Energy=-4.272251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714820 5.283726 7.309058 2 9 0 -1.130372 7.886347 3.768939 3 9 0 3.826280 9.716506 3.933266 4 8 0 3.137634 5.680847 4.877197 5 1 0 3.380805 5.430046 3.960005 6 7 0 5.335957 7.391603 0.973722 7 7 0 4.510241 5.992796 2.527540 8 7 0 5.002900 7.110378 3.114382 9 7 0 2.012578 7.549078 8.470225 10 7 0 -0.431828 9.366590 15.445783 11 6 0 4.730232 6.212083 1.245465 12 6 0 5.485305 7.930064 2.170496 13 6 0 4.930811 7.266206 4.557772 14 6 0 3.525321 6.992668 5.056350 15 6 0 2.377729 8.046686 4.914710 16 6 0 1.040002 7.523741 4.556922 17 6 0 0.084633 8.353381 4.103969 18 6 0 0.277562 9.784812 4.203527 19 6 0 1.553445 10.216501 4.185633 20 6 0 2.587036 9.398810 4.376365 21 6 0 3.030352 7.621049 6.288094 22 6 0 2.280743 6.932594 7.358752 23 6 0 1.075171 5.487424 8.887483 24 6 0 1.326177 6.745619 9.353967 25 6 0 0.940858 7.293133 10.667805 26 6 0 0.253441 6.519197 11.609382 27 6 0 -0.101773 7.047208 12.837640 28 6 0 0.228704 8.370369 13.146672 29 6 0 0.915418 9.153498 12.215164 30 6 0 1.265583 8.614975 10.988914 31 6 0 -0.136880 8.921817 14.418768 32 1 0 4.443814 5.496626 0.488040 33 1 0 5.924479 8.890453 2.396127 34 1 0 0.834937 6.468759 4.676342 35 1 0 -0.580552 10.403774 4.459113 36 1 0 3.635181 8.426699 6.690386 37 1 0 0.561138 4.674037 9.376893 38 1 0 -0.009809 5.491640 11.387377 39 1 0 -0.634096 6.439714 13.560189 40 1 0 1.171337 10.179037 12.455039 41 1 0 1.797369 9.215170 10.261683 42 1 0 5.269826 8.266236 4.808500 43 1 0 5.592489 6.534101 5.027341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234616 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845357 4.930349 4.201402 0.000000 5 H 3.743404 5.140101 4.309629 0.981466 0.000000 6 N 7.595542 7.061970 4.055021 4.795459 4.072862 7 N 5.583913 6.078086 4.038550 2.739024 1.908997 8 N 5.634132 6.216720 2.974376 2.937736 2.483905 9 N 2.562965 5.665155 5.345209 4.203081 5.167633 10 N 9.353297 11.791004 12.279738 11.748224 12.726180 11 C 6.835329 6.596800 4.508036 4.001008 3.130697 12 C 6.901050 6.806182 3.008504 4.230457 3.725768 13 C 4.673586 6.143677 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715683 3.693951 2.418642 2.485167 2.960477 16 C 3.612105 2.337290 3.600071 2.810497 3.196753 17 C 4.727884 1.344100 3.985871 4.130512 4.408102 18 C 5.654185 2.403189 3.559650 5.047413 5.352888 19 C 5.840727 3.578564 2.340825 4.853871 5.128382 20 C 5.127901 4.059019 1.353881 3.791733 4.068723 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908478 3.875470 23 C 1.715246 6.067846 7.070926 4.513708 5.440523 24 C 2.543586 6.207128 6.667884 4.945360 5.920056 25 C 3.989726 7.227465 7.717021 6.399721 7.376925 26 C 4.706889 8.078155 9.050454 7.371819 8.335444 27 C 6.080715 9.165343 10.091711 8.702261 9.672434 28 C 6.768577 9.488058 9.982058 9.169493 10.147714 29 C 6.299528 8.782349 8.796586 8.416846 9.385621 30 C 4.984011 7.641959 7.586350 7.033261 8.001468 31 C 8.198321 10.746073 11.237612 10.595655 11.573777 32 H 7.349764 6.895405 5.482547 4.583094 3.631661 33 H 7.407200 7.256981 2.729029 4.921766 4.570602 34 H 3.018227 2.587543 4.477517 2.442040 2.841392 35 H 6.293315 2.667598 4.490993 6.025424 6.378043 36 H 3.734812 5.615811 3.049890 3.327899 4.061972 37 H 2.445127 6.680516 8.106832 5.281975 6.153434 38 H 4.432861 8.064173 9.387697 7.233578 8.164920 39 H 6.777193 9.909976 11.104502 9.497166 10.454779 40 H 7.123241 9.273760 8.937744 9.029048 9.979993 41 H 4.917424 7.245216 6.664584 6.578787 7.519680 42 H 5.271264 6.495194 2.225566 3.351894 3.511740 43 H 4.669689 6.972016 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631429 6.149760 0.000000 10 N 15.703772 14.236837 13.663463 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605112 13 C 3.609055 2.433165 1.453565 4.889110 12.317398 14 C 4.483905 2.892178 2.443018 3.775252 11.368151 15 C 4.971079 3.803242 3.318038 3.608690 10.979037 16 C 5.595713 4.301714 4.237493 4.032430 11.141350 17 C 6.188688 5.257708 5.168528 4.840255 11.398687 18 C 6.461150 5.924854 5.537839 5.119912 11.272376 19 C 5.709975 5.415866 4.763856 5.067907 11.465366 20 C 4.812839 4.326408 3.558921 4.528929 11.473735 21 C 5.797500 4.356954 3.771496 2.408888 9.944691 22 C 7.093210 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168663 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043769 9.750481 3.742930 4.826511 27 C 13.055270 11.343749 10.981959 4.878183 3.505835 28 C 13.237172 11.694032 11.181564 5.072068 2.591268 29 C 12.207189 10.805686 10.183619 4.219300 3.506762 30 C 10.879735 9.433900 8.845315 2.835124 4.828024 31 C 14.596669 13.098710 12.549414 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201314 33 H 2.148521 3.227035 2.129287 7.348261 14.523184 34 H 5.900865 4.283894 4.497033 4.116732 11.224214 35 H 7.498413 7.007416 6.620400 5.564408 11.036520 36 H 6.053454 4.900908 4.048600 2.563374 9.699533 37 H 10.039788 8.015497 8.055064 3.345831 7.735468 38 H 11.858806 9.958852 9.807651 4.102789 5.627077 39 H 13.963050 12.181268 11.888667 5.843227 3.487547 40 H 12.527349 11.279545 10.552034 4.848000 3.489235 41 H 10.105108 8.806835 8.111072 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119052 43 H 4.151258 2.777278 2.083056 5.069457 12.363629 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728996 4.147449 2.693470 1.564603 0.000000 16 C 5.128742 5.061704 3.899323 2.590035 1.480202 17 C 5.859846 5.751936 4.987316 3.820589 2.451459 18 C 6.429682 5.890153 5.302980 4.367072 2.817369 19 C 5.896773 4.974746 4.499925 3.878085 2.432919 20 C 4.954902 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398433 6.064357 4.790258 4.901980 24 C 8.810225 8.384719 6.022282 4.833920 4.744001 25 C 10.213155 9.657222 7.297462 6.185318 5.977504 26 C 11.293660 10.883727 8.494764 7.339728 7.187799 27 C 12.586669 12.074057 9.691805 8.585294 8.361801 28 C 12.905839 12.177937 9.853842 8.844153 8.514005 29 C 11.980778 11.102973 8.849910 7.920189 7.527285 30 C 10.616613 9.799982 7.524138 6.552374 6.201272 31 C 14.302705 13.513427 11.209897 10.236611 9.869967 32 H 1.080558 3.136397 4.464448 4.894000 5.510619 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197127 5.480930 4.174465 2.767138 2.219658 35 H 7.490143 6.939138 6.342648 5.371269 3.809837 36 H 5.979200 4.909074 2.751989 2.176830 2.208760 37 H 9.266448 9.315648 7.002665 5.729706 5.880973 38 H 11.218085 11.004231 8.614077 7.404873 7.356903 39 H 13.434295 13.015119 10.615781 9.482710 9.295040 40 H 12.411971 11.377171 9.218734 8.392543 7.928358 41 H 9.945472 8.984413 6.793491 5.917839 5.503844 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652118 2.647956 22 C 3.120760 4.175541 4.701417 4.624034 3.882096 23 C 4.785561 5.663646 6.406494 6.685829 6.159128 24 C 4.868164 5.629282 6.071517 6.229795 5.779767 25 C 6.116037 6.703820 6.959549 7.137219 6.835642 26 C 7.166937 7.728128 8.093918 8.394767 8.127384 27 C 8.372636 8.832772 9.065665 9.361698 9.184384 28 C 8.669417 9.043867 9.054440 9.244640 9.139896 29 C 7.830729 8.192795 8.061746 8.124680 8.018806 30 C 6.527802 6.990389 6.956017 6.995168 6.788699 31 C 10.029740 10.332825 10.260003 10.452294 10.416194 32 H 5.678990 6.343378 7.039250 6.656098 5.813238 33 H 5.513171 6.108107 5.996187 4.905780 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393327 4.393466 3.716289 2.719982 37 H 5.619809 6.447353 7.277648 7.658509 7.171682 38 H 7.203240 7.826016 8.373865 8.754038 8.435868 39 H 9.221526 9.674647 9.978373 10.340781 10.172245 40 H 8.333553 8.617094 8.309133 8.278314 8.238806 41 H 5.998236 6.449309 6.271806 6.162836 5.940898 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013459 6.460470 8.788293 8.611402 9.788186 34 H 2.957256 3.082340 4.330640 4.711491 6.048838 35 H 4.911960 5.352009 6.820731 6.401352 7.109053 36 H 1.084771 2.124516 4.474396 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760563 4.149338 6.477270 6.206924 7.349718 43 H 3.055405 4.069636 6.033439 6.079955 7.350418 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250634 13.647949 12.780756 11.405858 33 H 11.075541 12.195839 12.177297 11.026032 9.778404 34 H 6.957566 8.235219 8.702306 8.003008 6.681337 35 H 8.179965 9.038555 8.958979 7.997340 7.017572 36 H 6.266678 7.325064 7.300061 6.200687 4.912004 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629499 9.736899 9.744171 8.637521 7.372455 43 H 8.475195 9.679291 9.902808 8.966663 7.654574 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093404 5.613458 6.080084 0.000000 35 H 10.079076 8.068071 6.990099 4.187498 0.000000 36 H 8.614028 6.907121 4.888417 3.966267 5.163314 37 H 6.629583 9.734657 9.760876 5.038966 7.636616 38 H 4.579474 11.774139 11.296473 6.834205 8.512088 39 H 2.673054 14.055450 13.177910 9.004535 9.927045 40 H 2.673625 13.260586 11.199755 8.624816 8.188678 41 H 4.594424 10.786813 8.888501 6.298022 6.382562 42 H 11.046244 5.198020 2.576386 4.787132 6.238435 43 H 11.257254 4.795942 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630404 2.244215 0.000000 39 H 8.328807 4.695334 2.451466 0.000000 40 H 6.509411 6.336588 4.950424 4.296916 0.000000 41 H 4.093092 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880009 10.713755 8.884029 43 H 3.190408 6.906008 8.539469 10.563559 9.380983 41 42 43 41 H 0.000000 42 H 6.534190 0.000000 43 H 6.999244 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137542685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000009 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1153 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2752 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001055 0.000000185 -0.000000483 2 9 0.000000525 0.000001951 -0.000000477 3 9 0.000001484 -0.000000217 0.000000587 4 8 -0.000000608 -0.000000073 -0.000000103 5 1 -0.000000469 -0.000000072 -0.000000283 6 7 0.000000738 -0.000000432 0.000000540 7 7 -0.000000056 -0.000000410 0.000000104 8 7 0.000000411 -0.000000592 0.000000370 9 7 -0.000000219 -0.000000246 -0.000000062 10 7 -0.000000439 -0.000000325 -0.000000109 11 6 0.000000309 -0.000000082 0.000000086 12 6 0.000000793 -0.000000576 0.000000425 13 6 0.000000140 -0.000000866 0.000000367 14 6 0.000000147 0.000000025 0.000000129 15 6 0.000000306 -0.000000054 0.000000119 16 6 0.000000341 0.000000872 -0.000000170 17 6 0.000000914 0.000001483 -0.000000145 18 6 0.000001279 0.000001244 0.000000071 19 6 0.000001377 0.000000779 0.000000333 20 6 0.000001280 0.000000219 0.000000478 21 6 0.000000065 -0.000000331 0.000000179 22 6 -0.000000369 -0.000000082 -0.000000129 23 6 -0.000001286 0.000000118 -0.000000496 24 6 -0.000000688 -0.000000000 -0.000000259 25 6 -0.000000710 -0.000000111 -0.000000229 26 6 -0.000001198 0.000000048 -0.000000440 27 6 -0.000001145 -0.000000144 -0.000000525 28 6 -0.000000529 -0.000000205 -0.000000227 29 6 -0.000000011 -0.000000345 -0.000000015 30 6 -0.000000132 -0.000000248 0.000000057 31 6 -0.000000606 -0.000000170 0.000000088 32 1 0.000000046 0.000000075 0.000000005 33 1 0.000001235 -0.000000891 0.000000764 34 1 -0.000000148 0.000001016 -0.000000385 35 1 0.000001635 0.000001596 0.000000049 36 1 0.000000400 -0.000000626 0.000000318 37 1 -0.000001642 0.000000273 -0.000000719 38 1 -0.000001613 0.000000224 -0.000000684 39 1 -0.000001522 0.000000110 -0.000000595 40 1 0.000000360 -0.000000497 0.000000325 41 1 0.000000242 -0.000000425 0.000000250 42 1 0.000000619 -0.000001009 0.000000567 43 1 -0.000000202 -0.000001185 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000067 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 41 DE= 8.19D-12 DEPred=-4.27D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00104 0.00217 0.00356 0.00470 0.00976 Eigenvalues --- 0.01262 0.01511 0.01542 0.01596 0.01824 Eigenvalues --- 0.01866 0.01928 0.01975 0.02065 0.02112 Eigenvalues --- 0.02128 0.02172 0.02175 0.02202 0.02210 Eigenvalues --- 0.02226 0.02234 0.02252 0.02296 0.02410 Eigenvalues --- 0.02441 0.02536 0.02555 0.02600 0.02696 Eigenvalues --- 0.02906 0.03646 0.04033 0.05304 0.05663 Eigenvalues --- 0.05746 0.05880 0.06489 0.06552 0.07485 Eigenvalues --- 0.08352 0.08545 0.09200 0.10159 0.12429 Eigenvalues --- 0.13023 0.14680 0.15708 0.15862 0.15930 Eigenvalues --- 0.15986 0.16000 0.16003 0.16014 0.16114 Eigenvalues --- 0.16500 0.17587 0.19786 0.20145 0.21037 Eigenvalues --- 0.22011 0.22368 0.22833 0.22918 0.23968 Eigenvalues --- 0.24025 0.24285 0.24364 0.24512 0.24987 Eigenvalues --- 0.25223 0.25830 0.25968 0.27131 0.27730 Eigenvalues --- 0.29263 0.29914 0.30710 0.31947 0.32602 Eigenvalues --- 0.33258 0.34188 0.34409 0.34981 0.35137 Eigenvalues --- 0.35284 0.35327 0.35396 0.35437 0.35476 Eigenvalues --- 0.35497 0.35642 0.35717 0.35779 0.35860 Eigenvalues --- 0.35999 0.36204 0.36954 0.40419 0.42302 Eigenvalues --- 0.42758 0.43730 0.44214 0.46035 0.46369 Eigenvalues --- 0.46878 0.47676 0.48315 0.49377 0.50156 Eigenvalues --- 0.50701 0.51547 0.51997 0.52707 0.53316 Eigenvalues --- 0.54494 0.56315 0.56944 0.58755 0.60745 Eigenvalues --- 0.64923 0.67508 1.33958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.07160991D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.03767050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00539 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 0.00000 0.00000 0.00001 0.00001 3.13887 D5 -0.81198 0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73867 -0.00000 0.00000 0.00001 0.00001 1.73868 D7 2.95991 0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 -0.00000 0.00000 0.00000 0.00000 0.00830 D20 -0.87345 -0.00000 0.00000 -0.00001 -0.00001 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00001 -0.00001 -3.02866 D22 1.18403 -0.00000 0.00000 -0.00001 -0.00001 1.18403 D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24967 D24 0.09447 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 -0.00000 0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00001 -0.00001 -3.14022 D30 1.14688 -0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 -0.00000 0.00000 -0.00001 -0.00001 -1.35766 D32 -2.66592 -0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 0.00000 -0.00001 -0.00001 0.75568 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55258 D36 -0.92706 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D37 2.85158 -0.00000 0.00000 -0.00001 -0.00001 2.85158 D38 1.54332 -0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07202 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 -0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86200 0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81888 -0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04938 0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05221 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 -0.00001 -0.00001 -0.10105 D76 3.01426 -0.00000 0.00000 -0.00001 -0.00001 3.01425 D77 1.23577 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0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00046 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00001 0.00001 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.024800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714825 5.283730 7.309061 2 9 0 -1.130380 7.886283 3.768917 3 9 0 3.826243 9.716517 3.933251 4 8 0 3.137653 5.680853 4.877204 5 1 0 3.380836 5.430048 3.960016 6 7 0 5.335963 7.391611 0.973728 7 7 0 4.510275 5.992799 2.527556 8 7 0 5.002907 7.110397 3.114389 9 7 0 2.012567 7.549087 8.470223 10 7 0 -0.431781 9.366580 15.445805 11 6 0 4.730265 6.212079 1.245479 12 6 0 5.485296 7.930086 2.170498 13 6 0 4.930808 7.266236 4.557777 14 6 0 3.525320 6.992680 5.056352 15 6 0 2.377714 8.046681 4.914702 16 6 0 1.039996 7.523715 4.556912 17 6 0 0.084617 8.353337 4.103949 18 6 0 0.277523 9.784773 4.203500 19 6 0 1.553400 10.216479 4.185609 20 6 0 2.587002 9.398805 4.376349 21 6 0 3.030338 7.621062 6.288090 22 6 0 2.280735 6.932603 7.358751 23 6 0 1.075175 5.487428 8.887486 24 6 0 1.326172 6.745626 9.353966 25 6 0 0.940856 7.293138 10.667806 26 6 0 0.253343 6.519237 11.609341 27 6 0 -0.101859 7.047244 12.837604 28 6 0 0.228726 8.370367 13.146683 29 6 0 0.915533 9.153463 12.215216 30 6 0 1.265685 8.614943 10.988960 31 6 0 -0.136845 8.921810 14.418785 32 1 0 4.443866 5.496609 0.488060 33 1 0 5.924447 8.890487 2.396121 34 1 0 0.834946 6.468730 4.676337 35 1 0 -0.580601 10.403722 4.459079 36 1 0 3.635156 8.426721 6.690380 37 1 0 0.561156 4.674035 9.376902 38 1 0 -0.009999 5.491712 11.387296 39 1 0 -0.634257 6.439776 13.560120 40 1 0 1.171534 10.178973 12.455127 41 1 0 1.797542 9.215113 10.261760 42 1 0 5.269805 8.266274 4.808499 43 1 0 5.592496 6.534146 5.027356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234606 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845360 4.930348 4.201403 0.000000 5 H 3.743408 5.140105 4.309631 0.981466 0.000000 6 N 7.595541 7.061967 4.055023 4.795455 4.072857 7 N 5.583916 6.078096 4.038558 2.739024 1.908996 8 N 5.634134 6.216721 2.974379 2.937735 2.483903 9 N 2.562965 5.665165 5.345211 4.203082 5.167635 10 N 9.353298 11.791058 12.279745 11.748224 12.726181 11 C 6.835330 6.596807 4.508043 4.001005 3.130694 12 C 6.901049 6.806176 3.008502 4.230453 3.725764 13 C 4.673590 6.143676 2.759342 2.414721 2.476150 14 C 3.357545 4.912389 2.961620 1.379591 1.914327 15 C 3.715680 3.693951 2.418643 2.485168 2.960481 16 C 3.612098 2.337290 3.600070 2.810497 3.196758 17 C 4.727876 1.344100 3.985870 4.130512 4.408106 18 C 5.654178 2.403189 3.559650 5.047413 5.352893 19 C 5.840721 3.578564 2.340825 4.853871 5.128386 20 C 5.127897 4.059019 1.353881 3.791733 4.068727 21 C 2.869856 4.871156 3.251102 2.401359 3.216103 22 C 1.743991 5.043027 4.676838 2.908480 3.875473 23 C 1.715246 6.067844 7.070927 4.513711 5.440526 24 C 2.543586 6.207135 6.667886 4.945362 5.920059 25 C 3.989726 7.227484 7.717024 6.399723 7.376927 26 C 4.706890 8.078104 9.050446 7.371824 8.335449 27 C 6.080716 9.165312 10.091705 8.702266 9.672438 28 C 6.768578 9.488099 9.982063 9.169494 10.147715 29 C 6.299528 8.782453 8.796602 8.416843 9.385620 30 C 4.984011 7.642062 7.586366 7.033257 8.001467 31 C 8.198322 10.746122 11.237618 10.595655 11.573778 32 H 7.349765 6.895417 5.482556 4.583091 3.631658 33 H 7.407198 7.256967 2.729020 4.921762 4.570597 34 H 3.018220 2.587543 4.477516 2.442039 2.841396 35 H 6.293306 2.667598 4.490993 6.025424 6.378047 36 H 3.734813 5.615813 3.049893 3.327898 4.061972 37 H 2.445126 6.680518 8.106833 5.281978 6.153438 38 H 4.432863 8.064052 9.387679 7.233587 8.164928 39 H 6.777195 9.909903 11.104490 9.497173 10.454785 40 H 7.123241 9.273914 8.937769 9.029043 9.979991 41 H 4.917423 7.245381 6.664613 6.578779 7.519676 42 H 5.271268 6.495191 2.225564 3.351894 3.511738 43 H 4.669695 6.972016 3.800552 2.603250 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631431 6.149759 0.000000 10 N 15.703770 14.236836 13.663455 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435247 12 C 1.320800 2.198008 1.339970 7.203578 14.605105 13 C 3.609055 2.433165 1.453565 4.889106 12.317384 14 C 4.483903 2.892181 2.443018 3.775252 11.368148 15 C 4.971079 3.803251 3.318041 3.608692 10.979049 16 C 5.595712 4.301724 4.237495 4.032436 11.141377 17 C 6.188687 5.257719 5.168531 4.840264 11.398729 18 C 6.461151 5.924867 5.537843 5.119921 11.272418 19 C 5.709977 5.415877 4.763859 5.067912 11.465396 20 C 4.812841 4.326418 3.558925 4.528932 11.473750 21 C 5.797499 4.356957 3.771496 2.408888 9.944689 22 C 7.093209 5.403196 5.045437 1.298976 8.870312 23 C 9.187371 7.245966 7.168664 2.302879 7.767257 24 C 9.312578 7.570016 7.251466 1.377567 6.860779 25 C 10.644332 8.983057 8.578330 2.458342 5.386331 26 C 11.819912 10.043776 9.750488 3.742930 4.826512 27 C 13.055269 11.343753 10.981964 4.878183 3.505835 28 C 13.237170 11.694031 11.181558 5.072068 2.591268 29 C 12.207185 10.805681 10.183604 4.219299 3.506762 30 C 10.879732 9.433895 8.845301 2.835123 4.828024 31 C 14.596667 13.098709 12.549408 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592951 16.201319 33 H 2.148522 3.227035 2.129287 7.348255 14.523172 34 H 5.900862 4.283902 4.497034 4.116738 11.224241 35 H 7.498414 7.007428 6.620404 5.564417 11.036574 36 H 6.053454 4.900910 4.048600 2.563372 9.699525 37 H 10.039787 8.015499 8.055065 3.345831 7.735469 38 H 11.858808 9.958864 9.807668 4.102790 5.627077 39 H 13.963051 12.181276 11.888677 5.843227 3.487547 40 H 12.527345 11.279535 10.552012 4.847999 3.489235 41 H 10.105104 8.806824 8.111048 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119036 43 H 4.151259 2.777275 2.083055 5.069450 12.363603 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612255 1.516181 0.000000 15 C 4.729002 4.147447 2.693470 1.564603 0.000000 16 C 5.128748 5.061699 3.899322 2.590034 1.480202 17 C 5.859854 5.751931 4.987315 3.820589 2.451459 18 C 6.429692 5.890149 5.302980 4.367073 2.817370 19 C 5.896783 4.974743 4.499925 3.878085 2.432919 20 C 4.954911 3.927215 3.173986 2.670633 1.470328 21 C 5.504808 4.803840 2.594546 1.468690 1.579008 22 C 6.625061 6.179170 3.870355 2.617946 2.687740 23 C 8.502063 8.398432 6.064358 4.790259 4.901979 24 C 8.810226 8.384717 6.022281 4.833920 4.744002 25 C 10.213156 9.657219 7.297458 6.185317 5.977507 26 C 11.293662 10.883730 8.494777 7.339731 7.187783 27 C 12.586671 12.074058 9.691813 8.585296 8.361790 28 C 12.905840 12.177931 9.853831 8.844152 8.514014 29 C 11.980778 11.102961 8.849883 7.920184 7.527313 30 C 10.616614 9.799970 7.524111 6.552368 6.201302 31 C 14.302706 13.513420 11.209884 10.236609 9.869977 32 H 1.080558 3.136397 4.464448 4.894001 5.510627 33 H 3.150225 1.079875 2.880671 4.053924 4.431091 34 H 5.197130 5.480925 4.174464 2.767137 2.219658 35 H 7.490153 6.939134 6.342648 5.371269 3.809838 36 H 5.979201 4.909073 2.751987 2.176829 2.208761 37 H 9.266449 9.315647 7.002665 5.729707 5.880973 38 H 11.218087 11.004240 8.614107 7.404880 7.356869 39 H 13.434297 13.015124 10.615798 9.482714 9.295018 40 H 12.411970 11.377153 9.218693 8.392535 7.928401 41 H 9.945471 8.984395 6.793445 5.917829 5.503895 42 H 4.148003 2.668053 1.085291 2.174097 2.902360 43 H 3.892269 3.181474 1.092836 2.117619 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074942 3.652118 2.647956 22 C 3.120761 4.175542 4.701419 4.624034 3.882096 23 C 4.785559 5.663644 6.406492 6.685826 6.159127 24 C 4.868167 5.629287 6.071522 6.229797 5.779768 25 C 6.116047 6.703833 6.959562 7.137227 6.835646 26 C 7.166907 7.728085 8.093873 8.394733 8.127364 27 C 8.372618 8.832745 9.065636 9.361675 9.184370 28 C 8.669438 9.043898 9.054471 9.244661 9.139908 29 C 7.830785 8.192879 8.061836 8.124744 8.018842 30 C 6.527861 6.990475 6.956108 6.995233 6.788736 31 C 10.029765 10.332862 10.260042 10.452320 10.416208 32 H 5.679000 6.343391 7.039265 6.656112 5.813249 33 H 5.513161 6.108095 5.996175 4.905769 3.913850 34 H 1.081342 2.107692 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393329 4.393470 3.716292 2.719984 37 H 5.619810 6.447354 7.277648 7.658509 7.171682 38 H 7.203171 7.825918 8.373766 8.753967 8.435826 39 H 9.221486 9.674588 9.978310 10.340734 10.172218 40 H 8.333637 8.617221 8.309272 8.278415 8.238863 41 H 5.998333 6.449450 6.271960 6.162951 5.940964 42 H 4.301858 5.233560 5.253070 4.242990 2.943945 43 H 4.682502 5.873574 6.284445 5.530137 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953694 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336538 7.344903 9.049780 9.480736 10.914478 33 H 5.013454 6.460467 8.788291 8.611397 9.788180 34 H 2.957256 3.082341 4.330640 4.711496 6.048849 35 H 4.911962 5.352010 6.820728 6.401357 7.109069 36 H 1.084771 2.124515 4.474396 3.905404 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307114 4.853124 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455428 3.724352 4.038078 2.672947 2.143075 42 H 2.760562 4.149337 6.477271 6.206923 7.349712 43 H 3.055403 4.069635 6.033441 6.079951 7.350408 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250635 13.647953 12.780763 11.405865 33 H 11.075543 12.195838 12.177288 11.026014 9.778387 34 H 6.957540 8.235203 8.702327 8.003061 6.681391 35 H 8.179911 9.038520 8.959019 7.997452 7.017682 36 H 6.266684 7.325067 7.300054 6.200671 4.911986 37 H 2.912611 4.248314 5.290050 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736906 9.744159 8.637491 7.372425 43 H 8.475217 9.679304 9.902788 8.966613 7.654524 31 32 33 34 35 31 C 0.000000 32 H 15.059217 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093428 5.613464 6.080074 0.000000 35 H 10.079124 8.068086 6.990088 4.187498 0.000000 36 H 8.614021 6.907123 4.888414 3.966267 5.163318 37 H 6.629584 9.734658 9.760873 5.038968 7.636616 38 H 4.579474 11.774136 11.296483 6.834141 8.511970 39 H 2.673054 14.055449 13.177915 9.004499 9.926968 40 H 2.673625 13.260595 11.199730 8.624893 8.188851 41 H 4.594425 10.786822 8.888475 6.298108 6.382748 42 H 11.046230 5.198020 2.576385 4.787129 6.238432 43 H 11.257230 4.795940 3.547665 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630419 2.244215 0.000000 39 H 8.328815 4.695335 2.451466 0.000000 40 H 6.509387 6.336590 4.950424 4.296916 0.000000 41 H 4.093060 4.788843 4.289260 4.949275 2.476241 42 H 2.497859 7.479697 8.880039 10.713773 8.883983 43 H 3.190403 6.906008 8.539523 10.563590 9.380909 41 42 43 41 H 0.000000 42 H 6.534139 0.000000 43 H 6.999161 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0131593823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000058 -0.000048 0.000031 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2752 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001041 0.000000283 -0.000000491 2 9 0.000000558 0.000001966 -0.000000436 3 9 0.000001353 -0.000000243 0.000000639 4 8 -0.000000705 -0.000000175 0.000000043 5 1 -0.000000472 -0.000000029 -0.000000304 6 7 0.000000739 -0.000000488 0.000000501 7 7 -0.000000094 -0.000000354 0.000000112 8 7 0.000000300 -0.000000626 0.000000274 9 7 -0.000000195 -0.000000211 -0.000000032 10 7 -0.000000466 -0.000000335 -0.000000185 11 6 0.000000297 -0.000000028 0.000000051 12 6 0.000000906 -0.000000606 0.000000570 13 6 0.000000254 -0.000000908 0.000000434 14 6 0.000000286 0.000000099 0.000000051 15 6 0.000000224 -0.000000034 -0.000000061 16 6 0.000000450 0.000000785 -0.000000169 17 6 0.000000768 0.000001673 -0.000000187 18 6 0.000001220 0.000001015 0.000000104 19 6 0.000001558 0.000000794 0.000000355 20 6 0.000001342 0.000000310 0.000000364 21 6 -0.000000021 -0.000000391 0.000000371 22 6 -0.000000245 -0.000000135 -0.000000183 23 6 -0.000001304 0.000000045 -0.000000385 24 6 -0.000000700 -0.000000046 -0.000000341 25 6 -0.000000703 -0.000000154 -0.000000217 26 6 -0.000001198 0.000000024 -0.000000298 27 6 -0.000001055 -0.000000025 -0.000000556 28 6 -0.000000565 -0.000000160 -0.000000166 29 6 -0.000000135 -0.000000484 0.000000039 30 6 -0.000000146 -0.000000089 0.000000106 31 6 -0.000000524 -0.000000247 -0.000000064 32 1 0.000000025 0.000000108 -0.000000012 33 1 0.000001240 -0.000000902 0.000000702 34 1 -0.000000163 0.000000998 -0.000000374 35 1 0.000001610 0.000001661 0.000000083 36 1 0.000000370 -0.000000569 0.000000274 37 1 -0.000001649 0.000000276 -0.000000724 38 1 -0.000001568 0.000000178 -0.000000684 39 1 -0.000001494 0.000000083 -0.000000609 40 1 0.000000322 -0.000000468 0.000000276 41 1 0.000000211 -0.000000406 0.000000244 42 1 0.000000648 -0.000001028 0.000000563 43 1 -0.000000236 -0.000001158 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000048 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 42 DE= 9.09D-12 DEPred=-5.02D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00076 0.00266 0.00288 0.00425 0.00974 Eigenvalues --- 0.01257 0.01502 0.01540 0.01590 0.01823 Eigenvalues --- 0.01870 0.01927 0.01973 0.02060 0.02110 Eigenvalues --- 0.02126 0.02171 0.02176 0.02201 0.02211 Eigenvalues --- 0.02226 0.02235 0.02246 0.02294 0.02408 Eigenvalues --- 0.02447 0.02535 0.02559 0.02601 0.02695 Eigenvalues --- 0.02890 0.03707 0.04232 0.05296 0.05657 Eigenvalues --- 0.05748 0.05883 0.06506 0.06562 0.07490 Eigenvalues --- 0.08308 0.08534 0.09195 0.10201 0.12520 Eigenvalues --- 0.13065 0.14744 0.15739 0.15864 0.15941 Eigenvalues --- 0.15985 0.16000 0.16003 0.16014 0.16116 Eigenvalues --- 0.16503 0.17573 0.19897 0.20147 0.21024 Eigenvalues --- 0.22026 0.22420 0.22864 0.22920 0.23969 Eigenvalues --- 0.24014 0.24292 0.24369 0.24528 0.24987 Eigenvalues --- 0.25235 0.25832 0.26025 0.27120 0.27899 Eigenvalues --- 0.29270 0.29965 0.30761 0.31931 0.32568 Eigenvalues --- 0.33264 0.34197 0.34410 0.34986 0.35134 Eigenvalues --- 0.35294 0.35330 0.35402 0.35446 0.35477 Eigenvalues --- 0.35540 0.35650 0.35756 0.35800 0.35913 Eigenvalues --- 0.36009 0.36220 0.36966 0.40404 0.42338 Eigenvalues --- 0.42759 0.44034 0.44166 0.46039 0.46406 Eigenvalues --- 0.46919 0.47894 0.48359 0.49409 0.50258 Eigenvalues --- 0.50708 0.51654 0.52079 0.52698 0.53363 Eigenvalues --- 0.54656 0.56325 0.57035 0.58786 0.60788 Eigenvalues --- 0.64940 0.67501 1.33428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.99157701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76231 0.23769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00048 D92 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.338637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714809 5.283735 7.309056 2 9 0 -1.130375 7.886291 3.768903 3 9 0 3.826251 9.716516 3.933261 4 8 0 3.137650 5.680852 4.877207 5 1 0 3.380830 5.430047 3.960018 6 7 0 5.335964 7.391611 0.973731 7 7 0 4.510269 5.992800 2.527555 8 7 0 5.002907 7.110394 3.114392 9 7 0 2.012570 7.549086 8.470225 10 7 0 -0.431781 9.366579 15.445806 11 6 0 4.730260 6.212082 1.245479 12 6 0 5.485300 7.930083 2.170502 13 6 0 4.930808 7.266231 4.557780 14 6 0 3.525320 6.992679 5.056353 15 6 0 2.377715 8.046681 4.914700 16 6 0 1.039997 7.523717 4.556905 17 6 0 0.084621 8.353342 4.103941 18 6 0 0.277530 9.784777 4.203494 19 6 0 1.553407 10.216482 4.185607 20 6 0 2.587008 9.398805 4.376351 21 6 0 3.030336 7.621061 6.288091 22 6 0 2.280732 6.932603 7.358750 23 6 0 1.075163 5.487432 8.887482 24 6 0 1.326170 6.745627 9.353967 25 6 0 0.940858 7.293138 10.667808 26 6 0 0.253367 6.519228 11.609353 27 6 0 -0.101835 7.047234 12.837616 28 6 0 0.228728 8.370365 13.146685 29 6 0 0.915513 9.153469 12.215209 30 6 0 1.265666 8.614950 10.988953 31 6 0 -0.136844 8.921809 14.418787 32 1 0 4.443856 5.496616 0.488058 33 1 0 5.924456 8.890481 2.396127 34 1 0 0.834945 6.468732 4.676328 35 1 0 -0.580594 10.403728 4.459070 36 1 0 3.635152 8.426722 6.690380 37 1 0 0.561136 4.674042 9.376895 38 1 0 -0.009956 5.491697 11.387316 39 1 0 -0.634216 6.439761 13.560139 40 1 0 1.171498 10.178985 12.455112 41 1 0 1.797506 9.215126 10.261746 42 1 0 5.269811 8.266266 4.808504 43 1 0 5.592493 6.534136 5.027357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234601 0.000000 3 F 5.958501 5.286292 0.000000 4 O 2.845359 4.930348 4.201403 0.000000 5 H 3.743407 5.140100 4.309632 0.981466 0.000000 6 N 7.595541 7.061957 4.055025 4.795456 4.072860 7 N 5.583916 6.078085 4.038558 2.739025 1.908997 8 N 5.634135 6.216716 2.974380 2.937736 2.483904 9 N 2.562965 5.665177 5.345207 4.203080 5.167633 10 N 9.353297 11.791071 12.279740 11.748222 12.726179 11 C 6.835330 6.596794 4.508043 4.001007 3.130696 12 C 6.901050 6.806171 3.008505 4.230455 3.725766 13 C 4.673592 6.143676 2.759342 2.414721 2.476150 14 C 3.357545 4.912389 2.961618 1.379591 1.914327 15 C 3.715677 3.693951 2.418642 2.485166 2.960478 16 C 3.612094 2.337290 3.600071 2.810496 3.196752 17 C 4.727871 1.344100 3.985871 4.130512 4.408102 18 C 5.654172 2.403188 3.559650 5.047412 5.352889 19 C 5.840717 3.578564 2.340826 4.853871 5.128384 20 C 5.127893 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871157 3.251098 2.401358 3.216102 22 C 1.743991 5.043032 4.676834 2.908478 3.875471 23 C 1.715246 6.067848 7.070923 4.513710 5.440524 24 C 2.543586 6.207146 6.667882 4.945360 5.920056 25 C 3.989726 7.227498 7.717019 6.399721 7.376925 26 C 4.706889 8.078134 9.050444 7.371821 8.335446 27 C 6.080715 9.165340 10.091703 8.702263 9.672435 28 C 6.768577 9.488113 9.982059 9.169492 10.147713 29 C 6.299528 8.782453 8.796595 8.416842 9.385619 30 C 4.984011 7.642060 7.586359 7.033256 8.001466 31 C 8.198321 10.746136 11.237613 10.595653 11.573776 32 H 7.349764 6.895400 5.482555 4.583093 3.631660 33 H 7.407200 7.256966 2.729025 4.921764 4.570600 34 H 3.018217 2.587543 4.477517 2.442039 2.841390 35 H 6.293300 2.667598 4.490993 6.025423 6.378043 36 H 3.734815 5.615812 3.049885 3.327898 4.061972 37 H 2.445127 6.680518 8.106829 5.281977 6.153436 38 H 4.432862 8.064095 9.387680 7.233583 8.164925 39 H 6.777194 9.909940 11.104489 9.497170 10.454781 40 H 7.123241 9.273904 8.937760 9.029042 9.979990 41 H 4.917423 7.245364 6.664603 6.578779 7.519675 42 H 5.271270 6.495193 2.225565 3.351894 3.511739 43 H 4.669699 6.972015 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631429 6.149757 0.000000 10 N 15.703768 14.236834 13.663455 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203577 14.605104 13 C 3.609055 2.433165 1.453565 4.889105 12.317384 14 C 4.483902 2.892180 2.443017 3.775251 11.368148 15 C 4.971075 3.803245 3.318038 3.608696 10.979053 16 C 5.595705 4.301715 4.237491 4.032445 11.141385 17 C 6.188678 5.257709 5.168526 4.840274 11.398739 18 C 6.461142 5.924858 5.537839 5.119929 11.272427 19 C 5.709971 5.415871 4.763857 5.067917 11.465400 20 C 4.812838 4.326413 3.558923 4.528934 11.473751 21 C 5.797498 4.356956 3.771496 2.408887 9.944689 22 C 7.093208 5.403195 5.045436 1.298976 8.870312 23 C 9.187371 7.245966 7.168665 2.302879 7.767256 24 C 9.312577 7.570015 7.251465 1.377567 6.860779 25 C 10.644331 8.983056 8.578330 2.458342 5.386331 26 C 11.819910 10.043773 9.750485 3.742930 4.826511 27 C 13.055268 11.343751 10.981961 4.878183 3.505835 28 C 13.237169 11.694030 11.181558 5.072068 2.591268 29 C 12.207184 10.805681 10.183605 4.219299 3.506762 30 C 10.879731 9.433895 8.845302 2.835123 4.828024 31 C 14.596666 13.098708 12.549407 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201317 33 H 2.148521 3.227035 2.129288 7.348255 14.523173 34 H 5.900856 4.283893 4.497030 4.116748 11.224249 35 H 7.498406 7.007419 6.620400 5.564426 11.036585 36 H 6.053453 4.900910 4.048600 2.563370 9.699524 37 H 10.039787 8.015499 8.055066 3.345832 7.735469 38 H 11.858806 9.958860 9.807663 4.102789 5.627077 39 H 13.963049 12.181273 11.888673 5.843227 3.487547 40 H 12.527344 11.279536 10.552015 4.848000 3.489235 41 H 10.105103 8.806826 8.111052 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119037 43 H 4.151259 2.777276 2.083055 5.069449 12.363604 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612254 1.516181 0.000000 15 C 4.728996 4.147445 2.693470 1.564603 0.000000 16 C 5.128739 5.061696 3.899322 2.590034 1.480201 17 C 5.859842 5.751926 4.987315 3.820589 2.451459 18 C 6.429681 5.890145 5.302980 4.367072 2.817369 19 C 5.896775 4.974741 4.499926 3.878085 2.432919 20 C 4.954905 3.927214 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579009 22 C 6.625060 6.179170 3.870355 2.617946 2.687742 23 C 8.502062 8.398433 6.064359 4.790260 4.901979 24 C 8.810225 8.384716 6.022280 4.833920 4.744005 25 C 10.213155 9.657218 7.297457 6.185317 5.977511 26 C 11.293661 10.883728 8.494772 7.339730 7.187791 27 C 12.586670 12.074055 9.691808 8.585294 8.361798 28 C 12.905839 12.177931 9.853830 8.844151 8.514018 29 C 11.980777 11.102962 8.849886 7.920184 7.527313 30 C 10.616613 9.799971 7.524115 6.552369 6.201301 31 C 14.302704 13.513419 11.209884 10.236609 9.869981 32 H 1.080558 3.136397 4.464448 4.894000 5.510620 33 H 3.150224 1.079874 2.880671 4.053925 4.431092 34 H 5.197121 5.480922 4.174464 2.767139 2.219658 35 H 7.490142 6.939130 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266449 9.315647 7.002667 5.729707 5.880972 38 H 11.218086 11.004236 8.614098 7.404878 7.356879 39 H 13.434295 13.015121 10.615791 9.482712 9.295028 40 H 12.411969 11.377155 9.218699 8.392536 7.928398 41 H 9.945470 8.984397 6.793453 5.917831 5.503890 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074942 3.652117 2.647954 22 C 3.120765 4.175546 4.701420 4.624034 3.882095 23 C 4.785561 5.663646 6.406492 6.685825 6.159125 24 C 4.868175 5.629296 6.071528 6.229800 5.779769 25 C 6.116056 6.703845 6.959571 7.137232 6.835648 26 C 7.166924 7.728108 8.093895 8.394747 8.127371 27 C 8.372634 8.832767 9.065656 9.361688 9.184376 28 C 8.669447 9.043909 9.054480 9.244665 9.139909 29 C 7.830786 8.192879 8.061833 8.124740 8.018839 30 C 6.527861 6.990472 6.956103 6.995228 6.788732 31 C 10.029773 10.332873 10.260051 10.452325 10.416210 32 H 5.678988 6.343376 7.039251 6.656102 5.813242 33 H 5.513160 6.108094 5.996175 4.905770 3.913852 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393328 4.393467 3.716287 2.719979 37 H 5.619810 6.447354 7.277645 7.658506 7.171680 38 H 7.203196 7.825952 8.373798 8.753988 8.435837 39 H 9.221507 9.674617 9.978338 10.340753 10.172227 40 H 8.333632 8.617212 8.309259 8.278404 8.238855 41 H 5.998325 6.449435 6.271942 6.162934 5.940954 42 H 4.301861 5.233563 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446528 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344901 9.049779 9.480735 10.914476 33 H 5.013455 6.460467 8.788292 8.611398 9.788180 34 H 2.957259 3.082347 4.330644 4.711505 6.048859 35 H 4.911961 5.352012 6.820728 6.401365 7.109080 36 H 1.084771 2.124515 4.474397 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455429 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206922 7.349712 43 H 3.055406 4.069636 6.033443 6.079950 7.350407 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647952 12.780761 11.405862 33 H 11.075541 12.195837 12.177288 11.026016 9.778389 34 H 6.957558 8.235220 8.702336 8.003064 6.681392 35 H 8.179937 9.038545 8.959030 7.997448 7.017676 36 H 6.266681 7.325064 7.300053 6.200672 4.911988 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629507 9.736902 9.744159 8.637495 7.372429 43 H 8.475208 9.679297 9.902788 8.966619 7.654531 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093437 5.613453 6.080074 0.000000 35 H 10.079135 8.068072 6.990087 4.187498 0.000000 36 H 8.614020 6.907121 4.888414 3.966269 5.163315 37 H 6.629584 9.734658 9.760875 5.038970 7.636613 38 H 4.579474 11.774136 11.296480 6.834166 8.512008 39 H 2.673054 14.055449 13.177912 9.004520 9.927002 40 H 2.673625 13.260592 11.199734 8.624890 8.188836 41 H 4.594424 10.786819 8.888480 6.298103 6.382726 42 H 11.046230 5.198020 2.576386 4.787132 6.238436 43 H 11.257231 4.795941 3.547665 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630414 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509390 6.336590 4.950424 4.296916 0.000000 41 H 4.093065 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479699 8.880031 10.713766 8.883991 43 H 3.190409 6.906011 8.539508 10.563579 9.380921 41 42 43 41 H 0.000000 42 H 6.534148 0.000000 43 H 6.999176 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132569012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000019 0.000014 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1871 37. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001069 0.000000041 -0.000000436 2 9 0.000000697 0.000002018 -0.000000398 3 9 0.000001270 -0.000000281 0.000000608 4 8 -0.000000537 -0.000000103 -0.000000219 5 1 -0.000000529 -0.000000012 -0.000000130 6 7 0.000000815 -0.000000353 0.000000352 7 7 -0.000000006 -0.000000197 0.000000092 8 7 0.000000324 -0.000000641 0.000000291 9 7 -0.000000361 -0.000000141 0.000000078 10 7 -0.000000476 -0.000000318 -0.000000115 11 6 0.000000184 -0.000000243 0.000000189 12 6 0.000000832 -0.000000664 0.000000683 13 6 0.000000254 -0.000000790 0.000000290 14 6 0.000000016 -0.000000415 0.000000047 15 6 0.000000636 0.000000381 0.000000144 16 6 0.000000277 0.000000858 -0.000000187 17 6 0.000000507 0.000001325 -0.000000229 18 6 0.000001467 0.000001394 0.000000065 19 6 0.000001623 0.000000537 0.000000391 20 6 0.000001176 0.000000427 0.000000293 21 6 0.000000141 -0.000000215 0.000000108 22 6 -0.000000380 -0.000000173 -0.000000066 23 6 -0.000001174 0.000000196 -0.000000499 24 6 -0.000000727 -0.000000081 -0.000000307 25 6 -0.000000687 -0.000000107 -0.000000248 26 6 -0.000001148 0.000000062 -0.000000506 27 6 -0.000001145 -0.000000051 -0.000000446 28 6 -0.000000577 -0.000000217 -0.000000170 29 6 -0.000000054 -0.000000326 0.000000054 30 6 -0.000000140 -0.000000340 0.000000024 31 6 -0.000000548 -0.000000215 -0.000000014 32 1 0.000000032 0.000000081 -0.000000036 33 1 0.000001238 -0.000000879 0.000000763 34 1 -0.000000170 0.000000883 -0.000000381 35 1 0.000001560 0.000001626 0.000000097 36 1 0.000000417 -0.000000595 0.000000378 37 1 -0.000001615 0.000000308 -0.000000745 38 1 -0.000001609 0.000000213 -0.000000681 39 1 -0.000001524 0.000000115 -0.000000610 40 1 0.000000349 -0.000000501 0.000000315 41 1 0.000000251 -0.000000417 0.000000244 42 1 0.000000603 -0.000001008 0.000000580 43 1 -0.000000195 -0.000001181 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000044 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 43 DE= -2.18D-11 DEPred=-8.34D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00078 0.00236 0.00332 0.00462 0.00981 Eigenvalues --- 0.01255 0.01496 0.01539 0.01603 0.01822 Eigenvalues --- 0.01867 0.01933 0.01973 0.02065 0.02111 Eigenvalues --- 0.02126 0.02171 0.02180 0.02211 0.02217 Eigenvalues --- 0.02231 0.02236 0.02252 0.02306 0.02415 Eigenvalues --- 0.02445 0.02536 0.02557 0.02605 0.02705 Eigenvalues --- 0.02936 0.03655 0.04026 0.05332 0.05669 Eigenvalues --- 0.05747 0.05884 0.06524 0.06569 0.07494 Eigenvalues --- 0.08349 0.08528 0.09200 0.10200 0.12447 Eigenvalues --- 0.12938 0.14792 0.15639 0.15863 0.15926 Eigenvalues --- 0.15987 0.16000 0.16003 0.16015 0.16098 Eigenvalues --- 0.16482 0.17596 0.20016 0.20194 0.21045 Eigenvalues --- 0.21944 0.22234 0.22857 0.22905 0.23958 Eigenvalues --- 0.24016 0.24272 0.24360 0.24532 0.24988 Eigenvalues --- 0.25233 0.25862 0.25986 0.26857 0.27606 Eigenvalues --- 0.29290 0.29965 0.30497 0.31918 0.32642 Eigenvalues --- 0.33246 0.34217 0.34419 0.34987 0.35138 Eigenvalues --- 0.35303 0.35332 0.35388 0.35431 0.35473 Eigenvalues --- 0.35481 0.35640 0.35705 0.35782 0.35856 Eigenvalues --- 0.35999 0.36215 0.36983 0.40373 0.42126 Eigenvalues --- 0.42759 0.43144 0.44371 0.46039 0.46408 Eigenvalues --- 0.46925 0.47658 0.48360 0.49198 0.49970 Eigenvalues --- 0.50687 0.51376 0.51984 0.52723 0.53343 Eigenvalues --- 0.54496 0.56282 0.56872 0.58774 0.60670 Eigenvalues --- 0.64928 0.67556 1.35651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.39725357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36815 0.63185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53970 0.00000 -0.00000 0.00000 -0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 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1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 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-0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.258666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714828 5.283730 7.309062 2 9 0 -1.130380 7.886286 3.768923 3 9 0 3.826246 9.716514 3.933252 4 8 0 3.137654 5.680852 4.877207 5 1 0 3.380831 5.430048 3.960016 6 7 0 5.335962 7.391612 0.973726 7 7 0 4.510263 5.992804 2.527551 8 7 0 5.002905 7.110396 3.114387 9 7 0 2.012574 7.549086 8.470225 10 7 0 -0.431797 9.366584 15.445798 11 6 0 4.730253 6.212086 1.245474 12 6 0 5.485300 7.930083 2.170497 13 6 0 4.930810 7.266233 4.557775 14 6 0 3.525323 6.992679 5.056352 15 6 0 2.377716 8.046680 4.914703 16 6 0 1.039998 7.523714 4.556913 17 6 0 0.084618 8.353339 4.103954 18 6 0 0.277526 9.784773 4.203506 19 6 0 1.553403 10.216479 4.185612 20 6 0 2.587006 9.398804 4.376351 21 6 0 3.030342 7.621061 6.288091 22 6 0 2.280740 6.932602 7.358752 23 6 0 1.075179 5.487428 8.887487 24 6 0 1.326177 6.745625 9.353968 25 6 0 0.940860 7.293138 10.667807 26 6 0 0.253352 6.519234 11.609344 27 6 0 -0.101855 7.047241 12.837605 28 6 0 0.228720 8.370368 13.146681 29 6 0 0.915522 9.153466 12.215212 30 6 0 1.265680 8.614946 10.988958 31 6 0 -0.136856 8.921813 14.418781 32 1 0 4.443846 5.496620 0.488053 33 1 0 5.924460 8.890479 2.396122 34 1 0 0.834947 6.468730 4.676338 35 1 0 -0.580597 10.403724 4.459087 36 1 0 3.635159 8.426722 6.690379 37 1 0 0.561158 4.674035 9.376902 38 1 0 -0.009982 5.491707 11.387302 39 1 0 -0.634250 6.439773 13.560122 40 1 0 1.171517 10.178979 12.455120 41 1 0 1.797533 9.215117 10.261757 42 1 0 5.269811 8.266269 4.808498 43 1 0 5.592497 6.534140 5.027351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234605 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743405 5.140101 4.309629 0.981466 0.000000 6 N 7.595542 7.061968 4.055022 4.795458 4.072862 7 N 5.583914 6.078086 4.038551 2.739024 1.908997 8 N 5.634134 6.216719 2.974377 2.937736 2.483905 9 N 2.562965 5.665166 5.345211 4.203080 5.167633 10 N 9.353297 11.791044 12.279744 11.748222 12.726179 11 C 6.835330 6.596799 4.508037 4.001008 3.130697 12 C 6.901051 6.806181 3.008505 4.230457 3.725768 13 C 4.673589 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715679 3.693951 2.418643 2.485167 2.960477 16 C 3.612097 2.337290 3.600070 2.810497 3.196752 17 C 4.727875 1.344100 3.985871 4.130512 4.408102 18 C 5.654176 2.403188 3.559650 5.047413 5.352889 19 C 5.840719 3.578564 2.340826 4.853871 5.128382 20 C 5.127896 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871156 3.251101 2.401358 3.216102 22 C 1.743991 5.043028 4.676837 2.908478 3.875471 23 C 1.715246 6.067843 7.070926 4.513709 5.440523 24 C 2.543586 6.207134 6.667885 4.945360 5.920056 25 C 3.989726 7.227480 7.717023 6.399721 7.376925 26 C 4.706889 8.078103 9.050445 7.371821 8.335446 27 C 6.080715 9.165308 10.091705 8.702263 9.672435 28 C 6.768577 9.488089 9.982062 9.169492 10.147713 29 C 6.299528 8.782441 8.796601 8.416842 9.385619 30 C 4.984011 7.642052 7.586365 7.033256 8.001466 31 C 8.198321 10.746110 11.237617 10.595653 11.573776 32 H 7.349764 6.895404 5.482548 4.583094 3.631661 33 H 7.407201 7.256980 2.729030 4.921766 4.570602 34 H 3.018220 2.587543 4.477516 2.442040 2.841390 35 H 6.293303 2.667598 4.490993 6.025424 6.378043 36 H 3.734814 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680516 8.106832 5.281976 6.153435 38 H 4.432862 8.064056 9.387679 7.233583 8.164924 39 H 6.777193 9.909901 11.104490 9.497170 10.454781 40 H 7.123241 9.273898 8.937768 9.029043 9.979990 41 H 4.917423 7.245368 6.664612 6.578779 7.519675 42 H 5.271268 6.495194 2.225567 3.351894 3.511740 43 H 4.669695 6.972016 3.800553 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149759 0.000000 10 N 15.703771 14.236835 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889107 12.317389 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971079 3.803243 3.318039 3.608693 10.979048 16 C 5.595712 4.301713 4.237493 4.032438 11.141372 17 C 6.188687 5.257708 5.168529 4.840264 11.398719 18 C 6.461151 5.924856 5.537841 5.119920 11.272407 19 C 5.709976 5.415867 4.763857 5.067911 11.465388 20 C 4.812840 4.326409 3.558922 4.528933 11.473747 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578331 2.458343 5.386331 26 C 11.819912 10.043773 9.750488 3.742930 4.826511 27 C 13.055270 11.343751 10.981964 4.878183 3.505835 28 C 13.237171 11.694030 11.181560 5.072068 2.591268 29 C 12.207187 10.805680 10.183607 4.219299 3.506762 30 C 10.879734 9.433894 8.845303 2.835123 4.828024 31 C 14.596669 13.098708 12.549410 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201316 33 H 2.148521 3.227035 2.129288 7.348260 14.523179 34 H 5.900863 4.283893 4.497032 4.116741 11.224236 35 H 7.498414 7.007417 6.620401 5.564415 11.036559 36 H 6.053454 4.900909 4.048600 2.563372 9.699527 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858808 9.958861 9.807666 4.102789 5.627077 39 H 13.963051 12.181274 11.888677 5.843227 3.487547 40 H 12.527347 11.279535 10.552015 4.848000 3.489235 41 H 10.105106 8.806824 8.111052 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119042 43 H 4.151258 2.777279 2.083056 5.069452 12.363612 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728996 4.147450 2.693470 1.564603 0.000000 16 C 5.128741 5.061703 3.899323 2.590035 1.480202 17 C 5.859846 5.751936 4.987316 3.820589 2.451459 18 C 6.429683 5.890154 5.302980 4.367072 2.817369 19 C 5.896775 4.974747 4.499926 3.878084 2.432918 20 C 4.954903 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901978 24 C 8.810225 8.384719 6.022282 4.833920 4.744002 25 C 10.213155 9.657221 7.297460 6.185317 5.977507 26 C 11.293661 10.883731 8.494777 7.339730 7.187784 27 C 12.586670 12.074060 9.691814 8.585295 8.361790 28 C 12.905839 12.177935 9.853835 8.844152 8.514013 29 C 11.980777 11.102965 8.849888 7.920185 7.527312 30 C 10.616613 9.799974 7.524116 6.552369 6.201300 31 C 14.302705 13.513424 11.209889 10.236610 9.869976 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053928 4.431099 34 H 5.197124 5.480929 4.174465 2.767139 2.219658 35 H 7.490144 6.939139 6.342648 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266449 9.315648 7.002666 5.729706 5.880973 38 H 11.218086 11.004240 8.614105 7.404879 7.356870 39 H 13.434295 13.015125 10.615798 9.482714 9.295019 40 H 12.411970 11.377158 9.218700 8.392537 7.928399 41 H 9.945471 8.984399 6.793451 5.917831 5.503894 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120763 4.175543 4.701418 4.624033 3.882096 23 C 4.785559 5.663643 6.406490 6.685825 6.159126 24 C 4.868168 5.629286 6.071520 6.229796 5.779768 25 C 6.116046 6.703831 6.959558 7.137225 6.835645 26 C 7.166908 7.728085 8.093872 8.394733 8.127364 27 C 8.372617 8.832742 9.065632 9.361673 9.184370 28 C 8.669435 9.043891 9.054463 9.244655 9.139906 29 C 7.830781 8.192870 8.061825 8.124737 8.018840 30 C 6.527857 6.990467 6.956098 6.995227 6.788734 31 C 10.029760 10.332854 10.260032 10.452314 10.416206 32 H 5.678989 6.343378 7.039252 6.656100 5.813239 33 H 5.513170 6.108106 5.996187 4.905781 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393466 3.716288 2.719981 37 H 5.619809 6.447352 7.277645 7.658506 7.171681 38 H 7.203175 7.825922 8.373769 8.753969 8.435828 39 H 9.221486 9.674587 9.978308 10.340733 10.172218 40 H 8.333631 8.617209 8.309257 8.278405 8.238859 41 H 5.998329 6.449440 6.271948 6.162942 5.940960 42 H 4.301861 5.233563 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013459 6.460471 8.788294 8.611401 9.788184 34 H 2.957258 3.082344 4.330640 4.711497 6.048849 35 H 4.911959 5.352009 6.820725 6.401354 7.109063 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206924 7.349715 43 H 3.055405 4.069636 6.033442 6.079953 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647950 12.780760 11.405862 33 H 11.075547 12.195843 12.177294 11.026021 9.778394 34 H 6.957541 8.235202 8.702324 8.003057 6.681388 35 H 8.179908 9.038514 8.959007 7.997436 7.017669 36 H 6.266685 7.325068 7.300056 6.200674 4.911989 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629513 9.736909 9.744163 8.637497 7.372430 43 H 8.475218 9.679307 9.902795 8.966622 7.654532 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093424 5.613455 6.080083 0.000000 35 H 10.079110 8.068073 6.990100 4.187498 0.000000 36 H 8.614023 6.907121 4.888417 3.966268 5.163313 37 H 6.629583 9.734657 9.760877 5.038967 7.636612 38 H 4.579474 11.774134 11.296486 6.834144 8.511973 39 H 2.673054 14.055447 13.177919 9.004499 9.926965 40 H 2.673625 13.260592 11.199739 8.624887 8.188831 41 H 4.594424 10.786819 8.888483 6.298104 6.382732 42 H 11.046235 5.198020 2.576386 4.787132 6.238435 43 H 11.257238 4.795942 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509391 6.336590 4.950424 4.296916 0.000000 41 H 4.093064 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479697 8.880038 10.713774 8.883991 43 H 3.190408 6.906009 8.539521 10.563592 9.380921 41 42 43 41 H 0.000000 42 H 6.534146 0.000000 43 H 6.999171 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134310919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000022 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2074 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2469 2412. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001091 0.000000145 -0.000000458 2 9 0.000000580 0.000001965 -0.000000459 3 9 0.000001348 -0.000000241 0.000000629 4 8 -0.000000545 -0.000000084 -0.000000208 5 1 -0.000000510 -0.000000042 -0.000000167 6 7 0.000000780 -0.000000372 0.000000429 7 7 -0.000000019 -0.000000314 0.000000080 8 7 0.000000399 -0.000000581 0.000000334 9 7 -0.000000212 -0.000000198 -0.000000038 10 7 -0.000000477 -0.000000292 -0.000000036 11 6 0.000000225 -0.000000186 0.000000158 12 6 0.000000799 -0.000000644 0.000000549 13 6 0.000000162 -0.000000824 0.000000333 14 6 0.000000020 -0.000000170 0.000000125 15 6 0.000000456 0.000000202 0.000000012 16 6 0.000000315 0.000000924 -0.000000157 17 6 0.000000769 0.000001375 -0.000000151 18 6 0.000001327 0.000001244 0.000000063 19 6 0.000001591 0.000000780 0.000000350 20 6 0.000001210 0.000000199 0.000000439 21 6 0.000000141 -0.000000305 0.000000207 22 6 -0.000000377 -0.000000128 -0.000000137 23 6 -0.000001245 0.000000148 -0.000000568 24 6 -0.000000710 -0.000000054 -0.000000231 25 6 -0.000000687 -0.000000077 -0.000000237 26 6 -0.000001143 0.000000023 -0.000000434 27 6 -0.000001055 0.000000067 -0.000000359 28 6 -0.000000588 -0.000000197 -0.000000100 29 6 -0.000000181 -0.000000361 0.000000135 30 6 -0.000000194 -0.000000284 0.000000029 31 6 -0.000000489 -0.000000322 -0.000000276 32 1 0.000000040 0.000000080 -0.000000017 33 1 0.000001230 -0.000000884 0.000000780 34 1 -0.000000156 0.000000964 -0.000000396 35 1 0.000001595 0.000001624 0.000000064 36 1 0.000000403 -0.000000623 0.000000343 37 1 -0.000001646 0.000000284 -0.000000727 38 1 -0.000001537 0.000000177 -0.000000660 39 1 -0.000001433 0.000000089 -0.000000603 40 1 0.000000287 -0.000000507 0.000000267 41 1 0.000000188 -0.000000390 0.000000192 42 1 0.000000606 -0.000001011 0.000000576 43 1 -0.000000177 -0.000001199 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000054 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 44 DE= 2.73D-12 DEPred=-1.26D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00066 0.00181 0.00258 0.00426 0.00984 Eigenvalues --- 0.01261 0.01494 0.01561 0.01617 0.01824 Eigenvalues --- 0.01866 0.01943 0.01966 0.02062 0.02111 Eigenvalues --- 0.02126 0.02164 0.02172 0.02182 0.02210 Eigenvalues --- 0.02225 0.02234 0.02244 0.02299 0.02416 Eigenvalues --- 0.02431 0.02535 0.02572 0.02593 0.02714 Eigenvalues --- 0.02940 0.03671 0.04316 0.05294 0.05640 Eigenvalues --- 0.05773 0.05892 0.06510 0.06567 0.07498 Eigenvalues --- 0.08366 0.08508 0.09172 0.10155 0.12547 Eigenvalues --- 0.13033 0.14679 0.15812 0.15868 0.15948 Eigenvalues --- 0.15990 0.16001 0.16011 0.16018 0.16145 Eigenvalues --- 0.16662 0.17516 0.19855 0.20180 0.21031 Eigenvalues --- 0.22052 0.22444 0.22847 0.22951 0.23983 Eigenvalues --- 0.24052 0.24287 0.24469 0.24566 0.24988 Eigenvalues --- 0.25255 0.25816 0.26003 0.27207 0.28189 Eigenvalues --- 0.29334 0.29965 0.31034 0.32072 0.32504 Eigenvalues --- 0.33281 0.34205 0.34427 0.35001 0.35120 Eigenvalues --- 0.35290 0.35325 0.35397 0.35450 0.35476 Eigenvalues --- 0.35553 0.35664 0.35769 0.35804 0.35949 Eigenvalues --- 0.36038 0.36229 0.36947 0.40354 0.42361 Eigenvalues --- 0.42759 0.43697 0.44782 0.46038 0.46469 Eigenvalues --- 0.46920 0.48049 0.48398 0.49530 0.50497 Eigenvalues --- 0.50991 0.51714 0.52461 0.52703 0.53702 Eigenvalues --- 0.55284 0.56352 0.57816 0.58825 0.61453 Eigenvalues --- 0.64942 0.67519 1.32333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.90956833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39126 0.60874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 0.00000 0.00000 -0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 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1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 -0.00000 2.14512 A15 1.93175 0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 -0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 -0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 -0.00000 0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 -0.00000 0.00000 -0.00000 2.03393 A27 2.15105 -0.00000 -0.00000 0.00000 0.00000 2.15105 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 -0.00000 -0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 -0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 -0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 -0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 -0.00000 0.00000 0.00000 2.17437 A40 2.13706 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0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 -0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 -0.00000 -0.00000 0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 -0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 0.00000 -0.00000 0.00000 -2.35889 D46 0.21240 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 -0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 -0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 -0.00000 0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 -0.00000 0.00000 0.00000 1.21320 D58 -2.06715 -0.00000 -0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 -0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 -0.00000 0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 0.00000 0.00000 -0.00000 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D91 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 -0.00000 0.00000 -3.14036 D93 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D100 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000007 0.000004 NO Predicted change in Energy=-1.149055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714820 5.283732 7.309059 2 9 0 -1.130379 7.886292 3.768917 3 9 0 3.826248 9.716515 3.933252 4 8 0 3.137651 5.680853 4.877206 5 1 0 3.380831 5.430047 3.960017 6 7 0 5.335962 7.391609 0.973728 7 7 0 4.510270 5.992798 2.527554 8 7 0 5.002906 7.110394 3.114389 9 7 0 2.012570 7.549087 8.470224 10 7 0 -0.431789 9.366580 15.445802 11 6 0 4.730260 6.212080 1.245478 12 6 0 5.485298 7.930082 2.170498 13 6 0 4.930809 7.266232 4.557777 14 6 0 3.525321 6.992679 5.056352 15 6 0 2.377716 8.046681 4.914701 16 6 0 1.039997 7.523718 4.556910 17 6 0 0.084619 8.353343 4.103950 18 6 0 0.277528 9.784778 4.203503 19 6 0 1.553406 10.216481 4.185611 20 6 0 2.587008 9.398805 4.376350 21 6 0 3.030339 7.621061 6.288090 22 6 0 2.280736 6.932603 7.358751 23 6 0 1.075172 5.487430 8.887485 24 6 0 1.326173 6.745626 9.353967 25 6 0 0.940858 7.293138 10.667807 26 6 0 0.253360 6.519230 11.609348 27 6 0 -0.101844 7.047237 12.837611 28 6 0 0.228723 8.370366 13.146682 29 6 0 0.915515 9.153468 12.215209 30 6 0 1.265670 8.614949 10.988954 31 6 0 -0.136850 8.921810 14.418784 32 1 0 4.443857 5.496612 0.488057 33 1 0 5.924453 8.890481 2.396122 34 1 0 0.834945 6.468733 4.676334 35 1 0 -0.580594 10.403729 4.459084 36 1 0 3.635157 8.426721 6.690380 37 1 0 0.561149 4.674038 9.376899 38 1 0 -0.009966 5.491700 11.387309 39 1 0 -0.634231 6.439765 13.560131 40 1 0 1.171504 10.178983 12.455115 41 1 0 1.797516 9.215123 10.261750 42 1 0 5.269810 8.266268 4.808499 43 1 0 5.592495 6.534139 5.027354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234604 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845358 4.930350 4.201403 0.000000 5 H 3.743406 5.140104 4.309630 0.981466 0.000000 6 N 7.595541 7.061966 4.055022 4.795456 4.072859 7 N 5.583915 6.078094 4.038556 2.739025 1.908997 8 N 5.634134 6.216721 2.974378 2.937736 2.483904 9 N 2.562965 5.665167 5.345212 4.203080 5.167633 10 N 9.353297 11.791053 12.279746 11.748222 12.726179 11 C 6.835329 6.596804 4.508041 4.001007 3.130696 12 C 6.901049 6.806177 3.008502 4.230455 3.725766 13 C 4.673590 6.143677 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715679 3.693951 2.418643 2.485167 2.960479 16 C 3.612097 2.337290 3.600070 2.810497 3.196755 17 C 4.727874 1.344100 3.985871 4.130513 4.408105 18 C 5.654175 2.403189 3.559650 5.047413 5.352892 19 C 5.840719 3.578564 2.340825 4.853871 5.128384 20 C 5.127896 4.059019 1.353881 3.791733 4.068726 21 C 2.869856 4.871156 3.251101 2.401358 3.216102 22 C 1.743991 5.043028 4.676838 2.908479 3.875471 23 C 1.715246 6.067844 7.070927 4.513709 5.440524 24 C 2.543586 6.207137 6.667886 4.945360 5.920056 25 C 3.989726 7.227484 7.717024 6.399721 7.376925 26 C 4.706889 8.078115 9.050448 7.371821 8.335446 27 C 6.080715 9.165320 10.091707 8.702263 9.672435 28 C 6.768577 9.488096 9.982064 9.169492 10.147713 29 C 6.299528 8.782441 8.796602 8.416843 9.385619 30 C 4.984011 7.642050 7.586366 7.033257 8.001466 31 C 8.198321 10.746118 11.237619 10.595653 11.573776 32 H 7.349764 6.895413 5.482553 4.583093 3.631660 33 H 7.407199 7.256970 2.729022 4.921764 4.570599 34 H 3.018220 2.587543 4.477516 2.442040 2.841393 35 H 6.293302 2.667599 4.490993 6.025424 6.378046 36 H 3.734814 5.615812 3.049892 3.327898 4.061972 37 H 2.445127 6.680517 8.106833 5.281976 6.153435 38 H 4.432862 8.064074 9.387682 7.233583 8.164924 39 H 6.777194 9.909918 11.104493 9.497170 10.454781 40 H 7.123241 9.273895 8.937768 9.029043 9.979990 41 H 4.917423 7.245359 6.664611 6.578780 7.519676 42 H 5.271268 6.495193 2.225566 3.351894 3.511739 43 H 4.669695 6.972017 3.800553 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149759 0.000000 10 N 15.703770 14.236836 13.663457 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320800 2.198008 1.339970 7.203578 14.605107 13 C 3.609055 2.433165 1.453565 4.889107 12.317387 14 C 4.483903 2.892180 2.443018 3.775252 11.368149 15 C 4.971078 3.803248 3.318039 3.608694 10.979050 16 C 5.595710 4.301720 4.237494 4.032439 11.141376 17 C 6.188686 5.257717 5.168530 4.840266 11.398725 18 C 6.461150 5.924864 5.537843 5.119921 11.272414 19 C 5.709977 5.415875 4.763859 5.067912 11.465393 20 C 4.812840 4.326416 3.558924 4.528933 11.473750 21 C 5.797499 4.356957 3.771496 2.408888 9.944690 22 C 7.093209 5.403195 5.045436 1.298976 8.870312 23 C 9.187371 7.245965 7.168664 2.302879 7.767256 24 C 9.312578 7.570016 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578331 2.458342 5.386331 26 C 11.819911 10.043774 9.750487 3.742930 4.826511 27 C 13.055269 11.343752 10.981963 4.878183 3.505835 28 C 13.237170 11.694031 11.181559 5.072068 2.591268 29 C 12.207186 10.805682 10.183607 4.219299 3.506762 30 C 10.879733 9.433896 8.845304 2.835123 4.828024 31 C 14.596668 13.098709 12.549409 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592950 16.201318 33 H 2.148521 3.227035 2.129288 7.348257 14.523176 34 H 5.900860 4.283898 4.497032 4.116742 11.224241 35 H 7.498414 7.007426 6.620403 5.564416 11.036566 36 H 6.053454 4.900910 4.048601 2.563372 9.699526 37 H 10.039786 8.015498 8.055065 3.345832 7.735468 38 H 11.858806 9.958861 9.807664 4.102789 5.627077 39 H 13.963050 12.181274 11.888675 5.843227 3.487547 40 H 12.527347 11.279537 10.552016 4.848000 3.489235 41 H 10.105105 8.806827 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119040 43 H 4.151259 2.777276 2.083055 5.069451 12.363607 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612255 1.516181 0.000000 15 C 4.728999 4.147447 2.693470 1.564603 0.000000 16 C 5.128745 5.061699 3.899323 2.590035 1.480202 17 C 5.859851 5.751932 4.987317 3.820590 2.451459 18 C 6.429690 5.890150 5.302981 4.367072 2.817369 19 C 5.896781 4.974744 4.499925 3.878084 2.432918 20 C 4.954908 3.927215 3.173986 2.670632 1.470328 21 C 5.504807 4.803840 2.594547 1.468690 1.579008 22 C 6.625061 6.179170 3.870355 2.617946 2.687741 23 C 8.502062 8.398432 6.064358 4.790259 4.901979 24 C 8.810226 8.384717 6.022281 4.833920 4.744003 25 C 10.213155 9.657219 7.297458 6.185317 5.977509 26 C 11.293661 10.883729 8.494774 7.339730 7.187787 27 C 12.586670 12.074057 9.691811 8.585295 8.361794 28 C 12.905840 12.177933 9.853833 8.844152 8.514015 29 C 11.980779 11.102964 8.849888 7.920185 7.527312 30 C 10.616614 9.799973 7.524116 6.552370 6.201300 31 C 14.302706 13.513422 11.209887 10.236609 9.869978 32 H 1.080558 3.136397 4.464448 4.894001 5.510624 33 H 3.150224 1.079874 2.880671 4.053925 4.431093 34 H 5.197126 5.480924 4.174465 2.767138 2.219658 35 H 7.490151 6.939135 6.342649 5.371269 3.809837 36 H 5.979201 4.909073 2.751989 2.176830 2.208760 37 H 9.266448 9.315647 7.002666 5.729707 5.880973 38 H 11.218086 11.004238 8.614101 7.404878 7.356875 39 H 13.434295 13.015122 10.615795 9.482713 9.295023 40 H 12.411971 11.377157 9.218700 8.392537 7.928398 41 H 9.945472 8.984398 6.793453 5.917832 5.503891 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892269 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652116 2.647955 22 C 3.120763 4.175543 4.701418 4.624033 3.882096 23 C 4.785560 5.663644 6.406490 6.685825 6.159126 24 C 4.868170 5.629288 6.071522 6.229797 5.779769 25 C 6.116049 6.703834 6.959561 7.137227 6.835647 26 C 7.166915 7.728094 8.093882 8.394739 8.127368 27 C 8.372624 8.832752 9.065642 9.361680 9.184374 28 C 8.669439 9.043896 9.054468 9.244659 9.139908 29 C 7.830781 8.192869 8.061824 8.124736 8.018839 30 C 6.527856 6.990465 6.956096 6.995225 6.788733 31 C 10.029765 10.332860 10.260038 10.452318 10.416208 32 H 5.678995 6.343387 7.039262 6.656109 5.813246 33 H 5.513162 6.108097 5.996178 4.905772 3.913852 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393466 3.716288 2.719981 37 H 5.619810 6.447353 7.277646 7.658506 7.171681 38 H 7.203185 7.825936 8.373783 8.753979 8.435834 39 H 9.221495 9.674600 9.978321 10.340743 10.172223 40 H 8.333628 8.617205 8.309253 8.278402 8.238857 41 H 5.998323 6.449432 6.271939 6.162935 5.940956 42 H 4.301860 5.233563 5.253073 4.242992 2.943947 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336537 7.344902 9.049779 9.480735 10.914477 33 H 5.013456 6.460468 8.788292 8.611398 9.788181 34 H 2.957258 3.082344 4.330642 4.711499 6.048852 35 H 4.911959 5.352008 6.820725 6.401356 7.109067 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206923 7.349714 43 H 3.055405 4.069635 6.033441 6.079951 7.350409 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647952 12.780762 11.405864 33 H 11.075543 12.195839 12.177290 11.026019 9.778391 34 H 6.957548 8.235210 8.702328 8.003058 6.681388 35 H 8.179919 9.038526 8.959013 7.997435 7.017665 36 H 6.266683 7.325067 7.300055 6.200673 4.911989 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629510 9.736906 9.744162 8.637497 7.372431 43 H 8.475212 9.679301 9.902791 8.966620 7.654532 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464203 4.165480 0.000000 34 H 10.093429 5.613459 6.080075 0.000000 35 H 10.079117 8.068083 6.990091 4.187498 0.000000 36 H 8.614022 6.907122 4.888415 3.966268 5.163313 37 H 6.629583 9.734657 9.760874 5.038969 7.636612 38 H 4.579474 11.774135 11.296481 6.834154 8.511988 39 H 2.673054 14.055448 13.177915 9.004509 9.926980 40 H 2.673625 13.260594 11.199736 8.624886 8.188825 41 H 4.594424 10.786821 8.888481 6.298101 6.382720 42 H 11.046234 5.198020 2.576386 4.787131 6.238434 43 H 11.257234 4.795941 3.547665 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630416 2.244214 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509391 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479697 8.880034 10.713770 8.883992 43 H 3.190406 6.906008 8.539513 10.563584 9.380921 41 42 43 41 H 0.000000 42 H 6.534148 0.000000 43 H 6.999174 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196594 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132741782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3329 3222. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001054 0.000000153 -0.000000452 2 9 0.000000565 0.000001963 -0.000000431 3 9 0.000001408 -0.000000217 0.000000608 4 8 -0.000000543 -0.000000101 -0.000000195 5 1 -0.000000510 -0.000000034 -0.000000184 6 7 0.000000799 -0.000000420 0.000000448 7 7 -0.000000140 -0.000000288 0.000000088 8 7 0.000000389 -0.000000612 0.000000351 9 7 -0.000000226 -0.000000218 -0.000000059 10 7 -0.000000506 -0.000000284 -0.000000061 11 6 0.000000230 -0.000000124 0.000000112 12 6 0.000000882 -0.000000662 0.000000527 13 6 0.000000178 -0.000000827 0.000000361 14 6 0.000000048 -0.000000152 0.000000132 15 6 0.000000394 0.000000170 0.000000019 16 6 0.000000349 0.000000899 -0.000000178 17 6 0.000000835 0.000001433 -0.000000166 18 6 0.000001333 0.000001202 0.000000143 19 6 0.000001528 0.000000838 0.000000333 20 6 0.000001164 0.000000149 0.000000380 21 6 0.000000093 -0.000000328 0.000000207 22 6 -0.000000341 -0.000000115 -0.000000115 23 6 -0.000001213 0.000000116 -0.000000508 24 6 -0.000000734 -0.000000014 -0.000000267 25 6 -0.000000671 -0.000000098 -0.000000218 26 6 -0.000001185 0.000000045 -0.000000462 27 6 -0.000001136 -0.000000014 -0.000000436 28 6 -0.000000578 -0.000000206 -0.000000168 29 6 -0.000000078 -0.000000348 0.000000082 30 6 -0.000000124 -0.000000302 0.000000051 31 6 -0.000000506 -0.000000271 -0.000000121 32 1 0.000000010 0.000000097 -0.000000010 33 1 0.000001257 -0.000000902 0.000000775 34 1 -0.000000158 0.000000992 -0.000000383 35 1 0.000001608 0.000001615 0.000000057 36 1 0.000000392 -0.000000606 0.000000341 37 1 -0.000001647 0.000000274 -0.000000723 38 1 -0.000001595 0.000000204 -0.000000681 39 1 -0.000001506 0.000000112 -0.000000616 40 1 0.000000329 -0.000000508 0.000000297 41 1 0.000000234 -0.000000412 0.000000229 42 1 0.000000617 -0.000001006 0.000000574 43 1 -0.000000191 -0.000001192 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000037 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 45 DE= 4.82D-11 DEPred=-1.15D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00220 0.00352 0.00465 0.00962 Eigenvalues --- 0.01250 0.01505 0.01536 0.01589 0.01822 Eigenvalues --- 0.01866 0.01929 0.01975 0.02064 0.02114 Eigenvalues --- 0.02127 0.02172 0.02179 0.02208 0.02213 Eigenvalues --- 0.02226 0.02235 0.02247 0.02295 0.02414 Eigenvalues --- 0.02428 0.02535 0.02569 0.02604 0.02716 Eigenvalues --- 0.02936 0.03652 0.04042 0.05249 0.05670 Eigenvalues --- 0.05755 0.05883 0.06552 0.06598 0.07490 Eigenvalues --- 0.08313 0.08411 0.09184 0.10236 0.12503 Eigenvalues --- 0.12957 0.14660 0.15691 0.15858 0.15918 Eigenvalues --- 0.15985 0.16001 0.16002 0.16015 0.16097 Eigenvalues --- 0.16492 0.17624 0.19975 0.20254 0.21080 Eigenvalues --- 0.21998 0.22322 0.22888 0.22947 0.23970 Eigenvalues --- 0.24016 0.24256 0.24317 0.24528 0.24986 Eigenvalues --- 0.25246 0.25808 0.25994 0.26934 0.27649 Eigenvalues --- 0.29128 0.29920 0.30423 0.31939 0.32607 Eigenvalues --- 0.33272 0.34182 0.34378 0.34989 0.35138 Eigenvalues --- 0.35287 0.35327 0.35385 0.35424 0.35475 Eigenvalues --- 0.35478 0.35627 0.35722 0.35785 0.35842 Eigenvalues --- 0.36000 0.36225 0.36939 0.40397 0.42252 Eigenvalues --- 0.42759 0.43075 0.44038 0.46031 0.46314 Eigenvalues --- 0.46904 0.47611 0.48360 0.49150 0.50012 Eigenvalues --- 0.50709 0.51229 0.52013 0.52731 0.53088 Eigenvalues --- 0.54492 0.56187 0.56750 0.58766 0.60755 Eigenvalues --- 0.64888 0.67499 1.31138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.00607032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74749 0.25251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 0.00000 2.07411 A61 2.10888 0.00000 -0.00000 0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 -0.00000 0.00000 -0.00000 2.10872 A74 2.07585 0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 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D37 2.85158 0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 -0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 -0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04939 -0.00000 -0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 -0.00000 -0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 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0.00000 -0.00000 0.00000 0.00000 0.00048 D92 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.329197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714829 5.283728 7.309063 2 9 0 -1.130377 7.886289 3.768924 3 9 0 3.826250 9.716513 3.933256 4 8 0 3.137654 5.680850 4.877206 5 1 0 3.380828 5.430048 3.960015 6 7 0 5.335960 7.391615 0.973725 7 7 0 4.510255 5.992808 2.527547 8 7 0 5.002904 7.110396 3.114386 9 7 0 2.012575 7.549084 8.470226 10 7 0 -0.431804 9.366588 15.445794 11 6 0 4.730245 6.212091 1.245471 12 6 0 5.485302 7.930083 2.170497 13 6 0 4.930811 7.266229 4.557774 14 6 0 3.525324 6.992677 5.056353 15 6 0 2.377718 8.046679 4.914704 16 6 0 1.039999 7.523715 4.556915 17 6 0 0.084621 8.353340 4.103955 18 6 0 0.277530 9.784774 4.203508 19 6 0 1.553408 10.216479 4.185615 20 6 0 2.587009 9.398803 4.376354 21 6 0 3.030344 7.621058 6.288092 22 6 0 2.280742 6.932600 7.358753 23 6 0 1.075180 5.487426 8.887488 24 6 0 1.326179 6.745624 9.353969 25 6 0 0.940860 7.293137 10.667807 26 6 0 0.253359 6.519232 11.609347 27 6 0 -0.101850 7.047240 12.837608 28 6 0 0.228717 8.370370 13.146679 29 6 0 0.915514 9.153469 12.215207 30 6 0 1.265673 8.614948 10.988954 31 6 0 -0.136861 8.921815 14.418778 32 1 0 4.443833 5.496629 0.488049 33 1 0 5.924468 8.890476 2.396124 34 1 0 0.834948 6.468730 4.676339 35 1 0 -0.580593 10.403725 4.459088 36 1 0 3.635162 8.426718 6.690381 37 1 0 0.561158 4.674034 9.376903 38 1 0 -0.009969 5.491702 11.387309 39 1 0 -0.634240 6.439770 13.560127 40 1 0 1.171502 10.178984 12.455112 41 1 0 1.797521 9.215121 10.261751 42 1 0 5.269814 8.266264 4.808499 43 1 0 5.592497 6.534134 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234607 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845359 4.930349 4.201402 0.000000 5 H 3.743406 5.140098 4.309628 0.981466 0.000000 6 N 7.595544 7.061965 4.055021 4.795459 4.072863 7 N 5.583914 6.078077 4.038547 2.739023 1.908996 8 N 5.634134 6.216717 2.974375 2.937736 2.483906 9 N 2.562965 5.665165 5.345208 4.203081 5.167633 10 N 9.353297 11.791039 12.279739 11.748223 12.726179 11 C 6.835330 6.596791 4.508034 4.001008 3.130697 12 C 6.901052 6.806181 3.008506 4.230458 3.725770 13 C 4.673590 6.143676 2.759341 2.414721 2.476151 14 C 3.357544 4.912389 2.961618 1.379591 1.914326 15 C 3.715679 3.693951 2.418642 2.485166 2.960476 16 C 3.612099 2.337290 3.600070 2.810496 3.196749 17 C 4.727876 1.344100 3.985871 4.130512 4.408099 18 C 5.654177 2.403188 3.559650 5.047412 5.352886 19 C 5.840721 3.578564 2.340825 4.853871 5.128380 20 C 5.127897 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043028 4.676836 2.908479 3.875471 23 C 1.715246 6.067844 7.070925 4.513709 5.440524 24 C 2.543586 6.207134 6.667883 4.945361 5.920056 25 C 3.989726 7.227479 7.717020 6.399721 7.376925 26 C 4.706889 8.078107 9.050444 7.371822 8.335447 27 C 6.080715 9.165310 10.091702 8.702264 9.672436 28 C 6.768577 9.488085 9.982059 9.169493 10.147714 29 C 6.299528 8.782433 8.796597 8.416843 9.385619 30 C 4.984011 7.642044 7.586361 7.033257 8.001466 31 C 8.198321 10.746105 11.237613 10.595654 11.573776 32 H 7.349764 6.895393 5.482543 4.583093 3.631661 33 H 7.407203 7.256984 2.729035 4.921768 4.570604 34 H 3.018221 2.587543 4.477517 2.442040 2.841388 35 H 6.293306 2.667598 4.490993 6.025424 6.378040 36 H 3.734814 5.615812 3.049888 3.327898 4.061972 37 H 2.445127 6.680517 8.106831 5.281977 6.153436 38 H 4.432862 8.064065 9.387678 7.233584 8.164925 39 H 6.777194 9.909906 11.104488 9.497171 10.454782 40 H 7.123241 9.273887 8.937762 9.029043 9.979990 41 H 4.917423 7.245357 6.664606 6.578780 7.519675 42 H 5.271268 6.495194 2.225567 3.351894 3.511740 43 H 4.669695 6.972015 3.800552 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631427 6.149759 0.000000 10 N 15.703770 14.236834 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889108 12.317391 14 C 4.483905 2.892176 2.443018 3.775252 11.368149 15 C 4.971078 3.803238 3.318037 3.608693 10.979045 16 C 5.595710 4.301707 4.237491 4.032437 11.141368 17 C 6.188684 5.257700 5.168526 4.840264 11.398714 18 C 6.461147 5.924847 5.537837 5.119919 11.272402 19 C 5.709973 5.415860 4.763854 5.067911 11.465383 20 C 4.812838 4.326403 3.558920 4.528932 11.473743 21 C 5.797500 4.356952 3.771496 2.408888 9.944690 22 C 7.093210 5.403192 5.045437 1.298976 8.870312 23 C 9.187373 7.245964 7.168665 2.302879 7.767256 24 C 9.312580 7.570014 7.251467 1.377567 6.860779 25 C 10.644333 8.983055 8.578331 2.458343 5.386331 26 C 11.819913 10.043773 9.750488 3.742930 4.826512 27 C 13.055270 11.343751 10.981965 4.878183 3.505835 28 C 13.237171 11.694029 11.181561 5.072068 2.591268 29 C 12.207186 10.805679 10.183607 4.219299 3.506762 30 C 10.879733 9.433893 8.845304 2.835123 4.828024 31 C 14.596668 13.098707 12.549410 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348261 14.523180 34 H 5.900862 4.283887 4.497031 4.116740 11.224233 35 H 7.498410 7.007408 6.620398 5.564416 11.036553 36 H 6.053454 4.900907 4.048600 2.563372 9.699528 37 H 10.039790 8.015498 8.055066 3.345832 7.735469 38 H 11.858809 9.958860 9.807666 4.102790 5.627077 39 H 13.963051 12.181273 11.888677 5.843227 3.487547 40 H 12.527345 11.279534 10.552016 4.848000 3.489234 41 H 10.105105 8.806823 8.111052 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119044 43 H 4.151258 2.777280 2.083056 5.069455 12.363617 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612258 1.516181 0.000000 15 C 4.728992 4.147450 2.693470 1.564603 0.000000 16 C 5.128736 5.061704 3.899322 2.590034 1.480202 17 C 5.859838 5.751936 4.987315 3.820589 2.451459 18 C 6.429675 5.890153 5.302980 4.367072 2.817369 19 C 5.896767 4.974747 4.499925 3.878084 2.432919 20 C 4.954898 3.927218 3.173986 2.670632 1.470328 21 C 5.504805 4.803843 2.594547 1.468690 1.579009 22 C 6.625059 6.179173 3.870356 2.617946 2.687741 23 C 8.502062 8.398436 6.064359 4.790260 4.901979 24 C 8.810225 8.384719 6.022282 4.833920 4.744002 25 C 10.213154 9.657222 7.297461 6.185318 5.977507 26 C 11.293661 10.883732 8.494777 7.339731 7.187784 27 C 12.586669 12.074060 9.691815 8.585296 8.361790 28 C 12.905838 12.177935 9.853836 8.844152 8.514011 29 C 11.980776 11.102966 8.849891 7.920185 7.527309 30 C 10.616612 9.799974 7.524118 6.552370 6.201298 31 C 14.302704 13.513424 11.209891 10.236610 9.869974 32 H 1.080558 3.136397 4.464448 4.893998 5.510613 33 H 3.150224 1.079874 2.880671 4.053930 4.431103 34 H 5.197120 5.480930 4.174465 2.767138 2.219658 35 H 7.490135 6.939138 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176829 2.208760 37 H 9.266450 9.315650 7.002667 5.729707 5.880973 38 H 11.218086 11.004241 8.614104 7.404879 7.356872 39 H 13.434295 13.015126 10.615798 9.482714 9.295019 40 H 12.411968 11.377159 9.218703 8.392537 7.928395 41 H 9.945469 8.984400 6.793455 5.917831 5.503889 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647955 22 C 3.120763 4.175543 4.701418 4.624034 3.882095 23 C 4.785559 5.663644 6.406491 6.685825 6.159126 24 C 4.868168 5.629286 6.071520 6.229796 5.779767 25 C 6.116045 6.703830 6.959557 7.137224 6.835644 26 C 7.166910 7.728087 8.093875 8.394734 8.127364 27 C 8.372618 8.832743 9.065633 9.361674 9.184369 28 C 8.669432 9.043888 9.054459 9.244652 9.139903 29 C 7.830775 8.192863 8.061817 8.124731 8.018835 30 C 6.527852 6.990460 6.956091 6.995221 6.788729 31 C 10.029757 10.332850 10.260027 10.452310 10.416202 32 H 5.678981 6.343367 7.039240 6.656090 5.813232 33 H 5.513174 6.108110 5.996191 4.905785 3.913865 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393466 3.716288 2.719981 37 H 5.619809 6.447353 7.277646 7.658507 7.171681 38 H 7.203179 7.825929 8.373776 8.753974 8.435830 39 H 9.221488 9.674590 9.978312 10.340735 10.172218 40 H 8.333623 8.617199 8.309246 8.278396 8.238852 41 H 5.998321 6.449430 6.271937 6.162933 5.940954 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682500 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344900 9.049779 9.480733 10.914474 33 H 5.013461 6.460472 8.788296 8.611403 9.788186 34 H 2.957258 3.082343 4.330640 4.711497 6.048848 35 H 4.911961 5.352010 6.820727 6.401355 7.109063 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206924 7.349715 43 H 3.055406 4.069637 6.033443 6.079955 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647948 12.780757 11.405859 33 H 11.075548 12.195844 12.177295 11.026023 9.778395 34 H 6.957542 8.235203 8.702322 8.003052 6.681383 35 H 8.179913 9.038517 8.959004 7.997429 7.017662 36 H 6.266684 7.325068 7.300057 6.200674 4.911990 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736908 9.744164 8.637499 7.372432 43 H 8.475219 9.679309 9.902799 8.966628 7.654538 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093421 5.613449 6.080086 0.000000 35 H 10.079106 8.068061 6.990104 4.187498 0.000000 36 H 8.614023 6.907119 4.888418 3.966268 5.163314 37 H 6.629583 9.734657 9.760878 5.038968 7.636613 38 H 4.579474 11.774134 11.296487 6.834148 8.511982 39 H 2.673054 14.055446 13.177920 9.004501 9.926970 40 H 2.673625 13.260588 11.199740 8.624881 8.188819 41 H 4.594424 10.786816 8.888485 6.298098 6.382719 42 H 11.046237 5.198020 2.576386 4.787132 6.238436 43 H 11.257243 4.795944 3.547660 4.770928 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509392 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880036 10.713773 8.883994 43 H 3.190409 6.906010 8.539519 10.563592 9.380928 41 42 43 41 H 0.000000 42 H 6.534149 0.000000 43 H 6.999179 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135984557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000013 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2232 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2491 837. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001072 0.000000142 -0.000000467 2 9 0.000000587 0.000001981 -0.000000439 3 9 0.000001364 -0.000000225 0.000000588 4 8 -0.000000563 -0.000000081 -0.000000109 5 1 -0.000000506 -0.000000049 -0.000000233 6 7 0.000000771 -0.000000358 0.000000442 7 7 0.000000040 -0.000000341 0.000000074 8 7 0.000000363 -0.000000581 0.000000321 9 7 -0.000000263 -0.000000184 -0.000000050 10 7 -0.000000443 -0.000000353 -0.000000141 11 6 0.000000246 -0.000000188 0.000000183 12 6 0.000000766 -0.000000633 0.000000537 13 6 0.000000184 -0.000000845 0.000000348 14 6 0.000000015 -0.000000239 0.000000068 15 6 0.000000486 0.000000181 0.000000152 16 6 0.000000285 0.000000908 -0.000000178 17 6 0.000000768 0.000001345 -0.000000175 18 6 0.000001348 0.000001340 0.000000063 19 6 0.000001510 0.000000692 0.000000350 20 6 0.000001240 0.000000286 0.000000396 21 6 0.000000107 -0.000000278 0.000000128 22 6 -0.000000349 -0.000000131 -0.000000088 23 6 -0.000001223 0.000000149 -0.000000529 24 6 -0.000000722 -0.000000061 -0.000000259 25 6 -0.000000702 -0.000000095 -0.000000240 26 6 -0.000001165 0.000000043 -0.000000438 27 6 -0.000001080 0.000000062 -0.000000416 28 6 -0.000000586 -0.000000197 -0.000000100 29 6 -0.000000138 -0.000000393 0.000000119 30 6 -0.000000168 -0.000000267 0.000000053 31 6 -0.000000522 -0.000000251 -0.000000156 32 1 0.000000061 0.000000073 -0.000000019 33 1 0.000001220 -0.000000876 0.000000768 34 1 -0.000000156 0.000000959 -0.000000391 35 1 0.000001602 0.000001621 0.000000092 36 1 0.000000406 -0.000000603 0.000000357 37 1 -0.000001640 0.000000281 -0.000000723 38 1 -0.000001570 0.000000180 -0.000000676 39 1 -0.000001466 0.000000093 -0.000000611 40 1 0.000000318 -0.000000506 0.000000282 41 1 0.000000216 -0.000000401 0.000000212 42 1 0.000000604 -0.000001014 0.000000573 43 1 -0.000000174 -0.000001187 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000037 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 46 DE= -6.37D-11 DEPred=-5.33D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00205 0.00280 0.00360 0.00959 Eigenvalues --- 0.01251 0.01479 0.01554 0.01595 0.01825 Eigenvalues --- 0.01866 0.01916 0.01974 0.02057 0.02115 Eigenvalues --- 0.02130 0.02171 0.02175 0.02191 0.02211 Eigenvalues --- 0.02229 0.02236 0.02252 0.02300 0.02411 Eigenvalues --- 0.02442 0.02536 0.02586 0.02592 0.02740 Eigenvalues --- 0.02901 0.03667 0.04143 0.05258 0.05641 Eigenvalues --- 0.05758 0.05880 0.06519 0.06589 0.07503 Eigenvalues --- 0.08295 0.08479 0.09186 0.10160 0.12526 Eigenvalues --- 0.12985 0.14675 0.15765 0.15854 0.15899 Eigenvalues --- 0.15985 0.16001 0.16005 0.16015 0.16114 Eigenvalues --- 0.16579 0.17431 0.19908 0.20218 0.20985 Eigenvalues --- 0.22010 0.22296 0.22860 0.22917 0.23970 Eigenvalues --- 0.24050 0.24299 0.24390 0.24584 0.24988 Eigenvalues --- 0.25251 0.25832 0.26032 0.26980 0.27864 Eigenvalues --- 0.29274 0.29988 0.30685 0.31868 0.32424 Eigenvalues --- 0.33281 0.34168 0.34417 0.34990 0.35126 Eigenvalues --- 0.35294 0.35322 0.35393 0.35446 0.35475 Eigenvalues --- 0.35506 0.35656 0.35721 0.35770 0.35862 Eigenvalues --- 0.36003 0.36224 0.36901 0.40361 0.42368 Eigenvalues --- 0.42759 0.42878 0.44185 0.46036 0.46403 Eigenvalues --- 0.46905 0.47820 0.48339 0.49327 0.50207 Eigenvalues --- 0.50799 0.51543 0.52140 0.52631 0.53075 Eigenvalues --- 0.54559 0.56258 0.56910 0.58788 0.60813 Eigenvalues --- 0.64902 0.67477 1.32207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.94456230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66391 0.33609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53970 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 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2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 -0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73867 -0.00000 0.00000 0.00001 0.00001 1.73867 D7 2.95991 0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 -0.00000 0.00000 0.00000 0.00000 0.00830 D20 -0.87344 -0.00000 -0.00000 -0.00001 -0.00001 -0.87345 D21 -3.02865 -0.00000 -0.00000 -0.00001 -0.00001 -3.02866 D22 1.18403 -0.00000 -0.00000 -0.00001 -0.00001 1.18402 D23 2.24968 -0.00000 -0.00000 -0.00001 -0.00001 2.24967 D24 0.09447 -0.00000 -0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 -0.00000 -0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 -0.00000 0.00000 -3.12648 D28 0.00141 -0.00000 -0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D30 1.14689 -0.00000 -0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 -0.00000 -0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66591 -0.00000 -0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 -0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 -0.00000 -0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 -0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 -0.00000 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0.00000 0.00000 0.00000 3.05222 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 -0.00000 0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 -0.00000 -0.00000 -0.00000 -0.00001 -0.10105 D76 3.01425 -0.00000 -0.00000 -0.00000 -0.00001 3.01425 D77 1.23576 0.00000 -0.00000 -0.00000 -0.00001 1.23575 D78 -1.93212 -0.00000 -0.00000 -0.00000 -0.00001 -1.93213 D79 -2.69642 0.00000 -0.00000 -0.00000 -0.00001 -2.69643 D80 0.41888 -0.00000 -0.00000 -0.00000 -0.00001 0.41887 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D85 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D86 0.01008 0.00000 0.00000 -0.00000 -0.00000 0.01008 D87 0.01002 0.00000 0.00000 -0.00000 -0.00000 0.01002 D88 -3.13155 0.00000 0.00000 -0.00001 -0.00000 -3.13156 D89 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D100 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 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=-7.305861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714817 5.283733 7.309058 2 9 0 -1.130380 7.886288 3.768915 3 9 0 3.826245 9.716516 3.933253 4 8 0 3.137653 5.680853 4.877206 5 1 0 3.380835 5.430047 3.960018 6 7 0 5.335961 7.391610 0.973728 7 7 0 4.510276 5.992797 2.527556 8 7 0 5.002907 7.110396 3.114390 9 7 0 2.012570 7.549087 8.470224 10 7 0 -0.431784 9.366580 15.445804 11 6 0 4.730265 6.212078 1.245480 12 6 0 5.485294 7.930086 2.170498 13 6 0 4.930809 7.266234 4.557778 14 6 0 3.525321 6.992680 5.056352 15 6 0 2.377715 8.046680 4.914700 16 6 0 1.039997 7.523715 4.556908 17 6 0 0.084618 8.353340 4.103948 18 6 0 0.277525 9.784775 4.203503 19 6 0 1.553402 10.216481 4.185612 20 6 0 2.587005 9.398805 4.376350 21 6 0 3.030338 7.621062 6.288090 22 6 0 2.280735 6.932603 7.358750 23 6 0 1.075170 5.487431 8.887483 24 6 0 1.326172 6.745627 9.353966 25 6 0 0.940858 7.293138 10.667807 26 6 0 0.253353 6.519234 11.609345 27 6 0 -0.101850 7.047240 12.837608 28 6 0 0.228726 8.370366 13.146683 29 6 0 0.915526 9.153465 12.215213 30 6 0 1.265679 8.614946 10.988958 31 6 0 -0.136846 8.921810 14.418785 32 1 0 4.443866 5.496607 0.488060 33 1 0 5.924444 8.890487 2.396121 34 1 0 0.834947 6.468730 4.676330 35 1 0 -0.580598 10.403725 4.459085 36 1 0 3.635154 8.426723 6.690379 37 1 0 0.561147 4.674039 9.376897 38 1 0 -0.009982 5.491706 11.387303 39 1 0 -0.634243 6.439771 13.560126 40 1 0 1.171521 10.178977 12.455121 41 1 0 1.797531 9.215118 10.261756 42 1 0 5.269808 8.266271 4.808500 43 1 0 5.592496 6.534143 5.027355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234601 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845359 4.930350 4.201403 0.000000 5 H 3.743407 5.140107 4.309632 0.981466 0.000000 6 N 7.595540 7.061964 4.055024 4.795455 4.072858 7 N 5.583916 6.078099 4.038561 2.739025 1.908997 8 N 5.634135 6.216721 2.974380 2.937735 2.483903 9 N 2.562965 5.665169 5.345210 4.203081 5.167634 10 N 9.353297 11.791057 12.279743 11.748222 12.726179 11 C 6.835330 6.596807 4.508045 4.001006 3.130695 12 C 6.901049 6.806173 3.008502 4.230453 3.725764 13 C 4.673591 6.143678 2.759343 2.414721 2.476150 14 C 3.357545 4.912390 2.961619 1.379591 1.914327 15 C 3.715678 3.693951 2.418643 2.485166 2.960480 16 C 3.612095 2.337290 3.600070 2.810497 3.196756 17 C 4.727871 1.344100 3.985871 4.130513 4.408107 18 C 5.654171 2.403189 3.559650 5.047413 5.352894 19 C 5.840716 3.578564 2.340826 4.853872 5.128387 20 C 5.127895 4.059019 1.353881 3.791733 4.068727 21 C 2.869856 4.871155 3.251101 2.401358 3.216103 22 C 1.743991 5.043028 4.676837 2.908479 3.875471 23 C 1.715246 6.067842 7.070925 4.513710 5.440525 24 C 2.543586 6.207137 6.667885 4.945361 5.920057 25 C 3.989726 7.227486 7.717022 6.399721 7.376926 26 C 4.706889 8.078112 9.050445 7.371822 8.335447 27 C 6.080716 9.165318 10.091705 8.702264 9.672436 28 C 6.768577 9.488100 9.982062 9.169493 10.147714 29 C 6.299528 8.782449 8.796600 8.416842 9.385619 30 C 4.984011 7.642058 7.586364 7.033256 8.001466 31 C 8.198321 10.746122 11.237616 10.595654 11.573776 32 H 7.349764 6.895419 5.482558 4.583093 3.631660 33 H 7.407198 7.256963 2.729017 4.921761 4.570598 34 H 3.018219 2.587543 4.477516 2.442040 2.841393 35 H 6.293297 2.667599 4.490993 6.025424 6.378048 36 H 3.734815 5.615811 3.049890 3.327898 4.061972 37 H 2.445126 6.680514 8.106831 5.281977 6.153436 38 H 4.432862 8.064065 9.387679 7.233585 8.164926 39 H 6.777194 9.909913 11.104490 9.497171 10.454782 40 H 7.123241 9.273907 8.937766 9.029042 9.979990 41 H 4.917423 7.245373 6.664610 6.578779 7.519675 42 H 5.271270 6.495193 2.225565 3.351894 3.511739 43 H 4.669698 6.972017 3.800553 2.603249 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631431 6.149758 0.000000 10 N 15.703769 14.236836 13.663455 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320800 2.198008 1.339970 7.203576 14.605104 13 C 3.609055 2.433165 1.453565 4.889106 12.317385 14 C 4.483902 2.892181 2.443018 3.775252 11.368148 15 C 4.971076 3.803250 3.318039 3.608695 10.979051 16 C 5.595707 4.301723 4.237494 4.032442 11.141380 17 C 6.188684 5.257721 5.168531 4.840267 11.398728 18 C 6.461150 5.924870 5.537843 5.119920 11.272414 19 C 5.709977 5.415880 4.763860 5.067911 11.465392 20 C 4.812840 4.326420 3.558925 4.528933 11.473749 21 C 5.797498 4.356958 3.771496 2.408888 9.944689 22 C 7.093208 5.403196 5.045436 1.298976 8.870312 23 C 9.187370 7.245966 7.168664 2.302879 7.767257 24 C 9.312577 7.570016 7.251466 1.377567 6.860779 25 C 10.644331 8.983057 8.578330 2.458342 5.386331 26 C 11.819911 10.043775 9.750487 3.742930 4.826511 27 C 13.055268 11.343753 10.981963 4.878183 3.505835 28 C 13.237169 11.694031 11.181558 5.072068 2.591268 29 C 12.207185 10.805682 10.183605 4.219299 3.506762 30 C 10.879732 9.433896 8.845302 2.835123 4.828024 31 C 14.596666 13.098709 12.549408 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592951 16.201319 33 H 2.148521 3.227035 2.129287 7.348254 14.523172 34 H 5.900856 4.283899 4.497031 4.116746 11.224247 35 H 7.498414 7.007431 6.620404 5.564415 11.036567 36 H 6.053454 4.900911 4.048601 2.563371 9.699524 37 H 10.039786 8.015499 8.055065 3.345831 7.735469 38 H 11.858806 9.958862 9.807666 4.102790 5.627077 39 H 13.963049 12.181275 11.888675 5.843227 3.487547 40 H 12.527345 11.279537 10.552013 4.847999 3.489235 41 H 10.105104 8.806826 8.111050 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119037 43 H 4.151259 2.777274 2.083055 5.069450 12.363604 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539145 0.000000 14 C 4.072343 3.612253 1.516181 0.000000 15 C 4.729000 4.147443 2.693470 1.564603 0.000000 16 C 5.128746 5.061695 3.899322 2.590035 1.480202 17 C 5.859854 5.751928 4.987316 3.820590 2.451459 18 C 6.429694 5.890147 5.302980 4.367072 2.817369 19 C 5.896785 4.974742 4.499926 3.878084 2.432919 20 C 4.954911 3.927213 3.173986 2.670632 1.470328 21 C 5.504808 4.803839 2.594547 1.468690 1.579009 22 C 6.625061 6.179169 3.870355 2.617946 2.687742 23 C 8.502062 8.398432 6.064359 4.790260 4.901979 24 C 8.810226 8.384715 6.022281 4.833920 4.744004 25 C 10.213155 9.657218 7.297457 6.185317 5.977510 26 C 11.293661 10.883728 8.494775 7.339730 7.187787 27 C 12.586670 12.074056 9.691811 8.585295 8.361794 28 C 12.905840 12.177931 9.853831 8.844152 8.514017 29 C 11.980778 11.102961 8.849885 7.920184 7.527315 30 C 10.616614 9.799970 7.524113 6.552369 6.201303 31 C 14.302705 13.513419 11.209885 10.236609 9.869980 32 H 1.080558 3.136397 4.464447 4.894001 5.510625 33 H 3.150224 1.079874 2.880671 4.053922 4.431087 34 H 5.197125 5.480920 4.174464 2.767138 2.219658 35 H 7.490155 6.939133 6.342648 5.371268 3.809837 36 H 5.979202 4.909073 2.751989 2.176830 2.208761 37 H 9.266449 9.315646 7.002667 5.729707 5.880973 38 H 11.218086 11.004238 8.614104 7.404879 7.356873 39 H 13.434296 13.015122 10.615796 9.482713 9.295022 40 H 12.411971 11.377154 9.218696 8.392536 7.928402 41 H 9.945472 8.984395 6.793448 5.917830 5.503896 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892268 3.181475 1.092836 2.117619 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074939 3.652116 2.647955 22 C 3.120764 4.175543 4.701416 4.624032 3.882095 23 C 4.785559 5.663642 6.406487 6.685822 6.159125 24 C 4.868171 5.629288 6.071520 6.229795 5.779768 25 C 6.116051 6.703836 6.959560 7.137226 6.835646 26 C 7.166914 7.728091 8.093876 8.394735 8.127366 27 C 8.372624 8.832750 9.065637 9.361676 9.184372 28 C 8.669442 9.043899 9.054468 9.244658 9.139907 29 C 7.830787 8.192876 8.061829 8.124739 8.018841 30 C 6.527862 6.990472 6.956101 6.995228 6.788734 31 C 10.029768 10.332863 10.260038 10.452317 10.416207 32 H 5.678998 6.343391 7.039268 6.656115 5.813250 33 H 5.513156 6.108090 5.996171 4.905766 3.913847 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393326 4.393464 3.716286 2.719980 37 H 5.619809 6.447351 7.277642 7.658504 7.171680 38 H 7.203181 7.825928 8.373773 8.753972 8.435830 39 H 9.221494 9.674595 9.978314 10.340737 10.172220 40 H 8.333636 8.617215 8.309261 8.278407 8.238860 41 H 5.998332 6.449443 6.271949 6.162942 5.940960 42 H 4.301859 5.233562 5.253072 4.242992 2.943947 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953694 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336538 7.344903 9.049780 9.480736 10.914478 33 H 5.013453 6.460465 8.788290 8.611396 9.788178 34 H 2.957259 3.082347 4.330643 4.711503 6.048856 35 H 4.911958 5.352006 6.820720 6.401353 7.109065 36 H 1.084771 2.124515 4.474397 3.905403 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477272 6.206923 7.349713 43 H 3.055405 4.069635 6.033443 6.079951 7.350408 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250635 13.647953 12.780763 11.405865 33 H 11.075541 12.195836 12.177287 11.026014 9.778387 34 H 6.957550 8.235212 8.702334 8.003066 6.681395 35 H 8.179912 9.038519 8.959013 7.997441 7.017671 36 H 6.266683 7.325066 7.300054 6.200671 4.911987 37 H 2.912611 4.248313 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629511 9.736906 9.744160 8.637493 7.372427 43 H 8.475214 9.679302 9.902789 8.966616 7.654527 31 32 33 34 35 31 C 0.000000 32 H 15.059217 0.000000 33 H 13.464199 4.165480 0.000000 34 H 10.093434 5.613459 6.080069 0.000000 35 H 10.079117 8.068090 6.990084 4.187498 0.000000 36 H 8.614020 6.907123 4.888413 3.966269 5.163310 37 H 6.629584 9.734657 9.760872 5.038970 7.636607 38 H 4.579474 11.774136 11.296481 6.834153 8.511976 39 H 2.673054 14.055449 13.177913 9.004509 9.926971 40 H 2.673625 13.260595 11.199731 8.624895 8.188836 41 H 4.594424 10.786822 8.888476 6.298110 6.382732 42 H 11.046231 5.198020 2.576386 4.787131 6.238433 43 H 11.257231 4.795939 3.547667 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244215 0.000000 39 H 8.328814 4.695335 2.451466 0.000000 40 H 6.509388 6.336590 4.950424 4.296916 0.000000 41 H 4.093062 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880037 10.713771 8.883987 43 H 3.190407 6.906010 8.539518 10.563586 9.380914 41 42 43 41 H 0.000000 42 H 6.534143 0.000000 43 H 6.999166 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132713534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000011 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1212 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1871 37. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001020 0.000000193 -0.000000485 2 9 0.000000587 0.000001990 -0.000000434 3 9 0.000001355 -0.000000226 0.000000605 4 8 -0.000000584 -0.000000079 -0.000000044 5 1 -0.000000489 -0.000000031 -0.000000266 6 7 0.000000769 -0.000000500 0.000000512 7 7 -0.000000209 -0.000000272 0.000000103 8 7 0.000000356 -0.000000674 0.000000366 9 7 -0.000000272 -0.000000201 -0.000000032 10 7 -0.000000477 -0.000000341 -0.000000212 11 6 0.000000260 0.000000010 0.000000012 12 6 0.000000980 -0.000000669 0.000000498 13 6 0.000000240 -0.000000816 0.000000404 14 6 0.000000099 -0.000000282 0.000000054 15 6 0.000000422 0.000000256 0.000000148 16 6 0.000000373 0.000000794 -0.000000184 17 6 0.000000745 0.000001500 -0.000000156 18 6 0.000001342 0.000001229 0.000000064 19 6 0.000001547 0.000000661 0.000000404 20 6 0.000001206 0.000000310 0.000000322 21 6 0.000000065 -0.000000282 0.000000116 22 6 -0.000000373 -0.000000148 -0.000000079 23 6 -0.000001235 0.000000095 -0.000000423 24 6 -0.000000718 -0.000000036 -0.000000307 25 6 -0.000000685 -0.000000136 -0.000000223 26 6 -0.000001156 0.000000036 -0.000000397 27 6 -0.000001097 -0.000000166 -0.000000547 28 6 -0.000000559 -0.000000185 -0.000000222 29 6 -0.000000074 -0.000000365 -0.000000046 30 6 -0.000000141 -0.000000211 0.000000047 31 6 -0.000000578 -0.000000147 0.000000176 32 1 -0.000000018 0.000000105 -0.000000008 33 1 0.000001282 -0.000000914 0.000000744 34 1 -0.000000171 0.000000970 -0.000000358 35 1 0.000001588 0.000001629 0.000000054 36 1 0.000000419 -0.000000620 0.000000345 37 1 -0.000001639 0.000000289 -0.000000729 38 1 -0.000001560 0.000000196 -0.000000668 39 1 -0.000001492 0.000000092 -0.000000577 40 1 0.000000301 -0.000000457 0.000000296 41 1 0.000000197 -0.000000410 0.000000236 42 1 0.000000628 -0.000001012 0.000000562 43 1 -0.000000214 -0.000001174 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000072 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 47 DE= 3.41D-11 DEPred=-7.31D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00198 0.00226 0.00519 0.00943 Eigenvalues --- 0.01215 0.01514 0.01541 0.01622 0.01823 Eigenvalues --- 0.01874 0.01931 0.01995 0.02057 0.02115 Eigenvalues --- 0.02130 0.02171 0.02174 0.02194 0.02214 Eigenvalues --- 0.02228 0.02237 0.02243 0.02295 0.02412 Eigenvalues --- 0.02451 0.02539 0.02587 0.02607 0.02748 Eigenvalues --- 0.02907 0.03691 0.04374 0.05260 0.05664 Eigenvalues --- 0.05754 0.05888 0.06553 0.06610 0.07502 Eigenvalues --- 0.08211 0.08531 0.09146 0.10086 0.12504 Eigenvalues --- 0.13130 0.14568 0.15734 0.15861 0.15923 Eigenvalues --- 0.15990 0.16001 0.16004 0.16015 0.16104 Eigenvalues --- 0.16454 0.17576 0.20051 0.20225 0.21048 Eigenvalues --- 0.22032 0.22543 0.22894 0.22993 0.23990 Eigenvalues --- 0.24024 0.24229 0.24344 0.24542 0.24987 Eigenvalues --- 0.25283 0.25799 0.25986 0.27020 0.27755 Eigenvalues --- 0.29109 0.29893 0.30634 0.31903 0.32541 Eigenvalues --- 0.33272 0.34211 0.34382 0.34979 0.35131 Eigenvalues --- 0.35286 0.35331 0.35393 0.35437 0.35478 Eigenvalues --- 0.35488 0.35618 0.35730 0.35811 0.35850 Eigenvalues --- 0.36001 0.36231 0.36898 0.40422 0.42316 Eigenvalues --- 0.42758 0.43771 0.44082 0.46032 0.46290 Eigenvalues --- 0.46833 0.47530 0.48330 0.49112 0.50231 Eigenvalues --- 0.50796 0.51134 0.52098 0.52708 0.53085 Eigenvalues --- 0.54461 0.56243 0.56843 0.58793 0.60864 Eigenvalues --- 0.64886 0.67445 1.33658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.04729086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.78944711D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012306 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 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24134 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98390 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64279 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55330 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96041 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00001 0.00001 2.00539 A24 2.12777 0.00000 0.00000 -0.00001 -0.00001 2.12776 A25 2.10715 0.00000 0.00000 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2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02738 A46 2.14872 -0.00000 0.00000 -0.00001 -0.00001 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24858 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00001 -0.00001 3.12656 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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2.24967 0.00000 0.00000 0.00003 0.00003 2.24969 D24 0.09446 0.00000 0.00000 0.00003 0.00003 0.09449 D25 -1.97604 0.00000 0.00000 0.00003 0.00003 -1.97601 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00001 0.00001 -3.12647 D28 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00001 0.00001 -3.14021 D30 1.14688 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35766 0.00000 0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66592 0.00000 0.00000 0.00000 0.00000 -2.66592 D33 -3.02296 0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 0.00000 -0.00000 -0.00000 0.75568 D35 -0.55257 0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 -0.00000 -0.00000 -0.92707 D37 2.85158 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00001 0.00001 -0.04048 D40 -2.56441 0.00000 0.00000 0.00001 0.00001 -2.56440 D41 2.45189 -0.00000 0.00000 0.00001 0.00001 2.45190 D42 -0.07203 -0.00000 0.00000 0.00001 0.00001 -0.07202 D43 0.09913 0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 0.00000 -0.00001 -0.00001 -2.35891 D46 0.21241 0.00000 0.00000 -0.00001 -0.00001 0.21240 D47 -2.86201 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88825 D51 2.30848 0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 -0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10105 0.00000 0.00000 0.00007 0.00007 -0.10098 D76 3.01425 0.00000 0.00000 0.00006 0.00006 3.01431 D77 1.23575 0.00000 0.00000 0.00007 0.00007 1.23582 D78 -1.93213 0.00000 0.00000 0.00006 0.00006 -1.93207 D79 -2.69643 0.00000 0.00000 0.00006 0.00006 -2.69636 D80 0.41887 0.00000 0.00000 0.00005 0.00005 0.41893 D81 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13555 D83 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D84 -0.00039 -0.00000 0.00000 0.00001 0.00001 -0.00038 D85 -3.13153 0.00000 0.00000 0.00014 0.00014 -3.13139 D86 0.01008 0.00000 0.00000 0.00014 0.00014 0.01022 D87 0.01002 0.00000 0.00000 0.00015 0.00015 0.01017 D88 -3.13156 0.00000 0.00000 0.00015 0.00015 -3.13140 D89 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D90 0.00126 0.00000 0.00000 0.00002 0.00002 0.00128 D91 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D92 -3.14036 0.00000 0.00000 0.00002 0.00002 -3.14034 D93 3.14143 -0.00000 0.00000 -0.00001 -0.00001 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 D95 -0.00015 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 0.00000 0.00000 -0.00001 -0.00001 3.14037 D100 -0.00077 0.00000 0.00000 -0.00001 -0.00001 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D104 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000690 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-7.207351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714885 5.283690 7.309079 2 9 0 -1.130375 7.886421 3.769043 3 9 0 3.826311 9.716493 3.933269 4 8 0 3.137623 5.680836 4.877174 5 1 0 3.380780 5.430043 3.959977 6 7 0 5.335931 7.391599 0.973694 7 7 0 4.510196 5.992796 2.527506 8 7 0 5.002884 7.110362 3.114354 9 7 0 2.012598 7.549061 8.470224 10 7 0 -0.431938 9.366629 15.445722 11 6 0 4.730182 6.212089 1.245431 12 6 0 5.485300 7.930046 2.170473 13 6 0 4.930816 7.266175 4.557746 14 6 0 3.525331 6.992648 5.056342 15 6 0 2.377756 8.046688 4.914732 16 6 0 1.040012 7.523770 4.556969 17 6 0 0.084646 8.353430 4.104049 18 6 0 0.277602 9.784858 4.203620 19 6 0 1.553492 10.216526 4.185698 20 6 0 2.587073 9.398813 4.376396 21 6 0 3.030394 7.621022 6.288101 22 6 0 2.280781 6.932569 7.358759 23 6 0 1.075224 5.487397 8.887497 24 6 0 1.326204 6.745601 9.353969 25 6 0 0.940862 7.293125 10.667796 26 6 0 0.253507 6.519170 11.609402 27 6 0 -0.101736 7.047192 12.837647 28 6 0 0.228651 8.370385 13.146637 29 6 0 0.915305 9.153534 12.215101 30 6 0 1.265499 8.614997 10.988864 31 6 0 -0.136964 8.921846 14.418719 32 1 0 4.443742 5.496646 0.488002 33 1 0 5.924495 8.890423 2.396110 34 1 0 0.834934 6.468789 4.676380 35 1 0 -0.580495 10.403830 4.459234 36 1 0 3.635243 8.426657 6.690395 37 1 0 0.561195 4.674008 9.376910 38 1 0 -0.009670 5.491586 11.387431 39 1 0 -0.634011 6.439683 13.560218 40 1 0 1.171156 10.179098 12.454943 41 1 0 1.797238 9.215208 10.261612 42 1 0 5.269845 8.266199 4.808481 43 1 0 5.592495 6.534058 5.027297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234650 0.000000 3 F 5.958519 5.286291 0.000000 4 O 2.845359 4.930351 4.201401 0.000000 5 H 3.743409 5.140114 4.309624 0.981465 0.000000 6 N 7.595548 7.062007 4.055018 4.795459 4.072861 7 N 5.583908 6.078098 4.038537 2.739018 1.908990 8 N 5.634126 6.216732 2.974367 2.937734 2.483902 9 N 2.562966 5.665085 5.345210 4.203088 5.167638 10 N 9.353299 11.790829 12.279726 11.748235 12.726188 11 C 6.835332 6.596828 4.508026 4.001004 3.130693 12 C 6.901050 6.806210 3.008502 4.230457 3.725767 13 C 4.673573 6.143679 2.759340 2.414721 2.476150 14 C 3.357539 4.912389 2.961623 1.379590 1.914326 15 C 3.715703 3.693951 2.418642 2.485169 2.960480 16 C 3.612135 2.337290 3.600069 2.810500 3.196762 17 C 4.727917 1.344100 3.985870 4.130514 4.408111 18 C 5.654217 2.403190 3.559649 5.047414 5.352895 19 C 5.840755 3.578566 2.340825 4.853874 5.128387 20 C 5.127921 4.059018 1.353881 3.791733 4.068723 21 C 2.869857 4.871149 3.251110 2.401362 3.216104 22 C 1.743992 5.043003 4.676845 2.908484 3.875475 23 C 1.715245 6.067829 7.070934 4.513712 5.440527 24 C 2.543587 6.207065 6.667887 4.945367 5.920062 25 C 3.989727 7.227366 7.717019 6.399729 7.376931 26 C 4.706890 8.078101 9.050460 7.371826 8.335451 27 C 6.080717 9.165260 10.091713 8.702270 9.672442 28 C 6.768579 9.487910 9.982050 9.169504 10.147722 29 C 6.299529 8.782157 8.796569 8.416858 9.385629 30 C 4.984012 7.641783 7.586335 7.033271 8.001475 31 C 8.198323 10.745909 11.237601 10.595666 11.573785 32 H 7.349769 6.895436 5.482535 4.583089 3.631657 33 H 7.407199 7.257008 2.729033 4.921766 4.570601 34 H 3.018257 2.587543 4.477514 2.442041 2.841401 35 H 6.293347 2.667599 4.490992 6.025425 6.378050 36 H 3.734806 5.615805 3.049907 3.327901 4.061973 37 H 2.445126 6.680507 8.106840 5.281979 6.153439 38 H 4.432863 8.064183 9.387711 7.233583 8.164927 39 H 6.777195 9.909921 11.104508 9.497174 10.454786 40 H 7.123242 9.273525 8.937717 9.029060 9.980001 41 H 4.917424 7.245001 6.664559 6.578798 7.519686 42 H 5.271250 6.495189 2.225565 3.351894 3.511738 43 H 4.669668 6.972020 3.800551 2.603252 2.692527 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184592 1.355022 0.000000 9 N 8.201664 6.631429 6.149764 0.000000 10 N 15.703778 14.236844 13.663479 7.611628 0.000000 11 C 1.353520 1.319166 2.091443 7.833925 15.435247 12 C 1.320801 2.198007 1.339969 7.203587 14.605126 13 C 3.609055 2.433164 1.453565 4.889121 12.317429 14 C 4.483910 2.892175 2.443018 3.775254 11.368156 15 C 4.971089 3.803238 3.318036 3.608669 10.978997 16 C 5.595735 4.301718 4.237499 4.032385 11.141262 17 C 6.188718 5.257716 5.168537 4.840195 11.398552 18 C 6.461177 5.924858 5.537844 5.119854 11.272232 19 C 5.709994 5.415865 4.763857 5.067870 11.465269 20 C 4.812849 4.326401 3.558919 4.528910 11.473684 21 C 5.797505 4.356950 3.771493 2.408888 9.944692 22 C 7.093216 5.403191 5.045436 1.298975 8.870313 23 C 9.187376 7.245961 7.168661 2.302878 7.767258 24 C 9.312585 7.570015 7.251470 1.377567 6.860780 25 C 10.644339 8.983058 8.578340 2.458342 5.386332 26 C 11.819917 10.043769 9.750483 3.742929 4.826512 27 C 13.055276 11.343751 10.981965 4.878183 3.505834 28 C 13.237178 11.694037 11.181577 5.072069 2.591268 29 C 12.207194 10.805693 10.183636 4.219300 3.506763 30 C 10.879740 9.433906 8.845331 2.835123 4.828025 31 C 14.596675 13.098716 12.549429 6.472229 1.157401 32 H 2.150057 2.100038 3.132802 8.592947 16.201309 33 H 2.148523 3.227033 2.129286 7.348268 14.523201 34 H 5.900885 4.283898 4.497038 4.116690 11.224133 35 H 7.498442 7.007420 6.620405 5.564340 11.036339 36 H 6.053459 4.900905 4.048598 2.563384 9.699549 37 H 10.039793 8.015494 8.055062 3.345830 7.735469 38 H 11.858812 9.958850 9.807647 4.102789 5.627076 39 H 13.963056 12.181269 11.888670 5.843227 3.487546 40 H 12.527354 11.279553 10.552056 4.848000 3.489236 41 H 10.105113 8.806842 8.111093 2.455910 5.645100 42 H 3.933813 3.308818 2.068162 4.953009 12.119082 43 H 4.151253 2.777281 2.083055 5.069481 12.363690 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539144 0.000000 14 C 4.072343 3.612262 1.516181 0.000000 15 C 4.728999 4.147456 2.693465 1.564603 0.000000 16 C 5.128757 5.061720 3.899322 2.590034 1.480202 17 C 5.859867 5.751959 4.987316 3.820589 2.451459 18 C 6.429699 5.890173 5.302977 4.367072 2.817368 19 C 5.896783 4.974760 4.499923 3.878087 2.432920 20 C 4.954904 3.927225 3.173983 2.670634 1.470327 21 C 5.504807 4.803845 2.594543 1.468690 1.579009 22 C 6.625061 6.179176 3.870356 2.617946 2.687738 23 C 8.502062 8.398435 6.064353 4.790256 4.901981 24 C 8.810226 8.384725 6.022290 4.833921 4.743987 25 C 10.213156 9.657230 7.297477 6.185320 5.977480 26 C 11.293662 10.883731 8.494768 7.339728 7.187792 27 C 12.586672 12.074064 9.691816 8.585296 8.361786 28 C 12.905840 12.177949 9.853866 8.844158 8.513970 29 C 11.980778 11.102988 8.849945 7.920195 7.527234 30 C 10.616613 9.799995 7.524171 6.552379 6.201223 31 C 14.302706 13.513439 11.209925 10.236616 9.869928 32 H 1.080558 3.136397 4.464448 4.893999 5.510622 33 H 3.150225 1.079875 2.880668 4.053933 4.431106 34 H 5.197140 5.480944 4.174464 2.767135 2.219658 35 H 7.490161 6.939157 6.342644 5.371267 3.809836 36 H 5.979200 4.909077 2.751985 2.176831 2.208762 37 H 9.266450 9.315649 7.002661 5.729703 5.880977 38 H 11.218088 11.004231 8.614068 7.404871 7.356914 39 H 13.434297 13.015124 10.615785 9.482711 9.295033 40 H 12.411969 11.377188 9.218779 8.392551 7.928294 41 H 9.945471 8.984429 6.793535 5.917847 5.503777 42 H 4.148003 2.668054 1.085291 2.174097 2.902353 43 H 3.892268 3.181464 1.092837 2.117620 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766304 2.373878 1.347054 0.000000 20 C 2.437579 2.725644 2.347879 1.331657 0.000000 21 C 2.639678 3.739510 4.074937 3.652120 2.647960 22 C 3.120746 4.175523 4.701402 4.624028 3.882095 23 C 4.785554 5.663636 6.406487 6.685829 6.159131 24 C 4.868128 5.629231 6.071470 6.229768 5.779754 25 C 6.115982 6.703740 6.959470 7.137169 6.835616 26 C 7.166912 7.728088 8.093881 8.394747 8.127376 27 C 8.372595 8.832709 9.065602 9.361660 9.184366 28 C 8.669341 9.043751 9.054319 9.244559 9.139855 29 C 7.830624 8.192639 8.061580 8.124565 8.018745 30 C 6.527703 6.990244 6.955865 6.995063 6.788642 31 C 10.029656 10.332697 10.259868 10.452203 10.416147 32 H 5.679005 6.343400 7.039269 6.656108 5.813238 33 H 5.513186 6.108130 5.996208 4.905797 3.913870 34 H 1.081342 2.107693 3.395650 3.847419 3.427101 35 H 3.306107 2.184653 1.088483 2.159585 3.324215 36 H 3.478784 4.393323 4.393463 3.716292 2.719989 37 H 5.619808 6.447349 7.277647 7.658514 7.171687 38 H 7.203251 7.826028 8.373879 8.754056 8.435882 39 H 9.221502 9.674608 9.978335 10.340761 10.172238 40 H 8.333425 8.616902 8.308923 8.278164 8.238725 41 H 5.998109 6.449125 6.271607 6.162692 5.940817 42 H 4.301854 5.233557 5.253063 4.242984 2.943939 43 H 4.682503 5.873576 6.284443 5.530136 4.202744 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889975 2.424650 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727441 3.024655 2.507773 1.399316 27 C 7.282587 5.975595 4.407027 3.777034 2.419865 28 C 7.446530 6.306987 5.212349 4.269528 2.795065 29 C 6.476999 5.511920 4.953694 3.762054 2.419902 30 C 5.118594 4.127835 3.772775 2.484191 1.398507 31 C 8.822201 7.723065 6.622632 5.703384 4.228931 32 H 6.336536 7.344902 9.049780 9.480734 10.914473 33 H 5.013461 6.460474 8.788294 8.611407 9.788194 34 H 2.957251 3.082325 4.330632 4.711456 6.048787 35 H 4.911954 5.351991 6.820721 6.401295 7.108956 36 H 1.084771 2.124517 4.474393 3.905410 4.936021 37 H 4.931792 3.482959 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725195 2.737167 2.160307 39 H 8.228433 6.870010 5.065832 4.650651 3.402160 40 H 6.930401 6.143477 5.894737 4.629144 3.402318 41 H 4.455433 3.724353 4.038077 2.672946 2.143075 42 H 2.760556 4.149336 6.477264 6.206930 7.349730 43 H 3.055402 4.069641 6.033438 6.079973 7.350449 26 27 28 29 30 26 C 0.000000 27 C 1.383327 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408669 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928502 13.250634 13.647945 12.780749 11.405851 33 H 11.075544 12.195846 12.177311 11.026050 9.778421 34 H 6.957542 8.235180 8.702236 8.002914 6.681247 35 H 8.179917 9.038476 8.958828 7.997133 7.017385 36 H 6.266679 7.325069 7.300074 6.200708 4.912025 37 H 2.912612 4.248315 5.290050 5.314778 4.315765 38 H 1.083725 2.128735 3.382171 3.866584 3.397147 39 H 2.144689 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402285 2.153647 1.083866 2.145856 41 H 3.386483 3.865534 3.390806 2.144232 1.082541 42 H 8.629500 9.736907 9.744194 8.637557 7.372487 43 H 8.475206 9.679315 9.902858 8.966732 7.654637 31 32 33 34 35 31 C 0.000000 32 H 15.059208 0.000000 33 H 13.464226 4.165481 0.000000 34 H 10.093327 5.613472 6.080097 0.000000 35 H 10.078905 8.068092 6.990120 4.187499 0.000000 36 H 8.614043 6.907121 4.888419 3.966262 5.163308 37 H 6.629584 9.734659 9.760876 5.038964 7.636613 38 H 4.579475 11.774144 11.296471 6.834215 8.512103 39 H 2.673054 14.055452 13.177914 9.004512 9.926996 40 H 2.673625 13.260575 11.199778 8.624702 8.188416 41 H 4.594425 10.786804 8.888523 6.297909 6.382322 42 H 11.046271 5.198020 2.576384 4.787126 6.238423 43 H 11.257310 4.795942 3.547650 4.770932 7.307779 36 37 38 39 40 36 H 0.000000 37 H 5.545223 0.000000 38 H 6.630398 2.244219 0.000000 39 H 8.328809 4.695337 2.451467 0.000000 40 H 6.509438 6.336588 4.950423 4.296916 0.000000 41 H 4.093123 4.788840 4.289259 4.949274 2.476240 42 H 2.497853 7.479689 8.879996 10.713756 8.884076 43 H 3.190401 6.906004 8.539456 10.563570 9.381070 41 42 43 41 H 0.000000 42 H 6.534236 0.000000 43 H 6.999327 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196621 0.0637312 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0150012244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000056 0.000057 -0.000034 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3208 1140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3314 1212. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000854 0.000000901 -0.000000628 2 9 0.000000730 0.000002189 -0.000000449 3 9 0.000001232 -0.000000324 0.000000672 4 8 -0.000001165 -0.000000095 0.000001297 5 1 -0.000000293 -0.000000121 -0.000001148 6 7 0.000000298 -0.000000898 0.000001403 7 7 -0.000000142 -0.000000857 0.000000266 8 7 0.000000289 -0.000000806 0.000000360 9 7 -0.000000154 -0.000000218 -0.000000233 10 7 -0.000000419 -0.000000302 -0.000000205 11 6 0.000000717 0.000000768 -0.000000637 12 6 0.000001084 -0.000000193 -0.000000111 13 6 0.000000495 -0.000001167 0.000000617 14 6 0.000001032 0.000000728 -0.000000311 15 6 -0.000000427 -0.000000504 0.000000272 16 6 0.000000794 0.000000291 -0.000000181 17 6 0.000000422 0.000002037 -0.000000195 18 6 0.000000946 0.000000969 -0.000000133 19 6 0.000001542 0.000000008 0.000000639 20 6 0.000001946 0.000001030 0.000000274 21 6 -0.000000494 -0.000000370 0.000000196 22 6 -0.000000208 -0.000000157 -0.000000252 23 6 -0.000001703 -0.000000389 0.000000070 24 6 -0.000000575 -0.000000168 -0.000000514 25 6 -0.000000870 -0.000000429 -0.000000251 26 6 -0.000001472 -0.000000014 0.000000397 27 6 -0.000000914 -0.000000435 -0.000001269 28 6 -0.000000421 0.000000228 -0.000000223 29 6 -0.000000123 -0.000001074 -0.000000340 30 6 0.000000005 0.000000895 0.000000483 31 6 -0.000000578 -0.000000322 -0.000000025 32 1 0.000000047 0.000000070 0.000000108 33 1 0.000001293 -0.000000959 0.000000493 34 1 -0.000000160 0.000001082 -0.000000231 35 1 0.000001527 0.000001726 0.000000066 36 1 0.000000480 -0.000000710 0.000000135 37 1 -0.000001624 0.000000298 -0.000000687 38 1 -0.000001627 0.000000191 -0.000000705 39 1 -0.000001564 0.000000020 -0.000000576 40 1 0.000000422 -0.000000310 0.000000298 41 1 0.000000194 -0.000000469 0.000000366 42 1 0.000000733 -0.000001088 0.000000498 43 1 -0.000000439 -0.000001050 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002189 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000976 RMS 0.000000216 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 48 DE= 7.73D-12 DEPred=-7.21D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 3.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00098 0.00201 0.00276 0.00367 0.00950 Eigenvalues --- 0.01243 0.01500 0.01542 0.01612 0.01824 Eigenvalues --- 0.01870 0.01934 0.02006 0.02060 0.02115 Eigenvalues --- 0.02132 0.02172 0.02179 0.02196 0.02214 Eigenvalues --- 0.02227 0.02236 0.02246 0.02297 0.02412 Eigenvalues --- 0.02455 0.02540 0.02597 0.02610 0.02764 Eigenvalues --- 0.02923 0.03723 0.04149 0.05297 0.05659 Eigenvalues --- 0.05756 0.05892 0.06543 0.06617 0.07491 Eigenvalues --- 0.08256 0.08378 0.09218 0.10178 0.12546 Eigenvalues --- 0.13101 0.14882 0.15755 0.15865 0.15928 Eigenvalues --- 0.15984 0.16001 0.16002 0.16016 0.16095 Eigenvalues --- 0.16592 0.17573 0.20145 0.20367 0.21080 Eigenvalues --- 0.22026 0.22411 0.22895 0.22910 0.23981 Eigenvalues --- 0.24040 0.24304 0.24347 0.24561 0.24989 Eigenvalues --- 0.25245 0.25844 0.26117 0.27118 0.27833 Eigenvalues --- 0.29327 0.29975 0.30736 0.31972 0.32550 Eigenvalues --- 0.33271 0.34236 0.34405 0.34988 0.35131 Eigenvalues --- 0.35295 0.35325 0.35404 0.35440 0.35477 Eigenvalues --- 0.35532 0.35651 0.35765 0.35783 0.35869 Eigenvalues --- 0.36003 0.36248 0.36917 0.40410 0.42347 Eigenvalues --- 0.42758 0.43904 0.44670 0.46045 0.46378 Eigenvalues --- 0.46912 0.47837 0.48385 0.49294 0.50079 Eigenvalues --- 0.50834 0.51472 0.52134 0.52818 0.53503 Eigenvalues --- 0.54659 0.56263 0.57084 0.58787 0.60768 Eigenvalues --- 0.64891 0.67458 1.31226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.48229639D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53940 0.46060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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-0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64279 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55330 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96041 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 3.14192 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12656 0.00000 0.00000 0.00000 0.00001 3.12657 D3 -0.00854 -0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 0.00000 0.00001 0.00000 0.00001 3.13886 D5 -0.81197 -0.00000 -0.00000 -0.00001 -0.00001 -0.81198 D6 1.73867 0.00000 0.00000 -0.00001 -0.00001 1.73866 D7 2.95992 -0.00000 -0.00000 -0.00001 -0.00002 2.95991 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00001 3.12692 D14 0.00517 0.00000 -0.00000 0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13009 0.00000 0.00000 0.00000 0.00001 -3.13008 D19 0.00829 0.00000 0.00001 0.00000 0.00001 0.00830 D20 -0.87344 -0.00000 -0.00001 0.00001 0.00001 -0.87343 D21 -3.02864 -0.00000 -0.00001 0.00001 0.00000 -3.02864 D22 1.18404 -0.00000 -0.00001 0.00001 0.00000 1.18405 D23 2.24969 -0.00000 -0.00001 0.00001 0.00000 2.24969 D24 0.09449 -0.00000 -0.00001 0.00001 -0.00000 0.09449 D25 -1.97601 -0.00000 -0.00001 0.00001 -0.00000 -1.97602 D26 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D27 -3.12647 -0.00000 -0.00000 -0.00000 -0.00001 -3.12648 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14022 D30 1.14688 0.00000 0.00000 0.00001 0.00001 1.14689 D31 -1.35766 0.00000 0.00000 0.00001 0.00001 -1.35765 D32 -2.66592 -0.00000 -0.00000 0.00001 0.00001 -2.66591 D33 -3.02296 0.00000 0.00000 0.00001 0.00001 -3.02296 D34 0.75568 0.00000 0.00000 0.00001 0.00001 0.75569 D35 -0.55257 -0.00000 -0.00000 0.00000 0.00000 -0.55257 D36 -0.92707 0.00000 0.00000 0.00001 0.00001 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2.75475 -0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10098 -0.00000 -0.00003 -0.00001 -0.00005 -0.10103 D76 3.01431 -0.00000 -0.00003 -0.00001 -0.00004 3.01427 D77 1.23582 -0.00000 -0.00003 -0.00001 -0.00004 1.23578 D78 -1.93207 -0.00000 -0.00003 -0.00001 -0.00004 -1.93211 D79 -2.69636 -0.00000 -0.00003 -0.00001 -0.00004 -2.69640 D80 0.41893 -0.00000 -0.00003 -0.00001 -0.00003 0.41890 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13555 0.00000 0.00000 -0.00000 0.00000 -3.13554 D83 3.14117 -0.00000 -0.00001 -0.00000 -0.00001 3.14117 D84 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00039 D85 -3.13139 -0.00000 -0.00007 -0.00000 -0.00007 -3.13146 D86 0.01022 -0.00000 -0.00007 -0.00000 -0.00007 0.01016 D87 0.01017 -0.00000 -0.00007 -0.00000 -0.00007 0.01010 D88 -3.13140 -0.00000 -0.00007 0.00000 -0.00007 -3.13147 D89 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D90 0.00128 -0.00000 -0.00001 0.00000 -0.00001 0.00127 D91 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D92 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14037 0.00000 0.00001 0.00000 0.00001 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.752389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714845 5.283716 7.309068 2 9 0 -1.130374 7.886345 3.768964 3 9 0 3.826280 9.716501 3.933262 4 8 0 3.137639 5.680844 4.877197 5 1 0 3.380800 5.430048 3.960000 6 7 0 5.335952 7.391610 0.973715 7 7 0 4.510218 5.992809 2.527528 8 7 0 5.002896 7.110380 3.114374 9 7 0 2.012586 7.549075 8.470227 10 7 0 -0.431860 9.366604 15.445766 11 6 0 4.730210 6.212098 1.245453 12 6 0 5.485312 7.930063 2.170491 13 6 0 4.930814 7.266203 4.557765 14 6 0 3.525327 6.992665 5.056350 15 6 0 2.377734 8.046682 4.914715 16 6 0 1.040005 7.523738 4.556934 17 6 0 0.084634 8.353378 4.103987 18 6 0 0.277563 9.784810 4.203545 19 6 0 1.553446 10.216497 4.185644 20 6 0 2.587039 9.398806 4.376370 21 6 0 3.030363 7.621045 6.288096 22 6 0 2.280756 6.932589 7.358756 23 6 0 1.075193 5.487416 8.887491 24 6 0 1.326189 6.745615 9.353970 25 6 0 0.940862 7.293132 10.667805 26 6 0 0.253435 6.519200 11.609378 27 6 0 -0.101788 7.047214 12.837632 28 6 0 0.228691 8.370375 13.146664 29 6 0 0.915415 9.153500 12.215160 30 6 0 1.265589 8.614973 10.988914 31 6 0 -0.136904 8.921827 14.418755 32 1 0 4.443778 5.496650 0.488026 33 1 0 5.924502 8.890444 2.396125 34 1 0 0.834940 6.468755 4.676355 35 1 0 -0.580549 10.403771 4.459136 36 1 0 3.635194 8.426694 6.690387 37 1 0 0.561165 4.674027 9.376904 38 1 0 -0.009818 5.491644 11.387372 39 1 0 -0.634120 6.439723 13.560177 40 1 0 1.171335 10.179039 12.455035 41 1 0 1.797382 9.215166 10.261686 42 1 0 5.269832 8.266231 4.808495 43 1 0 5.592494 6.534095 5.027328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234624 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845356 4.930350 4.201401 0.000000 5 H 3.743404 5.140095 4.309623 0.981466 0.000000 6 N 7.595546 7.061979 4.055016 4.795463 4.072867 7 N 5.583910 6.078068 4.038533 2.739021 1.908995 8 N 5.634131 6.216720 2.974369 2.937737 2.483907 9 N 2.562965 5.665141 5.345210 4.203082 5.167633 10 N 9.353297 11.790963 12.279736 11.748226 12.726181 11 C 6.835330 6.596791 4.508020 4.001009 3.130699 12 C 6.901054 6.806197 3.008507 4.230462 3.725774 13 C 4.673583 6.143678 2.759341 2.414721 2.476153 14 C 3.357542 4.912390 2.961618 1.379591 1.914326 15 C 3.715686 3.693951 2.418642 2.485167 2.960472 16 C 3.612111 2.337290 3.600070 2.810497 3.196746 17 C 4.727891 1.344100 3.985870 4.130512 4.408095 18 C 5.654192 2.403188 3.559650 5.047413 5.352882 19 C 5.840732 3.578564 2.340825 4.853871 5.128375 20 C 5.127904 4.059019 1.353881 3.791732 4.068717 21 C 2.869856 4.871154 3.251102 2.401359 3.216101 22 C 1.743991 5.043022 4.676839 2.908479 3.875470 23 C 1.715246 6.067842 7.070928 4.513708 5.440523 24 C 2.543586 6.207114 6.667885 4.945361 5.920056 25 C 3.989726 7.227443 7.717021 6.399722 7.376925 26 C 4.706889 8.078125 9.050453 7.371820 8.335445 27 C 6.080715 9.165308 10.091710 8.702263 9.672435 28 C 6.768577 9.488024 9.982057 9.169495 10.147714 29 C 6.299528 8.782321 8.796587 8.416848 9.385621 30 C 4.984011 7.641938 7.586351 7.033262 8.001468 31 C 8.198321 10.746035 11.237611 10.595657 11.573777 32 H 7.349764 6.895387 5.482527 4.583094 3.631661 33 H 7.407206 7.257008 2.729047 4.921773 4.570609 34 H 3.018232 2.587543 4.477516 2.442041 2.841387 35 H 6.293322 2.667598 4.490993 6.025424 6.378036 36 H 3.734811 5.615810 3.049894 3.327899 4.061972 37 H 2.445127 6.680515 8.106834 5.281976 6.153435 38 H 4.432861 8.064142 9.387695 7.233579 8.164921 39 H 6.777193 9.909936 11.104500 9.497168 10.454780 40 H 7.123241 9.273734 8.937745 9.029050 9.979993 41 H 4.917424 7.245202 6.664586 6.578787 7.519679 42 H 5.271261 6.495196 2.225569 3.351894 3.511741 43 H 4.669683 6.972016 3.800552 2.603246 2.692527 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201661 6.631425 6.149761 0.000000 10 N 15.703774 14.236836 13.663467 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833922 15.435244 12 C 1.320800 2.198008 1.339970 7.203586 14.605119 13 C 3.609055 2.433166 1.453566 4.889113 12.317407 14 C 4.483907 2.892173 2.443018 3.775253 11.368152 15 C 4.971082 3.803228 3.318036 3.608685 10.979027 16 C 5.595719 4.301698 4.237493 4.032421 11.141329 17 C 6.188695 5.257690 5.168527 4.840243 11.398656 18 C 6.461154 5.924835 5.537837 5.119900 11.272343 19 C 5.709976 5.415846 4.763852 5.067898 11.465343 20 C 4.812839 4.326390 3.558917 4.528925 11.473723 21 C 5.797502 4.356948 3.771495 2.408888 9.944691 22 C 7.093213 5.403189 5.045437 1.298976 8.870313 23 C 9.187376 7.245961 7.168664 2.302879 7.767256 24 C 9.312582 7.570012 7.251468 1.377567 6.860779 25 C 10.644336 8.983053 8.578335 2.458343 5.386331 26 C 11.819915 10.043768 9.750485 3.742930 4.826512 27 C 13.055273 11.343748 10.981964 4.878183 3.505835 28 C 13.237174 11.694030 11.181567 5.072068 2.591268 29 C 12.207190 10.805683 10.183621 4.219300 3.506762 30 C 10.879737 9.433897 8.845317 2.835124 4.828024 31 C 14.596672 13.098709 12.549419 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592943 16.201308 33 H 2.148521 3.227035 2.129288 7.348270 14.523195 34 H 5.900874 4.283882 4.497035 4.116722 11.224194 35 H 7.498417 7.007397 6.620398 5.564394 11.036479 36 H 6.053455 4.900904 4.048599 2.563377 9.699537 37 H 10.039793 8.015495 8.055065 3.345832 7.735468 38 H 11.858810 9.958852 9.807655 4.102789 5.627077 39 H 13.963054 12.181268 11.888672 5.843227 3.487547 40 H 12.527350 11.279541 10.552036 4.848000 3.489235 41 H 10.105110 8.806830 8.111073 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.953004 12.119061 43 H 4.151256 2.777285 2.083056 5.069465 12.363647 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612262 1.516181 0.000000 15 C 4.728988 4.147458 2.693470 1.564603 0.000000 16 C 5.128734 5.061715 3.899323 2.590035 1.480202 17 C 5.859835 5.751950 4.987316 3.820589 2.451459 18 C 6.429669 5.890165 5.302980 4.367072 2.817369 19 C 5.896759 4.974755 4.499925 3.878084 2.432918 20 C 4.954889 3.927225 3.173985 2.670632 1.470328 21 C 5.504803 4.803846 2.594547 1.468690 1.579008 22 C 6.625059 6.179177 3.870356 2.617946 2.687740 23 C 8.502062 8.398438 6.064357 4.790259 4.901980 24 C 8.810224 8.384724 6.022285 4.833920 4.743997 25 C 10.213153 9.657228 7.297467 6.185319 5.977498 26 C 11.293660 10.883733 8.494771 7.339729 7.187792 27 C 12.586668 12.074063 9.691813 8.585295 8.361792 28 C 12.905837 12.177943 9.853849 8.844155 8.513997 29 C 11.980775 11.102978 8.849916 7.920190 7.527278 30 C 10.616611 9.799987 7.524143 6.552375 6.201267 31 C 14.302703 13.513433 11.209906 10.236612 9.869957 32 H 1.080558 3.136397 4.464448 4.893996 5.510606 33 H 3.150224 1.079875 2.880670 4.053937 4.431117 34 H 5.197123 5.480943 4.174466 2.767139 2.219658 35 H 7.490129 6.939150 6.342648 5.371268 3.809837 36 H 5.979197 4.909077 2.751990 2.176830 2.208760 37 H 9.266450 9.315653 7.002665 5.729706 5.880974 38 H 11.218085 11.004237 8.614084 7.404874 7.356895 39 H 13.434294 13.015126 10.615789 9.482711 9.295030 40 H 12.411967 11.377176 9.218740 8.392544 7.928352 41 H 9.945469 8.984417 6.793495 5.917840 5.503840 42 H 4.148002 2.668053 1.085291 2.174098 2.902364 43 H 3.892274 3.181467 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739514 4.074940 3.652117 2.647956 22 C 3.120758 4.175538 4.701415 4.624032 3.882095 23 C 4.785559 5.663644 6.406493 6.685828 6.159129 24 C 4.868155 5.629271 6.071507 6.229788 5.779764 25 C 6.116024 6.703802 6.959531 7.137207 6.835636 26 C 7.166921 7.728104 8.093895 8.394751 8.127376 27 C 8.372618 8.832744 9.065638 9.361679 9.184374 28 C 8.669399 9.043840 9.054412 9.244621 9.139887 29 C 7.830714 8.192773 8.061723 8.124664 8.018799 30 C 6.527791 6.990372 6.956000 6.995156 6.788693 31 C 10.029721 10.332796 10.259973 10.452273 10.416184 32 H 5.678976 6.343359 7.039229 6.656077 5.813220 33 H 5.513192 6.108133 5.996214 4.905805 3.913881 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478786 4.393326 4.393466 3.716288 2.719982 37 H 5.619809 6.447353 7.277649 7.658510 7.171684 38 H 7.203223 7.825992 8.373842 8.754023 8.435860 39 H 9.221506 9.674617 9.978343 10.340760 10.172234 40 H 8.333539 8.617074 8.309111 8.278299 8.238799 41 H 5.998229 6.449298 6.271795 6.162828 5.940894 42 H 4.301862 5.233565 5.253075 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336530 7.344897 9.049777 9.480730 10.914471 33 H 5.013468 6.460479 8.788301 8.611410 9.788195 34 H 2.957255 3.082337 4.330637 4.711482 6.048825 35 H 4.911959 5.352006 6.820730 6.401340 7.109032 36 H 1.084771 2.124516 4.474397 3.905407 4.936015 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853122 2.725192 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760563 4.149338 6.477270 6.206927 7.349722 43 H 3.055406 4.069638 6.033440 6.079961 7.350428 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647944 12.780750 11.405852 33 H 11.075551 12.195849 12.177308 11.026042 9.778414 34 H 6.957549 8.235199 8.702288 8.002994 6.681325 35 H 8.179937 9.038522 8.958945 7.997311 7.017550 36 H 6.266681 7.325068 7.300065 6.200691 4.912007 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629505 9.736906 9.744178 8.637527 7.372459 43 H 8.475207 9.679306 9.902823 8.966675 7.654584 31 32 33 34 35 31 C 0.000000 32 H 15.059207 0.000000 33 H 13.464222 4.165480 0.000000 34 H 10.093384 5.613448 6.080104 0.000000 35 H 10.079037 8.068049 6.990126 4.187498 0.000000 36 H 8.614032 6.907116 4.888423 3.966266 5.163312 37 H 6.629583 9.734657 9.760883 5.038964 7.636617 38 H 4.579474 11.774136 11.296483 6.834187 8.512060 39 H 2.673054 14.055446 13.177921 9.004514 9.927008 40 H 2.673625 13.260579 11.199765 8.624803 8.188650 41 H 4.594424 10.786807 8.888511 6.298014 6.382548 42 H 11.046252 5.198019 2.576386 4.787133 6.238436 43 H 11.257271 4.795947 3.547653 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630407 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509415 6.336589 4.950424 4.296916 0.000000 41 H 4.093094 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479695 8.880015 10.713763 8.884035 43 H 3.190410 6.906007 8.539482 10.563575 9.380995 41 42 43 41 H 0.000000 42 H 6.534193 0.000000 43 H 6.999251 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196610 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142567153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000033 -0.000031 0.000018 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2480 2406. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001084 0.000000134 -0.000000428 2 9 0.000000605 0.000001969 -0.000000444 3 9 0.000001339 -0.000000224 0.000000628 4 8 -0.000000562 -0.000000092 -0.000000147 5 1 -0.000000515 -0.000000043 -0.000000179 6 7 0.000000795 -0.000000334 0.000000389 7 7 0.000000026 -0.000000305 0.000000053 8 7 0.000000449 -0.000000592 0.000000319 9 7 -0.000000277 -0.000000183 -0.000000052 10 7 -0.000000437 -0.000000378 -0.000000227 11 6 0.000000197 -0.000000246 0.000000229 12 6 0.000000744 -0.000000637 0.000000583 13 6 0.000000137 -0.000000849 0.000000324 14 6 0.000000013 -0.000000173 0.000000087 15 6 0.000000511 0.000000200 0.000000027 16 6 0.000000252 0.000000960 -0.000000194 17 6 0.000000755 0.000001341 -0.000000139 18 6 0.000001415 0.000001262 0.000000091 19 6 0.000001585 0.000000752 0.000000342 20 6 0.000001140 0.000000247 0.000000388 21 6 0.000000125 -0.000000307 0.000000159 22 6 -0.000000324 -0.000000133 -0.000000095 23 6 -0.000001198 0.000000165 -0.000000563 24 6 -0.000000739 -0.000000069 -0.000000230 25 6 -0.000000688 -0.000000080 -0.000000238 26 6 -0.000001154 0.000000063 -0.000000497 27 6 -0.000001098 0.000000109 -0.000000378 28 6 -0.000000599 -0.000000221 -0.000000093 29 6 -0.000000136 -0.000000376 0.000000146 30 6 -0.000000159 -0.000000333 0.000000039 31 6 -0.000000532 -0.000000222 -0.000000079 32 1 0.000000050 0.000000085 -0.000000031 33 1 0.000001243 -0.000000882 0.000000776 34 1 -0.000000154 0.000000925 -0.000000390 35 1 0.000001579 0.000001636 0.000000079 36 1 0.000000400 -0.000000599 0.000000355 37 1 -0.000001638 0.000000276 -0.000000724 38 1 -0.000001567 0.000000164 -0.000000668 39 1 -0.000001459 0.000000091 -0.000000610 40 1 0.000000303 -0.000000502 0.000000276 41 1 0.000000215 -0.000000390 0.000000204 42 1 0.000000615 -0.000001011 0.000000580 43 1 -0.000000172 -0.000001200 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 49 DE= -1.18D-11 DEPred=-6.75D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00218 0.00261 0.00384 0.00950 Eigenvalues --- 0.01248 0.01516 0.01553 0.01604 0.01825 Eigenvalues --- 0.01870 0.01934 0.01989 0.02056 0.02114 Eigenvalues --- 0.02129 0.02171 0.02176 0.02197 0.02214 Eigenvalues --- 0.02230 0.02236 0.02246 0.02298 0.02417 Eigenvalues --- 0.02460 0.02538 0.02591 0.02607 0.02755 Eigenvalues --- 0.02940 0.03742 0.04252 0.05294 0.05657 Eigenvalues --- 0.05764 0.05891 0.06566 0.06631 0.07502 Eigenvalues --- 0.08270 0.08474 0.09175 0.10195 0.12587 Eigenvalues --- 0.13041 0.14674 0.15795 0.15854 0.15936 Eigenvalues --- 0.15990 0.16001 0.16008 0.16018 0.16116 Eigenvalues --- 0.16655 0.17532 0.20161 0.20369 0.21068 Eigenvalues --- 0.22043 0.22474 0.22882 0.22938 0.23989 Eigenvalues --- 0.24053 0.24298 0.24413 0.24582 0.24990 Eigenvalues --- 0.25251 0.25842 0.26041 0.27193 0.28021 Eigenvalues --- 0.29261 0.29992 0.30887 0.32052 0.32498 Eigenvalues --- 0.33276 0.34219 0.34410 0.35000 0.35126 Eigenvalues --- 0.35289 0.35314 0.35398 0.35451 0.35477 Eigenvalues --- 0.35538 0.35662 0.35764 0.35793 0.35893 Eigenvalues --- 0.36003 0.36245 0.36937 0.40409 0.42409 Eigenvalues --- 0.42759 0.44095 0.44354 0.46045 0.46407 Eigenvalues --- 0.46945 0.48095 0.48414 0.49465 0.50358 Eigenvalues --- 0.50935 0.51588 0.52269 0.52777 0.53758 Eigenvalues --- 0.54744 0.56242 0.57443 0.58790 0.60998 Eigenvalues --- 0.64928 0.67486 1.32235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.56693094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77180 0.22820 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 3.29567 -0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 0.00000 -0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 0.00000 1.87456 A20 1.90592 0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 -0.00000 0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A26 2.03393 0.00000 -0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 0.00000 2.15105 A28 1.94447 -0.00000 -0.00000 0.00000 0.00000 1.94447 A29 2.08121 0.00000 -0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A36 2.08568 0.00000 -0.00000 0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 -0.00000 0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 -0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 -0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 -0.00000 0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 -0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 -0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 0.00000 1.93407 A53 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 -0.00000 0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 0.00000 2.12062 A59 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 0.00000 2.10872 A74 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 A77 3.14192 0.00000 -0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D5 -0.81198 -0.00000 0.00000 0.00001 0.00001 -0.81198 D6 1.73866 -0.00000 0.00000 0.00001 0.00001 1.73867 D7 2.95991 0.00000 0.00000 0.00001 0.00001 2.95991 D8 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 -0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 -0.00000 0.00000 -0.00000 3.13295 D18 -3.13008 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D36 -0.92706 -0.00000 -0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 -0.00000 -0.00000 -0.00000 -0.00000 2.85159 D38 1.54333 -0.00000 -0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 -0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 -0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 -0.00000 0.00000 0.00000 -2.35890 D46 0.21240 -0.00000 -0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 -0.00000 0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 -0.00000 0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 -0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 -0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 -0.00000 0.00000 -0.00000 2.30848 D52 -0.81888 -0.00000 -0.00000 0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 0.00000 0.00000 -0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 -0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 0.00000 -0.00000 -0.26246 D72 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-0.00000 0.00000 0.00127 D91 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D94 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.811889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714830 5.283720 7.309062 2 9 0 -1.130371 7.886359 3.768953 3 9 0 3.826286 9.716504 3.933270 4 8 0 3.137633 5.680846 4.877194 5 1 0 3.380802 5.430045 3.960001 6 7 0 5.335947 7.391604 0.973717 7 7 0 4.510236 5.992795 2.527535 8 7 0 5.002899 7.110375 3.114378 9 7 0 2.012582 7.549075 8.470225 10 7 0 -0.431848 9.366598 15.445772 11 6 0 4.730223 6.212084 1.245460 12 6 0 5.485300 7.930063 2.170492 13 6 0 4.930813 7.266200 4.557768 14 6 0 3.525324 6.992665 5.056349 15 6 0 2.377734 8.046685 4.914713 16 6 0 1.040004 7.523745 4.556928 17 6 0 0.084637 8.353389 4.103980 18 6 0 0.277569 9.784819 4.203542 19 6 0 1.553453 10.216504 4.185645 20 6 0 2.587043 9.398810 4.376372 21 6 0 3.030359 7.621045 6.288095 22 6 0 2.280749 6.932590 7.358753 23 6 0 1.075180 5.487420 8.887486 24 6 0 1.326182 6.745616 9.353968 25 6 0 0.940859 7.293131 10.667804 26 6 0 0.253452 6.519193 11.609385 27 6 0 -0.101768 7.047205 12.837641 28 6 0 0.228695 8.370372 13.146666 29 6 0 0.915401 9.153503 12.215154 30 6 0 1.265571 8.614978 10.988906 31 6 0 -0.136895 8.921822 14.418760 32 1 0 4.443801 5.496630 0.488034 33 1 0 5.924476 8.890451 2.396123 34 1 0 0.834937 6.468763 4.676347 35 1 0 -0.580542 10.403782 4.459131 36 1 0 3.635191 8.426693 6.690387 37 1 0 0.561147 4.674032 9.376896 38 1 0 -0.009787 5.491632 11.387386 39 1 0 -0.634083 6.439709 13.560193 40 1 0 1.171309 10.179047 12.455024 41 1 0 1.797350 9.215176 10.261672 42 1 0 5.269832 8.266228 4.808498 43 1 0 5.592490 6.534092 5.027334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234622 0.000000 3 F 5.958506 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309629 0.981466 0.000000 6 N 7.595541 7.061968 4.055020 4.795457 4.072861 7 N 5.583913 6.078089 4.038551 2.739024 1.908997 8 N 5.634131 6.216721 2.974376 2.937736 2.483905 9 N 2.562965 5.665146 5.345207 4.203081 5.167634 10 N 9.353297 11.790977 12.279733 11.748225 12.726181 11 C 6.835329 6.596801 4.508036 4.001007 3.130696 12 C 6.901049 6.806181 3.008502 4.230456 3.725768 13 C 4.673584 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715686 3.693951 2.418642 2.485167 2.960477 16 C 3.612110 2.337290 3.600071 2.810497 3.196753 17 C 4.727890 1.344100 3.985871 4.130513 4.408103 18 C 5.654190 2.403188 3.559650 5.047413 5.352889 19 C 5.840731 3.578565 2.340825 4.853871 5.128383 20 C 5.127903 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251100 2.401358 3.216102 22 C 1.743991 5.043023 4.676837 2.908479 3.875471 23 C 1.715246 6.067845 7.070926 4.513708 5.440523 24 C 2.543586 6.207120 6.667883 4.945360 5.920056 25 C 3.989726 7.227452 7.717018 6.399722 7.376926 26 C 4.706889 8.078149 9.050453 7.371819 8.335445 27 C 6.080715 9.165332 10.091709 8.702262 9.672435 28 C 6.768577 9.488036 9.982054 9.169495 10.147715 29 C 6.299528 8.782320 8.796581 8.416848 9.385622 30 C 4.984011 7.641934 7.586345 7.033262 8.001469 31 C 8.198321 10.746048 11.237607 10.595656 11.573777 32 H 7.349764 6.895407 5.482547 4.583093 3.631660 33 H 7.407199 7.256978 2.729026 4.921766 4.570602 34 H 3.018232 2.587543 4.477517 2.442040 2.841392 35 H 6.293319 2.667598 4.490993 6.025424 6.378043 36 H 3.734812 5.615810 3.049890 3.327898 4.061972 37 H 2.445127 6.680516 8.106832 5.281976 6.153435 38 H 4.432862 8.064177 9.387697 7.233578 8.164921 39 H 6.777193 9.909969 11.104501 9.497167 10.454780 40 H 7.123241 9.273725 8.937737 9.029050 9.979994 41 H 4.917424 7.245185 6.664577 6.578788 7.519680 42 H 5.271263 6.495195 2.225567 3.351894 3.511740 43 H 4.669685 6.972017 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149761 0.000000 10 N 15.703771 14.236839 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605113 13 C 3.609055 2.433165 1.453565 4.889112 12.317404 14 C 4.483903 2.892178 2.443018 3.775252 11.368151 15 C 4.971077 3.803243 3.318038 3.608687 10.979031 16 C 5.595711 4.301715 4.237494 4.032424 11.141336 17 C 6.188686 5.257710 5.168530 4.840247 11.398666 18 C 6.461148 5.924856 5.537840 5.119904 11.272352 19 C 5.709973 5.415867 4.763856 5.067900 11.465349 20 C 4.812837 4.326409 3.558922 4.528925 11.473725 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245964 7.168663 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983057 8.578334 2.458343 5.386331 26 C 11.819911 10.043770 9.750482 3.742930 4.826511 27 C 13.055268 11.343749 10.981961 4.878183 3.505835 28 C 13.237170 11.694033 11.181566 5.072068 2.591268 29 C 12.207187 10.805688 10.183621 4.219300 3.506762 30 C 10.879734 9.433902 8.845318 2.835124 4.828024 31 C 14.596668 13.098712 12.549417 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129287 7.348260 14.523185 34 H 5.900863 4.283895 4.497034 4.116727 11.224202 35 H 7.498411 7.007418 6.620401 5.564398 11.036491 36 H 6.053453 4.900908 4.048600 2.563376 9.699535 37 H 10.039787 8.015497 8.055064 3.345831 7.735468 38 H 11.858805 9.958852 9.807651 4.102789 5.627077 39 H 13.963049 12.181269 11.888668 5.843227 3.487547 40 H 12.527348 11.279547 10.552037 4.848000 3.489235 41 H 10.105107 8.806837 8.111076 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.953002 12.119058 43 H 4.151258 2.777278 2.083056 5.069461 12.363640 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147447 2.693470 1.564603 0.000000 16 C 5.128741 5.061702 3.899323 2.590035 1.480202 17 C 5.859846 5.751935 4.987317 3.820590 2.451459 18 C 6.429682 5.890151 5.302980 4.367072 2.817369 19 C 5.896773 4.974744 4.499926 3.878085 2.432919 20 C 4.954902 3.927215 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064357 4.790259 4.901980 24 C 8.810224 8.384718 6.022284 4.833920 4.743999 25 C 10.213154 9.657222 7.297465 6.185318 5.977500 26 C 11.293660 10.883726 8.494765 7.339728 7.187798 27 C 12.586669 12.074056 9.691807 8.585294 8.361799 28 C 12.905839 12.177938 9.853846 8.844154 8.514000 29 C 11.980777 11.102974 8.849916 7.920190 7.527277 30 C 10.616613 9.799982 7.524144 6.552375 6.201265 31 C 14.302704 13.513427 11.209902 10.236612 9.869960 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053927 4.431097 34 H 5.197126 5.480929 4.174466 2.767139 2.219657 35 H 7.490143 6.939136 6.342648 5.371269 3.809837 36 H 5.979199 4.909073 2.751989 2.176829 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880974 38 H 11.218085 11.004229 8.614076 7.404873 7.356905 39 H 13.434294 13.015118 10.615782 9.482710 9.295038 40 H 12.411970 11.377172 9.218742 8.392544 7.928348 41 H 9.945471 8.984414 6.793499 5.917841 5.503834 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652117 2.647955 22 C 3.120759 4.175539 4.701415 4.624032 3.882095 23 C 4.785560 5.663645 6.406493 6.685828 6.159128 24 C 4.868159 5.629275 6.071510 6.229790 5.779764 25 C 6.116030 6.703808 6.959537 7.137210 6.835636 26 C 7.166934 7.728123 8.093912 8.394763 8.127382 27 C 8.372631 8.832763 9.065655 9.361691 9.184380 28 C 8.669406 9.043849 9.054420 9.244625 9.139888 29 C 7.830713 8.192771 8.061720 8.124661 8.018795 30 C 6.527788 6.990368 6.955994 6.995151 6.788689 31 C 10.029728 10.332805 10.259981 10.452278 10.416185 32 H 5.678990 6.343379 7.039251 6.656099 5.813238 33 H 5.513168 6.108104 5.996184 4.905777 3.913857 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478786 4.393326 4.393465 3.716288 2.719981 37 H 5.619810 6.447354 7.277648 7.658509 7.171682 38 H 7.203243 7.826019 8.373867 8.754040 8.435869 39 H 9.221523 9.674642 9.978367 10.340777 10.172242 40 H 8.333534 8.617065 8.309100 8.278289 8.238792 41 H 5.998218 6.449282 6.271776 6.162813 5.940884 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611401 9.788185 34 H 2.957256 3.082339 4.330640 4.711487 6.048832 35 H 4.911959 5.352006 6.820730 6.401344 7.109038 36 H 1.084771 2.124516 4.474396 3.905406 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455433 3.724354 4.038079 2.672948 2.143075 42 H 2.760563 4.149338 6.477270 6.206926 7.349720 43 H 3.055405 4.069637 6.033440 6.079958 7.350423 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647948 12.780754 11.405856 33 H 11.075540 12.195838 12.177298 11.026033 9.778405 34 H 6.957564 8.235214 8.702296 8.002995 6.681324 35 H 8.179958 9.038543 8.958956 7.997308 7.017543 36 H 6.266678 7.325065 7.300063 6.200690 4.912007 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629500 9.736901 9.744175 8.637528 7.372461 43 H 8.475197 9.679295 9.902817 8.966674 7.654584 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093392 5.613457 6.080082 0.000000 35 H 10.079049 8.068072 6.990096 4.187498 0.000000 36 H 8.614030 6.907120 4.888416 3.966266 5.163312 37 H 6.629583 9.734657 9.760875 5.038967 7.636616 38 H 4.579474 11.774139 11.296471 6.834208 8.512091 39 H 2.673054 14.055449 13.177910 9.004532 9.927037 40 H 2.673625 13.260583 11.199757 8.624800 8.188638 41 H 4.594424 10.786811 8.888503 6.298006 6.382526 42 H 11.046249 5.198020 2.576386 4.787132 6.238435 43 H 11.257264 4.795942 3.547663 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630403 2.244216 0.000000 39 H 8.328808 4.695334 2.451466 0.000000 40 H 6.509416 6.336588 4.950424 4.296916 0.000000 41 H 4.093097 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880007 10.713755 8.884037 43 H 3.190408 6.906007 8.539467 10.563561 9.380997 41 42 43 41 H 0.000000 42 H 6.534198 0.000000 43 H 6.999257 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140342125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000027 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1761 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1032 316. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001030 0.000000139 -0.000000475 2 9 0.000000589 0.000001982 -0.000000429 3 9 0.000001443 -0.000000208 0.000000550 4 8 -0.000000563 -0.000000120 -0.000000141 5 1 -0.000000495 -0.000000021 -0.000000208 6 7 0.000000818 -0.000000457 0.000000475 7 7 -0.000000184 -0.000000249 0.000000088 8 7 0.000000371 -0.000000648 0.000000390 9 7 -0.000000280 -0.000000224 -0.000000022 10 7 -0.000000455 -0.000000344 -0.000000194 11 6 0.000000254 -0.000000096 0.000000054 12 6 0.000000904 -0.000000662 0.000000518 13 6 0.000000203 -0.000000820 0.000000367 14 6 0.000000073 -0.000000150 0.000000088 15 6 0.000000433 0.000000081 0.000000169 16 6 0.000000315 0.000000863 -0.000000210 17 6 0.000000818 0.000001425 -0.000000170 18 6 0.000001377 0.000001313 0.000000101 19 6 0.000001401 0.000000690 0.000000354 20 6 0.000001195 0.000000283 0.000000381 21 6 0.000000058 -0.000000286 0.000000130 22 6 -0.000000374 -0.000000115 -0.000000060 23 6 -0.000001202 0.000000133 -0.000000443 24 6 -0.000000731 -0.000000002 -0.000000310 25 6 -0.000000686 -0.000000124 -0.000000225 26 6 -0.000001174 0.000000059 -0.000000481 27 6 -0.000001171 -0.000000187 -0.000000540 28 6 -0.000000547 -0.000000214 -0.000000244 29 6 0.000000020 -0.000000311 -0.000000047 30 6 -0.000000114 -0.000000297 0.000000034 31 6 -0.000000622 -0.000000114 0.000000241 32 1 0.000000001 0.000000094 -0.000000016 33 1 0.000001267 -0.000000915 0.000000763 34 1 -0.000000156 0.000000983 -0.000000375 35 1 0.000001619 0.000001599 0.000000063 36 1 0.000000417 -0.000000607 0.000000354 37 1 -0.000001637 0.000000280 -0.000000727 38 1 -0.000001630 0.000000228 -0.000000692 39 1 -0.000001550 0.000000119 -0.000000597 40 1 0.000000359 -0.000000488 0.000000331 41 1 0.000000251 -0.000000431 0.000000260 42 1 0.000000626 -0.000001004 0.000000574 43 1 -0.000000211 -0.000001179 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000067 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 50 DE= -5.00D-12 DEPred=-7.81D-12 R= 6.40D-01 Trust test= 6.40D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00101 0.00180 0.00255 0.00413 0.00967 Eigenvalues --- 0.01241 0.01506 0.01559 0.01603 0.01824 Eigenvalues --- 0.01869 0.01937 0.01990 0.02061 0.02114 Eigenvalues --- 0.02126 0.02171 0.02179 0.02205 0.02216 Eigenvalues --- 0.02232 0.02237 0.02248 0.02301 0.02427 Eigenvalues --- 0.02443 0.02537 0.02589 0.02613 0.02746 Eigenvalues --- 0.03007 0.03717 0.04061 0.05318 0.05662 Eigenvalues --- 0.05769 0.05892 0.06575 0.06644 0.07512 Eigenvalues --- 0.08352 0.08502 0.09210 0.10216 0.12554 Eigenvalues --- 0.13040 0.14625 0.15788 0.15864 0.15916 Eigenvalues --- 0.15992 0.16001 0.16009 0.16017 0.16106 Eigenvalues --- 0.16634 0.17587 0.20172 0.20312 0.21079 Eigenvalues --- 0.22031 0.22479 0.22901 0.22937 0.23993 Eigenvalues --- 0.24057 0.24266 0.24448 0.24597 0.24989 Eigenvalues --- 0.25251 0.25867 0.26042 0.26956 0.27795 Eigenvalues --- 0.29379 0.29963 0.30861 0.32042 0.32534 Eigenvalues --- 0.33288 0.34241 0.34447 0.34984 0.35096 Eigenvalues --- 0.35265 0.35314 0.35375 0.35434 0.35476 Eigenvalues --- 0.35484 0.35645 0.35711 0.35790 0.35855 Eigenvalues --- 0.36001 0.36245 0.36948 0.40487 0.42387 Eigenvalues --- 0.42757 0.44217 0.44657 0.46040 0.46417 Eigenvalues --- 0.46918 0.47879 0.48366 0.49451 0.50094 Eigenvalues --- 0.50940 0.51431 0.52136 0.52809 0.53493 Eigenvalues --- 0.54433 0.56265 0.57071 0.58769 0.60944 Eigenvalues --- 0.64912 0.67554 1.36435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.96772125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18765 0.81235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 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0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 0.00000 -0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 0.00000 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-2.50200 0.00000 0.00000 -0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 -0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 -0.00000 0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 0.00000 -0.26246 D72 2.68276 0.00000 -0.00000 0.00000 0.00000 2.68276 D73 2.75475 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D91 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.303352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714835 5.283721 7.309064 2 9 0 -1.130373 7.886345 3.768949 3 9 0 3.826279 9.716505 3.933266 4 8 0 3.137637 5.680847 4.877198 5 1 0 3.380805 5.430046 3.960004 6 7 0 5.335950 7.391607 0.973718 7 7 0 4.510235 5.992799 2.527536 8 7 0 5.002899 7.110379 3.114379 9 7 0 2.012581 7.549078 8.470225 10 7 0 -0.431844 9.366596 15.445775 11 6 0 4.730223 6.212088 1.245461 12 6 0 5.485303 7.930066 2.170493 13 6 0 4.930813 7.266205 4.557768 14 6 0 3.525324 6.992668 5.056350 15 6 0 2.377731 8.046684 4.914712 16 6 0 1.040003 7.523739 4.556926 17 6 0 0.084633 8.353379 4.103976 18 6 0 0.277561 9.784810 4.203535 19 6 0 1.553444 10.216499 4.185638 20 6 0 2.587036 9.398808 4.376368 21 6 0 3.030357 7.621048 6.288095 22 6 0 2.280749 6.932592 7.358754 23 6 0 1.075184 5.487420 8.887488 24 6 0 1.326183 6.745618 9.353969 25 6 0 0.940860 7.293133 10.667805 26 6 0 0.253432 6.519201 11.609377 27 6 0 -0.101786 7.047213 12.837633 28 6 0 0.228698 8.370371 13.146668 29 6 0 0.915423 9.153497 12.215165 30 6 0 1.265592 8.614972 10.988917 31 6 0 -0.136891 8.921821 14.418762 32 1 0 4.443800 5.496633 0.488035 33 1 0 5.924481 8.890453 2.396123 34 1 0 0.834939 6.468756 4.676347 35 1 0 -0.580552 10.403771 4.459123 36 1 0 3.635186 8.426699 6.690385 37 1 0 0.561156 4.674031 9.376900 38 1 0 -0.009825 5.491646 11.387369 39 1 0 -0.634118 6.439722 13.560178 40 1 0 1.171348 10.179034 12.455042 41 1 0 1.797386 9.215164 10.261689 42 1 0 5.269829 8.266235 4.808498 43 1 0 5.592491 6.534100 5.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234622 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845355 4.930349 4.201402 0.000000 5 H 3.743404 5.140100 4.309628 0.981466 0.000000 6 N 7.595542 7.061969 4.055020 4.795459 4.072863 7 N 5.583911 6.078082 4.038547 2.739024 1.908996 8 N 5.634131 6.216720 2.974375 2.937737 2.483906 9 N 2.562965 5.665148 5.345207 4.203081 5.167633 10 N 9.353297 11.790986 12.279735 11.748224 12.726180 11 C 6.835329 6.596796 4.508032 4.001008 3.130697 12 C 6.901049 6.806184 3.008504 4.230458 3.725770 13 C 4.673584 6.143678 2.759342 2.414721 2.476151 14 C 3.357542 4.912390 2.961618 1.379591 1.914326 15 C 3.715685 3.693951 2.418642 2.485166 2.960476 16 C 3.612110 2.337290 3.600071 2.810497 3.196751 17 C 4.727890 1.344100 3.985871 4.130512 4.408100 18 C 5.654190 2.403188 3.559650 5.047412 5.352887 19 C 5.840730 3.578564 2.340825 4.853871 5.128381 20 C 5.127903 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043025 4.676836 2.908478 3.875470 23 C 1.715246 6.067847 7.070926 4.513707 5.440522 24 C 2.543586 6.207123 6.667883 4.945359 5.920055 25 C 3.989726 7.227456 7.717019 6.399721 7.376925 26 C 4.706889 8.078138 9.050451 7.371819 8.335444 27 C 6.080715 9.165324 10.091708 8.702261 9.672434 28 C 6.768577 9.488044 9.982056 9.169493 10.147713 29 C 6.299528 8.782341 8.796585 8.416846 9.385621 30 C 4.984011 7.641955 7.586349 7.033260 8.001468 31 C 8.198321 10.746057 11.237609 10.595655 11.573776 32 H 7.349763 6.895398 5.482542 4.583093 3.631661 33 H 7.407200 7.256986 2.729033 4.921768 4.570604 34 H 3.018232 2.587543 4.477517 2.442040 2.841390 35 H 6.293320 2.667598 4.490993 6.025424 6.378041 36 H 3.734812 5.615810 3.049889 3.327898 4.061972 37 H 2.445127 6.680520 8.106832 5.281975 6.153434 38 H 4.432861 8.064151 9.387693 7.233578 8.164920 39 H 6.777193 9.909952 11.104498 9.497167 10.454779 40 H 7.123241 9.273756 8.937743 9.029048 9.979993 41 H 4.917424 7.245220 6.664584 6.578786 7.519679 42 H 5.271262 6.495196 2.225568 3.351894 3.511740 43 H 4.669684 6.972016 3.800553 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149761 0.000000 10 N 15.703771 14.236837 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605114 13 C 3.609055 2.433165 1.453565 4.889112 12.317402 14 C 4.483904 2.892177 2.443018 3.775252 11.368151 15 C 4.971078 3.803239 3.318038 3.608687 10.979033 16 C 5.595712 4.301710 4.237493 4.032426 11.141341 17 C 6.188687 5.257704 5.168529 4.840249 11.398673 18 C 6.461148 5.924850 5.537839 5.119906 11.272360 19 C 5.709973 5.415861 4.763855 5.067902 11.465355 20 C 4.812838 4.326404 3.558921 4.528926 11.473728 21 C 5.797499 4.356953 3.771496 2.408888 9.944691 22 C 7.093210 5.403192 5.045436 1.298976 8.870312 23 C 9.187372 7.245962 7.168663 2.302879 7.767256 24 C 9.312579 7.570014 7.251467 1.377567 6.860779 25 C 10.644333 8.983055 8.578334 2.458343 5.386331 26 C 11.819912 10.043769 9.750483 3.742930 4.826511 27 C 13.055269 11.343749 10.981962 4.878183 3.505835 28 C 13.237171 11.694032 11.181566 5.072068 2.591268 29 C 12.207188 10.805686 10.183619 4.219300 3.506762 30 C 10.879735 9.433899 8.845316 2.835124 4.828024 31 C 14.596669 13.098710 12.549416 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129288 7.348263 14.523188 34 H 5.900865 4.283891 4.497034 4.116728 11.224206 35 H 7.498412 7.007411 6.620400 5.564401 11.036501 36 H 6.053453 4.900907 4.048600 2.563376 9.699535 37 H 10.039788 8.015495 8.055064 3.345832 7.735468 38 H 11.858806 9.958853 9.807654 4.102789 5.627077 39 H 13.963050 12.181268 11.888670 5.843227 3.487547 40 H 12.527348 11.279544 10.552034 4.848000 3.489235 41 H 10.105108 8.806833 8.111072 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.953003 12.119057 43 H 4.151258 2.777280 2.083056 5.069461 12.363637 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612257 1.516181 0.000000 15 C 4.728992 4.147450 2.693470 1.564603 0.000000 16 C 5.128738 5.061705 3.899323 2.590035 1.480202 17 C 5.859841 5.751938 4.987317 3.820590 2.451459 18 C 6.429677 5.890154 5.302980 4.367072 2.817369 19 C 5.896769 4.974747 4.499926 3.878084 2.432919 20 C 4.954898 3.927218 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398434 6.064356 4.790258 4.901980 24 C 8.810224 8.384719 6.022284 4.833920 4.743999 25 C 10.213153 9.657223 7.297465 6.185318 5.977501 26 C 11.293659 10.883729 8.494768 7.339728 7.187795 27 C 12.586668 12.074058 9.691809 8.585294 8.361796 28 C 12.905838 12.177939 9.853845 8.844154 8.514002 29 C 11.980776 11.102974 8.849912 7.920189 7.527284 30 C 10.616612 9.799982 7.524140 6.552374 6.201271 31 C 14.302704 13.513428 11.209901 10.236612 9.869963 32 H 1.080558 3.136397 4.464448 4.893998 5.510614 33 H 3.150224 1.079875 2.880671 4.053930 4.431102 34 H 5.197124 5.480932 4.174466 2.767139 2.219658 35 H 7.490138 6.939139 6.342649 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315648 7.002664 5.729706 5.880975 38 H 11.218084 11.004233 8.614082 7.404874 7.356897 39 H 13.434293 13.015121 10.615786 9.482711 9.295034 40 H 12.411969 11.377171 9.218735 8.392543 7.928358 41 H 9.945471 8.984413 6.793491 5.917839 5.503846 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652117 2.647955 22 C 3.120760 4.175540 4.701416 4.624033 3.882095 23 C 4.785561 5.663647 6.406495 6.685829 6.159128 24 C 4.868161 5.629277 6.071513 6.229792 5.779765 25 C 6.116032 6.703812 6.959541 7.137213 6.835638 26 C 7.166928 7.728114 8.093904 8.394757 8.127378 27 C 8.372626 8.832757 9.065649 9.361687 9.184377 28 C 8.669410 9.043855 9.054427 9.244630 9.139891 29 C 7.830725 8.192789 8.061739 8.124675 8.018804 30 C 6.527801 6.990386 6.956014 6.995166 6.788698 31 C 10.029732 10.332812 10.259989 10.452284 10.416188 32 H 5.678984 6.343371 7.039243 6.656092 5.813232 33 H 5.513175 6.108112 5.996192 4.905785 3.913864 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619811 6.447356 7.277650 7.658511 7.171683 38 H 7.203228 7.825998 8.373847 8.754026 8.435861 39 H 9.221514 9.674629 9.978353 10.340767 10.172237 40 H 8.333551 8.617091 8.309129 8.278311 8.238805 41 H 5.998239 6.449312 6.271810 6.162838 5.940899 42 H 4.301862 5.233565 5.253075 4.242995 2.943950 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344899 9.049777 9.480732 10.914472 33 H 5.013460 6.460472 8.788295 8.611404 9.788188 34 H 2.957256 3.082340 4.330641 4.711488 6.048833 35 H 4.911960 5.352008 6.820732 6.401347 7.109043 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149338 6.477270 6.206926 7.349720 43 H 3.055406 4.069637 6.033438 6.079957 7.350422 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647946 12.780754 11.405856 33 H 11.075544 12.195842 12.177300 11.026035 9.778406 34 H 6.957557 8.235209 8.702299 8.003005 6.681335 35 H 8.179948 9.038536 8.958964 7.997332 7.017567 36 H 6.266680 7.325066 7.300063 6.200688 4.912004 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629503 9.736904 9.744175 8.637524 7.372456 43 H 8.475202 9.679299 9.902815 8.966666 7.654576 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464214 4.165480 0.000000 34 H 10.093396 5.613453 6.080088 0.000000 35 H 10.079058 8.068064 6.990104 4.187498 0.000000 36 H 8.614030 6.907119 4.888418 3.966267 5.163312 37 H 6.629583 9.734656 9.760877 5.038968 7.636619 38 H 4.579474 11.774136 11.296476 6.834193 8.512067 39 H 2.673054 14.055447 13.177914 9.004523 9.927021 40 H 2.673625 13.260584 11.199758 8.624815 8.188674 41 H 4.594424 10.786811 8.888503 6.298025 6.382566 42 H 11.046249 5.198020 2.576386 4.787133 6.238436 43 H 11.257261 4.795944 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630407 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509412 6.336589 4.950424 4.296916 0.000000 41 H 4.093091 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479695 8.880014 10.713760 8.884031 43 H 3.190409 6.906005 8.539478 10.563568 9.380985 41 42 43 41 H 0.000000 42 H 6.534189 0.000000 43 H 6.999242 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139783101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000017 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2508 1739. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001075 0.000000097 -0.000000448 2 9 0.000000600 0.000001984 -0.000000429 3 9 0.000001351 -0.000000236 0.000000597 4 8 -0.000000509 -0.000000125 -0.000000257 5 1 -0.000000520 -0.000000022 -0.000000136 6 7 0.000000789 -0.000000371 0.000000416 7 7 -0.000000027 -0.000000262 0.000000072 8 7 0.000000348 -0.000000607 0.000000378 9 7 -0.000000229 -0.000000192 0.000000014 10 7 -0.000000500 -0.000000260 0.000000015 11 6 0.000000229 -0.000000203 0.000000139 12 6 0.000000824 -0.000000664 0.000000560 13 6 0.000000215 -0.000000800 0.000000316 14 6 -0.000000025 -0.000000224 0.000000107 15 6 0.000000519 0.000000214 0.000000126 16 6 0.000000328 0.000000893 -0.000000168 17 6 0.000000720 0.000001318 -0.000000201 18 6 0.000001352 0.000001348 0.000000089 19 6 0.000001562 0.000000734 0.000000358 20 6 0.000001211 0.000000228 0.000000368 21 6 0.000000125 -0.000000255 0.000000127 22 6 -0.000000394 -0.000000131 -0.000000101 23 6 -0.000001192 0.000000162 -0.000000528 24 6 -0.000000754 -0.000000048 -0.000000266 25 6 -0.000000675 -0.000000099 -0.000000235 26 6 -0.000001151 0.000000035 -0.000000482 27 6 -0.000001120 -0.000000040 -0.000000410 28 6 -0.000000573 -0.000000205 -0.000000162 29 6 -0.000000082 -0.000000312 0.000000067 30 6 -0.000000162 -0.000000315 0.000000023 31 6 -0.000000517 -0.000000292 -0.000000173 32 1 0.000000032 0.000000076 -0.000000018 33 1 0.000001226 -0.000000885 0.000000786 34 1 -0.000000156 0.000000967 -0.000000387 35 1 0.000001594 0.000001601 0.000000073 36 1 0.000000409 -0.000000614 0.000000369 37 1 -0.000001646 0.000000295 -0.000000731 38 1 -0.000001582 0.000000212 -0.000000676 39 1 -0.000001487 0.000000109 -0.000000606 40 1 0.000000319 -0.000000509 0.000000295 41 1 0.000000217 -0.000000409 0.000000219 42 1 0.000000600 -0.000001008 0.000000576 43 1 -0.000000192 -0.000001186 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000016 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 51 DE= -2.05D-11 DEPred=-2.30D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00225 0.00280 0.00373 0.00936 Eigenvalues --- 0.01249 0.01507 0.01550 0.01601 0.01824 Eigenvalues --- 0.01869 0.01936 0.01985 0.02056 0.02116 Eigenvalues --- 0.02128 0.02171 0.02176 0.02193 0.02213 Eigenvalues --- 0.02228 0.02235 0.02247 0.02305 0.02420 Eigenvalues --- 0.02445 0.02536 0.02588 0.02610 0.02755 Eigenvalues --- 0.02933 0.03718 0.04163 0.05323 0.05658 Eigenvalues --- 0.05766 0.05893 0.06583 0.06652 0.07511 Eigenvalues --- 0.08227 0.08490 0.09200 0.10265 0.12720 Eigenvalues --- 0.13058 0.14623 0.15786 0.15859 0.15930 Eigenvalues --- 0.15990 0.16001 0.16006 0.16016 0.16101 Eigenvalues --- 0.16618 0.17568 0.20199 0.20355 0.21096 Eigenvalues --- 0.22039 0.22469 0.22904 0.22957 0.23994 Eigenvalues --- 0.24060 0.24294 0.24415 0.24595 0.24989 Eigenvalues --- 0.25257 0.25853 0.26059 0.27035 0.27892 Eigenvalues --- 0.29317 0.29985 0.30811 0.32005 0.32475 Eigenvalues --- 0.33289 0.34225 0.34427 0.34993 0.35115 Eigenvalues --- 0.35286 0.35314 0.35382 0.35449 0.35477 Eigenvalues --- 0.35510 0.35657 0.35723 0.35788 0.35876 Eigenvalues --- 0.36002 0.36256 0.36918 0.40457 0.42374 Eigenvalues --- 0.42758 0.44140 0.44672 0.46046 0.46446 Eigenvalues --- 0.46941 0.48000 0.48419 0.49339 0.50081 Eigenvalues --- 0.50923 0.51512 0.52202 0.52812 0.53609 Eigenvalues --- 0.54498 0.56295 0.57170 0.58795 0.60956 Eigenvalues --- 0.64908 0.67551 1.34688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.53092554D-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= 9.16344580D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81198 D6 1.73867 -0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95991 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 -0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00000 -0.00000 -3.02865 D22 1.18403 -0.00000 0.00000 -0.00000 -0.00000 1.18403 D23 2.24968 -0.00000 0.00000 -0.00000 -0.00000 2.24967 D24 0.09447 -0.00000 0.00000 -0.00000 -0.00000 0.09447 D25 -1.97603 -0.00000 0.00000 -0.00000 -0.00000 -1.97604 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14689 -0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 -0.00000 0.00000 -0.00000 -0.00000 -1.35765 D32 -2.66591 -0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 -0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 -0.00000 0.00000 -0.00000 -0.00000 2.85159 D38 1.54332 0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 -0.00000 -0.00000 -0.10104 D76 3.01427 -0.00000 0.00000 -0.00000 -0.00000 3.01426 D77 1.23578 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0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000005 0.000004 NO Predicted change in Energy=-5.577741D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714829 5.283723 7.309062 2 9 0 -1.130373 7.886342 3.768946 3 9 0 3.826276 9.716506 3.933264 4 8 0 3.137638 5.680847 4.877198 5 1 0 3.380809 5.430046 3.960005 6 7 0 5.335950 7.391606 0.973719 7 7 0 4.510243 5.992797 2.527539 8 7 0 5.002901 7.110380 3.114380 9 7 0 2.012580 7.549078 8.470225 10 7 0 -0.431835 9.366594 15.445778 11 6 0 4.730230 6.212084 1.245463 12 6 0 5.485300 7.930068 2.170493 13 6 0 4.930812 7.266208 4.557770 14 6 0 3.525324 6.992669 5.056350 15 6 0 2.377730 8.046684 4.914710 16 6 0 1.040003 7.523738 4.556924 17 6 0 0.084632 8.353377 4.103974 18 6 0 0.277558 9.784808 4.203533 19 6 0 1.553441 10.216498 4.185637 20 6 0 2.587034 9.398809 4.376366 21 6 0 3.030355 7.621049 6.288094 22 6 0 2.280747 6.932593 7.358753 23 6 0 1.075180 5.487422 8.887486 24 6 0 1.326181 6.745619 9.353968 25 6 0 0.940859 7.293133 10.667805 26 6 0 0.253428 6.519203 11.609375 27 6 0 -0.101789 7.047214 12.837633 28 6 0 0.228701 8.370370 13.146670 29 6 0 0.915430 9.153494 12.215168 30 6 0 1.265597 8.614970 10.988919 31 6 0 -0.136886 8.921819 14.418765 32 1 0 4.443811 5.496627 0.488039 33 1 0 5.924473 8.890457 2.396122 34 1 0 0.834940 6.468755 4.676344 35 1 0 -0.580555 10.403768 4.459122 36 1 0 3.635183 8.426700 6.690385 37 1 0 0.561150 4.674033 9.376898 38 1 0 -0.009834 5.491650 11.387366 39 1 0 -0.634124 6.439724 13.560176 40 1 0 1.171359 10.179030 12.455047 41 1 0 1.797394 9.215162 10.261693 42 1 0 5.269827 8.266238 4.808498 43 1 0 5.592492 6.534104 5.027338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309628 0.981466 0.000000 6 N 7.595541 7.061968 4.055019 4.795457 4.072861 7 N 5.583912 6.078088 4.038550 2.739024 1.908996 8 N 5.634132 6.216721 2.974376 2.937736 2.483905 9 N 2.562965 5.665151 5.345209 4.203081 5.167633 10 N 9.353297 11.790994 12.279737 11.748224 12.726180 11 C 6.835329 6.596800 4.508035 4.001007 3.130696 12 C 6.901049 6.806181 3.008502 4.230456 3.725767 13 C 4.673585 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960477 16 C 3.612107 2.337290 3.600070 2.810497 3.196753 17 C 4.727886 1.344100 3.985871 4.130513 4.408103 18 C 5.654186 2.403188 3.559650 5.047413 5.352889 19 C 5.840727 3.578564 2.340825 4.853871 5.128382 20 C 5.127901 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043024 4.676837 2.908478 3.875471 23 C 1.715246 6.067844 7.070927 4.513708 5.440523 24 C 2.543586 6.207123 6.667884 4.945360 5.920056 25 C 3.989726 7.227459 7.717021 6.399721 7.376925 26 C 4.706889 8.078138 9.050452 7.371819 8.335445 27 C 6.080715 9.165326 10.091709 8.702262 9.672434 28 C 6.768577 9.488049 9.982058 9.169494 10.147714 29 C 6.299528 8.782350 8.796587 8.416846 9.385621 30 C 4.984011 7.641962 7.586351 7.033260 8.001468 31 C 8.198321 10.746064 11.237611 10.595655 11.573777 32 H 7.349763 6.895405 5.482546 4.583093 3.631660 33 H 7.407199 7.256979 2.729027 4.921766 4.570601 34 H 3.018229 2.587543 4.477516 2.442040 2.841392 35 H 6.293315 2.667598 4.490993 6.025424 6.378043 36 H 3.734812 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680517 8.106833 5.281976 6.153435 38 H 4.432862 8.064148 9.387693 7.233579 8.164921 39 H 6.777193 9.909952 11.104499 9.497167 10.454779 40 H 7.123241 9.273767 8.937746 9.029048 9.979993 41 H 4.917424 7.245229 6.664587 6.578786 7.519679 42 H 5.271264 6.495195 2.225568 3.351894 3.511739 43 H 4.669687 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236838 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605112 13 C 3.609055 2.433165 1.453565 4.889111 12.317400 14 C 4.483903 2.892178 2.443018 3.775252 11.368151 15 C 4.971077 3.803242 3.318038 3.608689 10.979035 16 C 5.595710 4.301714 4.237494 4.032428 11.141346 17 C 6.188686 5.257710 5.168530 4.840251 11.398679 18 C 6.461148 5.924857 5.537841 5.119907 11.272365 19 C 5.709974 5.415867 4.763857 5.067902 11.465359 20 C 4.812838 4.326409 3.558922 4.528927 11.473731 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870313 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578333 2.458343 5.386331 26 C 11.819911 10.043770 9.750483 3.742930 4.826511 27 C 13.055269 11.343750 10.981962 4.878183 3.505835 28 C 13.237171 11.694032 11.181565 5.072068 2.591268 29 C 12.207187 10.805686 10.183618 4.219299 3.506762 30 C 10.879734 9.433900 8.845315 2.835124 4.828024 31 C 14.596668 13.098711 12.549416 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201313 33 H 2.148521 3.227035 2.129288 7.348261 14.523185 34 H 5.900862 4.283894 4.497033 4.116731 11.224211 35 H 7.498412 7.007418 6.620402 5.564401 11.036506 36 H 6.053453 4.900909 4.048600 2.563375 9.699533 37 H 10.039787 8.015497 8.055064 3.345831 7.735468 38 H 11.858805 9.958854 9.807654 4.102789 5.627077 39 H 13.963049 12.181269 11.888670 5.843227 3.487547 40 H 12.527348 11.279544 10.552032 4.848000 3.489235 41 H 10.105107 8.806834 8.111070 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119055 43 H 4.151259 2.777278 2.083056 5.069459 12.363633 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128740 5.061702 3.899323 2.590035 1.480202 17 C 5.859846 5.751935 4.987317 3.820590 2.451459 18 C 6.429682 5.890152 5.302980 4.367072 2.817369 19 C 5.896773 4.974745 4.499926 3.878084 2.432918 20 C 4.954902 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064357 4.790259 4.901980 24 C 8.810224 8.384718 6.022284 4.833920 4.744000 25 C 10.213154 9.657222 7.297464 6.185318 5.977502 26 C 11.293660 10.883728 8.494768 7.339729 7.187795 27 C 12.586669 12.074057 9.691809 8.585294 8.361797 28 C 12.905839 12.177937 9.853843 8.844154 8.514003 29 C 11.980777 11.102972 8.849910 7.920189 7.527286 30 C 10.616613 9.799980 7.524137 6.552374 6.201274 31 C 14.302704 13.513427 11.209899 10.236611 9.869965 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197124 5.480928 4.174466 2.767139 2.219658 35 H 7.490144 6.939137 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880974 38 H 11.218084 11.004232 8.614083 7.404874 7.356897 39 H 13.434294 13.015120 10.615786 9.482711 9.295034 40 H 12.411970 11.377169 9.218732 8.392543 7.928361 41 H 9.945471 8.984411 6.793488 5.917838 5.503849 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652116 2.647955 22 C 3.120760 4.175540 4.701415 4.624032 3.882095 23 C 4.785560 5.663645 6.406492 6.685827 6.159128 24 C 4.868162 5.629278 6.071512 6.229791 5.779765 25 C 6.116034 6.703814 6.959542 7.137214 6.835639 26 C 7.166928 7.728114 8.093903 8.394755 8.127378 27 C 8.372628 8.832758 9.065649 9.361687 9.184378 28 C 8.669414 9.043860 9.054431 9.244633 9.139893 29 C 7.830730 8.192795 8.061745 8.124679 8.018807 30 C 6.527805 6.990392 6.956019 6.995169 6.788700 31 C 10.029736 10.332817 10.259994 10.452287 10.416191 32 H 5.678988 6.343378 7.039251 6.656099 5.813237 33 H 5.513169 6.108105 5.996185 4.905779 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619810 6.447353 7.277647 7.658508 7.171682 38 H 7.203227 7.825995 8.373843 8.754023 8.435860 39 H 9.221515 9.674629 9.978352 10.340766 10.172237 40 H 8.333558 8.617100 8.309138 8.278317 8.238809 41 H 5.998245 6.449320 6.271817 6.162844 5.940903 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480733 10.914474 33 H 5.013458 6.460470 8.788293 8.611402 9.788186 34 H 2.957257 3.082341 4.330641 4.711490 6.048837 35 H 4.911959 5.352006 6.820728 6.401345 7.109044 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149339 6.477271 6.206926 7.349719 43 H 3.055405 4.069637 6.033440 6.079956 7.350420 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647948 12.780755 11.405857 33 H 11.075542 12.195840 12.177298 11.026031 9.778403 34 H 6.957559 8.235212 8.702304 8.003011 6.681341 35 H 8.179945 9.038535 8.958967 7.997338 7.017573 36 H 6.266680 7.325066 7.300061 6.200686 4.912003 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629504 9.736903 9.744173 8.637521 7.372454 43 H 8.475201 9.679298 9.902811 8.966661 7.654571 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093401 5.613455 6.080082 0.000000 35 H 10.079063 8.068072 6.990098 4.187498 0.000000 36 H 8.614029 6.907120 4.888416 3.966267 5.163311 37 H 6.629583 9.734656 9.760876 5.038968 7.636614 38 H 4.579474 11.774137 11.296475 6.834193 8.512062 39 H 2.673054 14.055448 13.177912 9.004525 9.927019 40 H 2.673625 13.260585 11.199754 8.624822 8.188684 41 H 4.594424 10.786813 8.888499 6.298031 6.382575 42 H 11.046247 5.198020 2.576386 4.787132 6.238435 43 H 11.257257 4.795942 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630407 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509410 6.336589 4.950424 4.296916 0.000000 41 H 4.093089 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880015 10.713760 8.884027 43 H 3.190408 6.906007 8.539480 10.563568 9.380979 41 42 43 41 H 0.000000 42 H 6.534186 0.000000 43 H 6.999236 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138943432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3405 2659. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 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 -0.000001054 0.000000133 -0.000000438 2 9 0.000000566 0.000001969 -0.000000440 3 9 0.000001269 -0.000000246 0.000000649 4 8 -0.000000521 -0.000000101 -0.000000217 5 1 -0.000000530 -0.000000044 -0.000000165 6 7 0.000000812 -0.000000412 0.000000376 7 7 -0.000000100 -0.000000212 0.000000095 8 7 0.000000343 -0.000000638 0.000000325 9 7 -0.000000285 -0.000000153 -0.000000020 10 7 -0.000000498 -0.000000295 -0.000000080 11 6 0.000000205 -0.000000175 0.000000138 12 6 0.000000885 -0.000000672 0.000000644 13 6 0.000000210 -0.000000796 0.000000352 14 6 -0.000000005 -0.000000252 0.000000118 15 6 0.000000475 0.000000281 0.000000080 16 6 0.000000375 0.000000877 -0.000000148 17 6 0.000000750 0.000001374 -0.000000171 18 6 0.000001330 0.000001258 0.000000101 19 6 0.000001595 0.000000800 0.000000352 20 6 0.000001286 0.000000176 0.000000319 21 6 0.000000135 -0.000000274 0.000000129 22 6 -0.000000346 -0.000000168 -0.000000132 23 6 -0.000001195 0.000000142 -0.000000513 24 6 -0.000000735 -0.000000074 -0.000000249 25 6 -0.000000679 -0.000000095 -0.000000223 26 6 -0.000001138 0.000000042 -0.000000461 27 6 -0.000001104 -0.000000036 -0.000000426 28 6 -0.000000580 -0.000000211 -0.000000171 29 6 -0.000000107 -0.000000325 0.000000063 30 6 -0.000000162 -0.000000306 0.000000030 31 6 -0.000000518 -0.000000256 -0.000000093 32 1 0.000000014 0.000000094 -0.000000021 33 1 0.000001255 -0.000000888 0.000000769 34 1 -0.000000169 0.000000973 -0.000000383 35 1 0.000001584 0.000001627 0.000000060 36 1 0.000000390 -0.000000608 0.000000361 37 1 -0.000001636 0.000000289 -0.000000731 38 1 -0.000001567 0.000000196 -0.000000667 39 1 -0.000001477 0.000000103 -0.000000599 40 1 0.000000301 -0.000000494 0.000000287 41 1 0.000000208 -0.000000399 0.000000218 42 1 0.000000607 -0.000001022 0.000000566 43 1 -0.000000188 -0.000001182 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000036 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 52 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00043 0.00210 0.00248 0.00438 0.00945 Eigenvalues --- 0.01225 0.01527 0.01554 0.01606 0.01824 Eigenvalues --- 0.01872 0.01936 0.01991 0.02053 0.02115 Eigenvalues --- 0.02128 0.02171 0.02175 0.02192 0.02214 Eigenvalues --- 0.02226 0.02235 0.02244 0.02298 0.02422 Eigenvalues --- 0.02458 0.02538 0.02593 0.02611 0.02755 Eigenvalues --- 0.02945 0.03727 0.04356 0.05302 0.05660 Eigenvalues --- 0.05767 0.05895 0.06584 0.06659 0.07507 Eigenvalues --- 0.08239 0.08488 0.09191 0.10217 0.12638 Eigenvalues --- 0.13164 0.14609 0.15818 0.15860 0.15954 Eigenvalues --- 0.15995 0.16001 0.16009 0.16022 0.16115 Eigenvalues --- 0.16623 0.17594 0.20259 0.20371 0.21105 Eigenvalues --- 0.22051 0.22584 0.22917 0.22986 0.24007 Eigenvalues --- 0.24064 0.24290 0.24452 0.24602 0.24989 Eigenvalues --- 0.25293 0.25848 0.26101 0.27305 0.28117 Eigenvalues --- 0.29298 0.29986 0.31172 0.32073 0.32518 Eigenvalues --- 0.33284 0.34240 0.34450 0.35002 0.35120 Eigenvalues --- 0.35284 0.35323 0.35388 0.35453 0.35478 Eigenvalues --- 0.35540 0.35672 0.35759 0.35805 0.35922 Eigenvalues --- 0.36008 0.36266 0.36926 0.40436 0.42401 Eigenvalues --- 0.42759 0.44346 0.44723 0.46047 0.46496 Eigenvalues --- 0.46939 0.48001 0.48396 0.49393 0.50512 Eigenvalues --- 0.51067 0.51731 0.52384 0.52825 0.53768 Eigenvalues --- 0.54940 0.56295 0.57390 0.58839 0.61240 Eigenvalues --- 0.64915 0.67565 1.34206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.46153556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04698 0.95302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 0.00000 2.51647 R32 2.79155 0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 -0.00000 0.00000 -0.00000 1.86995 A3 1.79667 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-0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D94 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 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 0.000003 0.000004 YES Predicted change in Energy=-2.484591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714830 5.283723 7.309062 2 9 0 -1.130373 7.886344 3.768946 3 9 0 3.826278 9.716506 3.933265 4 8 0 3.137637 5.680847 4.877198 5 1 0 3.380807 5.430046 3.960005 6 7 0 5.335950 7.391606 0.973719 7 7 0 4.510240 5.992797 2.527538 8 7 0 5.002900 7.110379 3.114380 9 7 0 2.012580 7.549078 8.470225 10 7 0 -0.431838 9.366595 15.445778 11 6 0 4.730227 6.212085 1.245463 12 6 0 5.485301 7.930066 2.170493 13 6 0 4.930812 7.266207 4.557769 14 6 0 3.525324 6.992669 5.056350 15 6 0 2.377730 8.046684 4.914711 16 6 0 1.040003 7.523739 4.556924 17 6 0 0.084633 8.353378 4.103974 18 6 0 0.277560 9.784810 4.203533 19 6 0 1.553443 10.216499 4.185637 20 6 0 2.587036 9.398809 4.376367 21 6 0 3.030355 7.621049 6.288095 22 6 0 2.280747 6.932593 7.358753 23 6 0 1.075180 5.487422 8.887486 24 6 0 1.326181 6.745618 9.353968 25 6 0 0.940859 7.293133 10.667805 26 6 0 0.253432 6.519201 11.609377 27 6 0 -0.101785 7.047212 12.837634 28 6 0 0.228700 8.370371 13.146669 29 6 0 0.915425 9.153496 12.215166 30 6 0 1.265593 8.614972 10.988917 31 6 0 -0.136887 8.921820 14.418764 32 1 0 4.443807 5.496629 0.488038 33 1 0 5.924475 8.890455 2.396123 34 1 0 0.834939 6.468756 4.676344 35 1 0 -0.580553 10.403770 4.459121 36 1 0 3.635184 8.426699 6.690386 37 1 0 0.561150 4.674033 9.376898 38 1 0 -0.009826 5.491647 11.387369 39 1 0 -0.634116 6.439721 13.560179 40 1 0 1.171350 10.179033 12.455044 41 1 0 1.797386 9.215164 10.261690 42 1 0 5.269828 8.266236 4.808498 43 1 0 5.592491 6.534101 5.027338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234619 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845356 4.930350 4.201402 0.000000 5 H 3.743404 5.140102 4.309628 0.981466 0.000000 6 N 7.595541 7.061967 4.055019 4.795458 4.072861 7 N 5.583912 6.078086 4.038549 2.739024 1.908996 8 N 5.634131 6.216721 2.974375 2.937736 2.483905 9 N 2.562965 5.665151 5.345208 4.203081 5.167633 10 N 9.353297 11.790992 12.279737 11.748224 12.726180 11 C 6.835328 6.596798 4.508034 4.001007 3.130696 12 C 6.901049 6.806181 3.008502 4.230456 3.725768 13 C 4.673585 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960477 16 C 3.612108 2.337290 3.600070 2.810497 3.196752 17 C 4.727887 1.344100 3.985871 4.130512 4.408102 18 C 5.654187 2.403188 3.559650 5.047413 5.352888 19 C 5.840728 3.578564 2.340825 4.853871 5.128382 20 C 5.127902 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043025 4.676837 2.908478 3.875470 23 C 1.715246 6.067845 7.070926 4.513708 5.440523 24 C 2.543586 6.207124 6.667884 4.945360 5.920056 25 C 3.989726 7.227459 7.717020 6.399721 7.376925 26 C 4.706889 8.078141 9.050452 7.371819 8.335444 27 C 6.080715 9.165329 10.091709 8.702262 9.672434 28 C 6.768577 9.488049 9.982057 9.169494 10.147714 29 C 6.299528 8.782346 8.796586 8.416846 9.385621 30 C 4.984011 7.641959 7.586350 7.033260 8.001468 31 C 8.198321 10.746063 11.237611 10.595655 11.573777 32 H 7.349763 6.895403 5.482545 4.583093 3.631660 33 H 7.407199 7.256980 2.729028 4.921766 4.570602 34 H 3.018230 2.587543 4.477516 2.442040 2.841391 35 H 6.293316 2.667598 4.490993 6.025424 6.378042 36 H 3.734812 5.615810 3.049890 3.327898 4.061972 37 H 2.445127 6.680518 8.106832 5.281975 6.153434 38 H 4.432861 8.064154 9.387694 7.233578 8.164921 39 H 6.777193 9.909957 11.104499 9.497167 10.454779 40 H 7.123241 9.273761 8.937745 9.029048 9.979993 41 H 4.917424 7.245223 6.664586 6.578786 7.519679 42 H 5.271264 6.495195 2.225568 3.351894 3.511740 43 H 4.669686 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236838 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605113 13 C 3.609055 2.433165 1.453565 4.889111 12.317401 14 C 4.483903 2.892178 2.443018 3.775252 11.368151 15 C 4.971077 3.803241 3.318038 3.608688 10.979035 16 C 5.595710 4.301713 4.237494 4.032428 11.141345 17 C 6.188685 5.257708 5.168529 4.840251 11.398678 18 C 6.461147 5.924855 5.537840 5.119908 11.272365 19 C 5.709973 5.415865 4.763856 5.067903 11.465358 20 C 4.812837 4.326407 3.558922 4.528927 11.473730 21 C 5.797499 4.356954 3.771496 2.408888 9.944691 22 C 7.093209 5.403193 5.045437 1.298976 8.870313 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312578 7.570014 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578333 2.458343 5.386331 26 C 11.819911 10.043770 9.750483 3.742930 4.826511 27 C 13.055269 11.343749 10.981961 4.878183 3.505835 28 C 13.237171 11.694032 11.181565 5.072068 2.591268 29 C 12.207187 10.805686 10.183619 4.219299 3.506762 30 C 10.879734 9.433900 8.845315 2.835124 4.828024 31 C 14.596668 13.098711 12.549416 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523185 34 H 5.900862 4.283893 4.497033 4.116730 11.224210 35 H 7.498411 7.007416 6.620401 5.564402 11.036506 36 H 6.053453 4.900908 4.048600 2.563375 9.699534 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858805 9.958853 9.807654 4.102789 5.627077 39 H 13.963049 12.181269 11.888669 5.843227 3.487547 40 H 12.527348 11.279544 10.552034 4.848000 3.489235 41 H 10.105107 8.806834 8.111071 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119055 43 H 4.151259 2.777278 2.083056 5.069459 12.363634 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128739 5.061702 3.899323 2.590035 1.480202 17 C 5.859844 5.751935 4.987317 3.820590 2.451459 18 C 6.429680 5.890152 5.302980 4.367072 2.817369 19 C 5.896772 4.974745 4.499926 3.878084 2.432919 20 C 4.954901 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064357 4.790259 4.901980 24 C 8.810224 8.384719 6.022284 4.833920 4.744000 25 C 10.213154 9.657222 7.297464 6.185318 5.977502 26 C 11.293659 10.883727 8.494768 7.339728 7.187796 27 C 12.586669 12.074057 9.691809 8.585294 8.361797 28 C 12.905839 12.177938 9.853844 8.844154 8.514003 29 C 11.980777 11.102973 8.849911 7.920189 7.527285 30 C 10.616613 9.799981 7.524139 6.552374 6.201272 31 C 14.302704 13.513427 11.209900 10.236611 9.869964 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197124 5.480929 4.174466 2.767139 2.219658 35 H 7.490141 6.939137 6.342649 5.371268 3.809837 36 H 5.979199 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880974 38 H 11.218084 11.004232 8.614082 7.404874 7.356898 39 H 13.434294 13.015120 10.615785 9.482711 9.295035 40 H 12.411970 11.377170 9.218734 8.392543 7.928359 41 H 9.945471 8.984412 6.793490 5.917839 5.503847 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652117 2.647955 22 C 3.120760 4.175540 4.701416 4.624032 3.882095 23 C 4.785561 5.663646 6.406493 6.685828 6.159128 24 C 4.868162 5.629278 6.071513 6.229792 5.779765 25 C 6.116034 6.703814 6.959542 7.137214 6.835639 26 C 7.166930 7.728116 8.093906 8.394758 8.127379 27 C 8.372629 8.832760 9.065652 9.361689 9.184379 28 C 8.669413 9.043859 9.054431 9.244633 9.139893 29 C 7.830728 8.192792 8.061742 8.124677 8.018805 30 C 6.527803 6.990389 6.956016 6.995167 6.788699 31 C 10.029735 10.332817 10.259993 10.452287 10.416190 32 H 5.678987 6.343375 7.039248 6.656096 5.813236 33 H 5.513170 6.108106 5.996186 4.905779 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619810 6.447354 7.277648 7.658509 7.171683 38 H 7.203230 7.826000 8.373849 8.754027 8.435862 39 H 9.221517 9.674632 9.978356 10.340769 10.172238 40 H 8.333554 8.617096 8.309133 8.278314 8.238807 41 H 5.998241 6.449315 6.271812 6.162840 5.940900 42 H 4.301862 5.233565 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914473 33 H 5.013459 6.460470 8.788294 8.611402 9.788186 34 H 2.957257 3.082340 4.330641 4.711490 6.048836 35 H 4.911959 5.352007 6.820730 6.401347 7.109045 36 H 1.084771 2.124516 4.474397 3.905406 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149339 6.477270 6.206926 7.349720 43 H 3.055406 4.069637 6.033439 6.079957 7.350420 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647947 12.780755 11.405857 33 H 11.075542 12.195840 12.177298 11.026032 9.778404 34 H 6.957560 8.235212 8.702303 8.003008 6.681338 35 H 8.179949 9.038539 8.958968 7.997335 7.017570 36 H 6.266680 7.325066 7.300062 6.200687 4.912004 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629503 9.736903 9.744174 8.637523 7.372455 43 H 8.475200 9.679297 9.902812 8.966664 7.654574 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093399 5.613454 6.080083 0.000000 35 H 10.079063 8.068069 6.990098 4.187498 0.000000 36 H 8.614029 6.907120 4.888417 3.966267 5.163312 37 H 6.629583 9.734656 9.760876 5.038967 7.636616 38 H 4.579474 11.774137 11.296475 6.834195 8.512069 39 H 2.673054 14.055448 13.177912 9.004526 9.927024 40 H 2.673625 13.260585 11.199755 8.624818 8.188678 41 H 4.594424 10.786812 8.888501 6.298027 6.382568 42 H 11.046247 5.198020 2.576386 4.787133 6.238436 43 H 11.257259 4.795943 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630406 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509411 6.336589 4.950424 4.296916 0.000000 41 H 4.093091 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880014 10.713760 8.884029 43 H 3.190409 6.906007 8.539477 10.563566 9.380982 41 42 43 41 H 0.000000 42 H 6.534189 0.000000 43 H 6.999240 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196604 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139212144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1261 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 789 267. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 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 -0.000001081 0.000000131 -0.000000417 2 9 0.000000549 0.000001967 -0.000000452 3 9 0.000001125 -0.000000272 0.000000687 4 8 -0.000000499 -0.000000081 -0.000000246 5 1 -0.000000527 -0.000000051 -0.000000134 6 7 0.000000816 -0.000000358 0.000000315 7 7 0.000000029 -0.000000174 0.000000126 8 7 0.000000323 -0.000000630 0.000000287 9 7 -0.000000259 -0.000000125 0.000000023 10 7 -0.000000456 -0.000000335 -0.000000131 11 6 0.000000207 -0.000000268 0.000000181 12 6 0.000000792 -0.000000677 0.000000737 13 6 0.000000193 -0.000000789 0.000000302 14 6 -0.000000060 -0.000000248 0.000000120 15 6 0.000000471 0.000000339 0.000000050 16 6 0.000000426 0.000000904 -0.000000126 17 6 0.000000731 0.000001245 -0.000000161 18 6 0.000001270 0.000001300 0.000000085 19 6 0.000001696 0.000000852 0.000000345 20 6 0.000001443 0.000000113 0.000000308 21 6 0.000000151 -0.000000257 0.000000113 22 6 -0.000000335 -0.000000197 -0.000000181 23 6 -0.000001185 0.000000171 -0.000000544 24 6 -0.000000777 -0.000000122 -0.000000217 25 6 -0.000000687 -0.000000086 -0.000000221 26 6 -0.000001173 0.000000071 -0.000000520 27 6 -0.000001162 -0.000000063 -0.000000453 28 6 -0.000000567 -0.000000241 -0.000000196 29 6 -0.000000021 -0.000000303 0.000000058 30 6 -0.000000127 -0.000000361 0.000000031 31 6 -0.000000573 -0.000000178 0.000000045 32 1 0.000000037 0.000000079 -0.000000035 33 1 0.000001226 -0.000000876 0.000000762 34 1 -0.000000171 0.000000981 -0.000000398 35 1 0.000001558 0.000001643 0.000000076 36 1 0.000000382 -0.000000617 0.000000370 37 1 -0.000001633 0.000000301 -0.000000737 38 1 -0.000001611 0.000000218 -0.000000683 39 1 -0.000001517 0.000000120 -0.000000606 40 1 0.000000343 -0.000000506 0.000000316 41 1 0.000000246 -0.000000407 0.000000233 42 1 0.000000596 -0.000001033 0.000000566 43 1 -0.000000186 -0.000001177 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000054 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 53 DE= -3.18D-12 DEPred=-2.48D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00195 0.00316 0.00371 0.00965 Eigenvalues --- 0.01234 0.01532 0.01552 0.01618 0.01824 Eigenvalues --- 0.01868 0.01936 0.01990 0.02059 0.02116 Eigenvalues --- 0.02130 0.02172 0.02180 0.02195 0.02213 Eigenvalues --- 0.02227 0.02235 0.02249 0.02304 0.02427 Eigenvalues --- 0.02464 0.02539 0.02594 0.02610 0.02764 Eigenvalues --- 0.02967 0.03735 0.03987 0.05326 0.05665 Eigenvalues --- 0.05764 0.05889 0.06581 0.06664 0.07504 Eigenvalues --- 0.08300 0.08431 0.09217 0.10213 0.12586 Eigenvalues --- 0.13033 0.14608 0.15780 0.15860 0.15900 Eigenvalues --- 0.15990 0.16001 0.16005 0.16016 0.16092 Eigenvalues --- 0.16610 0.17593 0.20127 0.20307 0.21121 Eigenvalues --- 0.22018 0.22420 0.22884 0.22899 0.23993 Eigenvalues --- 0.24062 0.24257 0.24407 0.24586 0.24990 Eigenvalues --- 0.25257 0.25871 0.26089 0.26881 0.27768 Eigenvalues --- 0.29358 0.29961 0.30842 0.32030 0.32558 Eigenvalues --- 0.33285 0.34255 0.34455 0.34993 0.35098 Eigenvalues --- 0.35220 0.35321 0.35365 0.35433 0.35472 Eigenvalues --- 0.35484 0.35643 0.35706 0.35796 0.35877 Eigenvalues --- 0.36002 0.36276 0.36927 0.40455 0.42340 Eigenvalues --- 0.42759 0.43766 0.44901 0.46055 0.46416 Eigenvalues --- 0.46950 0.47825 0.48365 0.49178 0.50029 Eigenvalues --- 0.50979 0.51501 0.52174 0.52843 0.53573 Eigenvalues --- 0.54482 0.56321 0.57085 0.58782 0.60886 Eigenvalues --- 0.64942 0.67598 1.35115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.86850989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25026 0.74974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 -0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 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2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 -0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 -0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 -0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 -0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 -0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 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3.14134 A77 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 -0.00000 0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D5 -0.81198 0.00000 0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 -0.00000 0.00000 -0.00000 -0.00000 1.73866 D7 2.95991 0.00000 0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 0.00000 0.00000 3.13295 D18 -3.13008 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0.00000 -0.00000 0.00127 D91 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.621579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714852 5.283715 7.309070 2 9 0 -1.130374 7.886349 3.768968 3 9 0 3.826281 9.716502 3.933264 4 8 0 3.137638 5.680845 4.877196 5 1 0 3.380801 5.430047 3.960001 6 7 0 5.335946 7.391608 0.973713 7 7 0 4.510223 5.992804 2.527529 8 7 0 5.002896 7.110379 3.114373 9 7 0 2.012585 7.549076 8.470226 10 7 0 -0.431864 9.366603 15.445765 11 6 0 4.730211 6.212093 1.245454 12 6 0 5.485304 7.930063 2.170488 13 6 0 4.930814 7.266203 4.557764 14 6 0 3.525327 6.992666 5.056349 15 6 0 2.377735 8.046684 4.914716 16 6 0 1.040005 7.523740 4.556936 17 6 0 0.084634 8.353381 4.103990 18 6 0 0.277565 9.784813 4.203547 19 6 0 1.553448 10.216500 4.185645 20 6 0 2.587040 9.398807 4.376371 21 6 0 3.030364 7.621045 6.288096 22 6 0 2.280758 6.932589 7.358756 23 6 0 1.075199 5.487415 8.887493 24 6 0 1.326190 6.745615 9.353970 25 6 0 0.940862 7.293132 10.667804 26 6 0 0.253433 6.519201 11.609375 27 6 0 -0.101791 7.047214 12.837630 28 6 0 0.228688 8.370374 13.146662 29 6 0 0.915414 9.153499 12.215160 30 6 0 1.265589 8.614973 10.988914 31 6 0 -0.136907 8.921826 14.418754 32 1 0 4.443782 5.496641 0.488028 33 1 0 5.924489 8.890447 2.396120 34 1 0 0.834940 6.468758 4.676358 35 1 0 -0.580547 10.403775 4.459139 36 1 0 3.635196 8.426694 6.690386 37 1 0 0.561174 4.674024 9.376906 38 1 0 -0.009822 5.491645 11.387369 39 1 0 -0.634125 6.439724 13.560174 40 1 0 1.171336 10.179038 12.455036 41 1 0 1.797384 9.215165 10.261687 42 1 0 5.269833 8.266231 4.808493 43 1 0 5.592493 6.534095 5.027327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234629 0.000000 3 F 5.958507 5.286292 0.000000 4 O 2.845354 4.930350 4.201400 0.000000 5 H 3.743403 5.140099 4.309625 0.981466 0.000000 6 N 7.595543 7.061976 4.055017 4.795461 4.072864 7 N 5.583909 6.078077 4.038539 2.739022 1.908995 8 N 5.634129 6.216721 2.974371 2.937737 2.483906 9 N 2.562965 5.665137 5.345208 4.203081 5.167633 10 N 9.353297 11.790957 12.279735 11.748225 12.726180 11 C 6.835328 6.596796 4.508026 4.001008 3.130697 12 C 6.901050 6.806192 3.008505 4.230459 3.725771 13 C 4.673581 6.143678 2.759341 2.414720 2.476152 14 C 3.357541 4.912390 2.961618 1.379591 1.914326 15 C 3.715689 3.693951 2.418642 2.485167 2.960475 16 C 3.612115 2.337290 3.600070 2.810497 3.196750 17 C 4.727896 1.344100 3.985871 4.130512 4.408099 18 C 5.654197 2.403189 3.559650 5.047412 5.352885 19 C 5.840736 3.578565 2.340825 4.853871 5.128378 20 C 5.127906 4.059019 1.353880 3.791732 4.068720 21 C 2.869856 4.871154 3.251101 2.401359 3.216101 22 C 1.743991 5.043021 4.676838 2.908478 3.875470 23 C 1.715246 6.067844 7.070928 4.513707 5.440521 24 C 2.543586 6.207112 6.667884 4.945360 5.920055 25 C 3.989726 7.227438 7.717020 6.399721 7.376925 26 C 4.706889 8.078119 9.050452 7.371819 8.335444 27 C 6.080715 9.165302 10.091708 8.702262 9.672434 28 C 6.768577 9.488018 9.982056 9.169495 10.147714 29 C 6.299528 8.782316 8.796586 8.416847 9.385621 30 C 4.984011 7.641934 7.586350 7.033261 8.001468 31 C 8.198321 10.746029 11.237610 10.595656 11.573777 32 H 7.349763 6.895396 5.482535 4.583093 3.631661 33 H 7.407202 7.256998 2.729039 4.921770 4.570606 34 H 3.018236 2.587543 4.477516 2.442041 2.841390 35 H 6.293328 2.667598 4.490993 6.025424 6.378039 36 H 3.734810 5.615809 3.049892 3.327899 4.061972 37 H 2.445127 6.680519 8.106834 5.281974 6.153433 38 H 4.432861 8.064136 9.387693 7.233578 8.164920 39 H 6.777193 9.909929 11.104498 9.497167 10.454779 40 H 7.123241 9.273730 8.937744 9.029049 9.979994 41 H 4.917424 7.245200 6.664586 6.578787 7.519679 42 H 5.271259 6.495196 2.225568 3.351894 3.511740 43 H 4.669679 6.972016 3.800552 2.603246 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201660 6.631427 6.149762 0.000000 10 N 15.703774 14.236838 13.663469 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320801 2.198007 1.339970 7.203584 14.605119 13 C 3.609055 2.433165 1.453565 4.889114 12.317409 14 C 4.483906 2.892175 2.443018 3.775253 11.368153 15 C 4.971080 3.803234 3.318037 3.608684 10.979027 16 C 5.595717 4.301706 4.237494 4.032418 11.141326 17 C 6.188692 5.257699 5.168529 4.840240 11.398651 18 C 6.461152 5.924843 5.537838 5.119898 11.272339 19 C 5.709975 5.415854 4.763853 5.067897 11.465342 20 C 4.812838 4.326397 3.558919 4.528924 11.473722 21 C 5.797501 4.356950 3.771495 2.408888 9.944691 22 C 7.093211 5.403190 5.045436 1.298976 8.870313 23 C 9.187373 7.245961 7.168663 2.302879 7.767256 24 C 9.312581 7.570012 7.251468 1.377567 6.860779 25 C 10.644335 8.983055 8.578335 2.458343 5.386331 26 C 11.819913 10.043769 9.750485 3.742930 4.826511 27 C 13.055271 11.343748 10.981964 4.878183 3.505835 28 C 13.237173 11.694032 11.181568 5.072068 2.591268 29 C 12.207190 10.805685 10.183622 4.219300 3.506762 30 C 10.879737 9.433899 8.845318 2.835124 4.828024 31 C 14.596671 13.098711 12.549420 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592944 16.201309 33 H 2.148521 3.227035 2.129287 7.348267 14.523194 34 H 5.900871 4.283889 4.497035 4.116718 11.224189 35 H 7.498415 7.007405 6.620399 5.564392 11.036475 36 H 6.053454 4.900906 4.048600 2.563378 9.699539 37 H 10.039789 8.015494 8.055063 3.345831 7.735468 38 H 11.858808 9.958852 9.807655 4.102789 5.627077 39 H 13.963052 12.181268 11.888672 5.843227 3.487547 40 H 12.527351 11.279544 10.552037 4.848001 3.489235 41 H 10.105110 8.806833 8.111074 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119064 43 H 4.151257 2.777282 2.083056 5.069465 12.363649 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612259 1.516181 0.000000 15 C 4.728991 4.147454 2.693470 1.564603 0.000000 16 C 5.128738 5.061711 3.899323 2.590034 1.480201 17 C 5.859840 5.751944 4.987316 3.820589 2.451459 18 C 6.429674 5.890159 5.302980 4.367072 2.817369 19 C 5.896764 4.974750 4.499925 3.878084 2.432919 20 C 4.954894 3.927221 3.173985 2.670631 1.470328 21 C 5.504804 4.803844 2.594547 1.468690 1.579009 22 C 6.625058 6.179174 3.870356 2.617946 2.687740 23 C 8.502060 8.398435 6.064356 4.790258 4.901981 24 C 8.810224 8.384722 6.022285 4.833920 4.743997 25 C 10.213153 9.657226 7.297468 6.185319 5.977497 26 C 11.293659 10.883731 8.494771 7.339729 7.187791 27 C 12.586668 12.074062 9.691814 8.585295 8.361791 28 C 12.905838 12.177943 9.853850 8.844155 8.513996 29 C 11.980776 11.102978 8.849918 7.920191 7.527278 30 C 10.616612 9.799986 7.524144 6.552375 6.201266 31 C 14.302704 13.513433 11.209907 10.236613 9.869957 32 H 1.080558 3.136397 4.464448 4.893997 5.510611 33 H 3.150224 1.079875 2.880671 4.053933 4.431109 34 H 5.197126 5.480938 4.174466 2.767138 2.219657 35 H 7.490135 6.939144 6.342648 5.371268 3.809837 36 H 5.979198 4.909076 2.751990 2.176830 2.208760 37 H 9.266447 9.315649 7.002663 5.729705 5.880975 38 H 11.218084 11.004235 8.614084 7.404874 7.356894 39 H 13.434293 13.015124 10.615790 9.482711 9.295029 40 H 12.411969 11.377176 9.218741 8.392545 7.928352 41 H 9.945470 8.984416 6.793495 5.917840 5.503840 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892272 3.181469 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739514 4.074940 3.652118 2.647956 22 C 3.120757 4.175538 4.701415 4.624033 3.882096 23 C 4.785560 5.663646 6.406496 6.685831 6.159130 24 C 4.868154 5.629269 6.071507 6.229789 5.779764 25 C 6.116022 6.703798 6.959529 7.137207 6.835635 26 C 7.166917 7.728100 8.093892 8.394750 8.127375 27 C 8.372614 8.832740 9.065634 9.361678 9.184373 28 C 8.669396 9.043836 9.054409 9.244620 9.139886 29 C 7.830711 8.192769 8.061721 8.124664 8.018798 30 C 6.527788 6.990369 6.955998 6.995156 6.788693 31 C 10.029717 10.332791 10.259970 10.452272 10.416183 32 H 5.678982 6.343368 7.039238 6.656085 5.813227 33 H 5.513183 6.108122 5.996202 4.905794 3.913871 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088484 2.159585 3.324217 36 H 3.478786 4.393325 4.393465 3.716289 2.719982 37 H 5.619811 6.447357 7.277653 7.658514 7.171685 38 H 7.203219 7.825987 8.373839 8.754021 8.435859 39 H 9.221502 9.674612 9.978339 10.340759 10.172233 40 H 8.333537 8.617071 8.309109 8.278299 8.238799 41 H 5.998227 6.449296 6.271794 6.162829 5.940895 42 H 4.301862 5.233565 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863681 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476999 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336532 7.344898 9.049776 9.480730 10.914471 33 H 5.013464 6.460475 8.788297 8.611407 9.788193 34 H 2.957255 3.082335 4.330637 4.711479 6.048822 35 H 4.911960 5.352007 6.820734 6.401340 7.109030 36 H 1.084771 2.124516 4.474396 3.905408 4.936016 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853122 2.725192 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930401 6.143477 5.894738 4.629144 3.402318 41 H 4.455433 3.724354 4.038079 2.672948 2.143075 42 H 2.760563 4.149338 6.477269 6.206928 7.349723 43 H 3.055406 4.069637 6.033437 6.079961 7.350428 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928497 13.250629 13.647945 12.780752 11.405854 33 H 11.075548 12.195847 12.177306 11.026041 9.778412 34 H 6.957545 8.235195 8.702284 8.002990 6.681322 35 H 8.179934 9.038518 8.958942 7.997309 7.017549 36 H 6.266682 7.325069 7.300066 6.200692 4.912008 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629507 9.736908 9.744180 8.637529 7.372461 43 H 8.475208 9.679307 9.902824 8.966676 7.654584 31 32 33 34 35 31 C 0.000000 32 H 15.059208 0.000000 33 H 13.464221 4.165480 0.000000 34 H 10.093380 5.613453 6.080096 0.000000 35 H 10.079034 8.068058 6.990114 4.187498 0.000000 36 H 8.614034 6.907118 4.888420 3.966265 5.163313 37 H 6.629583 9.734655 9.760878 5.038966 7.636623 38 H 4.579475 11.774135 11.296480 6.834182 8.512057 39 H 2.673054 14.055445 13.177919 9.004509 9.927004 40 H 2.673625 13.260581 11.199764 8.624800 8.188649 41 H 4.594424 10.786809 8.888508 6.298012 6.382548 42 H 11.046255 5.198020 2.576386 4.787133 6.238436 43 H 11.257272 4.795945 3.547657 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630408 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509416 6.336589 4.950424 4.296916 0.000000 41 H 4.093095 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479694 8.880016 10.713765 8.884037 43 H 3.190409 6.906003 8.539483 10.563576 9.380996 41 42 43 41 H 0.000000 42 H 6.534194 0.000000 43 H 6.999251 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196610 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142477272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000016 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3124 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2654 2452. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001116 0.000000162 -0.000000497 2 9 0.000000663 0.000001994 -0.000000436 3 9 0.000001527 -0.000000199 0.000000564 4 8 -0.000000588 -0.000000104 -0.000000063 5 1 -0.000000476 -0.000000039 -0.000000269 6 7 0.000000711 -0.000000393 0.000000589 7 7 0.000000024 -0.000000485 0.000000061 8 7 0.000000345 -0.000000569 0.000000342 9 7 -0.000000158 -0.000000264 -0.000000033 10 7 -0.000000457 -0.000000282 -0.000000006 11 6 0.000000323 -0.000000089 0.000000114 12 6 0.000000800 -0.000000563 0.000000345 13 6 0.000000213 -0.000000873 0.000000377 14 6 0.000000082 -0.000000214 0.000000070 15 6 0.000000451 0.000000090 0.000000207 16 6 0.000000230 0.000000882 -0.000000220 17 6 0.000000741 0.000001467 -0.000000212 18 6 0.000001422 0.000001310 0.000000074 19 6 0.000001375 0.000000580 0.000000379 20 6 0.000001087 0.000000397 0.000000413 21 6 0.000000074 -0.000000270 0.000000155 22 6 -0.000000380 -0.000000076 -0.000000054 23 6 -0.000001277 0.000000120 -0.000000503 24 6 -0.000000695 -0.000000003 -0.000000321 25 6 -0.000000702 -0.000000112 -0.000000246 26 6 -0.000001211 0.000000041 -0.000000398 27 6 -0.000001080 0.000000049 -0.000000432 28 6 -0.000000562 -0.000000156 -0.000000104 29 6 -0.000000129 -0.000000435 0.000000120 30 6 -0.000000148 -0.000000207 0.000000087 31 6 -0.000000498 -0.000000349 -0.000000323 32 1 0.000000065 0.000000067 0.000000011 33 1 0.000001205 -0.000000879 0.000000771 34 1 -0.000000152 0.000000936 -0.000000381 35 1 0.000001626 0.000001591 0.000000065 36 1 0.000000411 -0.000000608 0.000000347 37 1 -0.000001657 0.000000280 -0.000000721 38 1 -0.000001591 0.000000191 -0.000000685 39 1 -0.000001478 0.000000099 -0.000000619 40 1 0.000000338 -0.000000512 0.000000286 41 1 0.000000215 -0.000000412 0.000000221 42 1 0.000000621 -0.000000977 0.000000578 43 1 -0.000000195 -0.000001185 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000068 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 54 DE= -4.55D-12 DEPred=-6.62D-12 R= 6.87D-01 Trust test= 6.87D-01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00091 0.00218 0.00332 0.00465 0.00951 Eigenvalues --- 0.01247 0.01510 0.01551 0.01611 0.01828 Eigenvalues --- 0.01868 0.01936 0.01984 0.02056 0.02116 Eigenvalues --- 0.02133 0.02172 0.02177 0.02190 0.02212 Eigenvalues --- 0.02230 0.02236 0.02251 0.02307 0.02423 Eigenvalues --- 0.02472 0.02538 0.02600 0.02608 0.02829 Eigenvalues --- 0.02948 0.03753 0.04037 0.05307 0.05662 Eigenvalues --- 0.05764 0.05889 0.06601 0.06682 0.07518 Eigenvalues --- 0.08212 0.08486 0.09197 0.10253 0.12607 Eigenvalues --- 0.12988 0.14595 0.15783 0.15853 0.15906 Eigenvalues --- 0.15989 0.16001 0.16004 0.16016 0.16100 Eigenvalues --- 0.16617 0.17569 0.20202 0.20295 0.21137 Eigenvalues --- 0.22014 0.22403 0.22880 0.22900 0.23985 Eigenvalues --- 0.24061 0.24321 0.24371 0.24616 0.24990 Eigenvalues --- 0.25283 0.25841 0.26049 0.26915 0.27830 Eigenvalues --- 0.29210 0.29992 0.30663 0.32069 0.32478 Eigenvalues --- 0.33297 0.34214 0.34407 0.34992 0.35106 Eigenvalues --- 0.35257 0.35311 0.35374 0.35439 0.35475 Eigenvalues --- 0.35493 0.35650 0.35707 0.35793 0.35884 Eigenvalues --- 0.36000 0.36279 0.36921 0.40469 0.42381 Eigenvalues --- 0.42758 0.43594 0.44626 0.46048 0.46395 Eigenvalues --- 0.46967 0.48000 0.48410 0.49110 0.50017 Eigenvalues --- 0.51035 0.51418 0.52227 0.52838 0.53598 Eigenvalues --- 0.54373 0.56328 0.57147 0.58801 0.60904 Eigenvalues --- 0.64960 0.67599 1.32877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.00147964D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.14354560D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 -0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73866 -0.00000 0.00000 0.00001 0.00001 1.73868 D7 2.95991 0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00001 0.00001 -3.13007 D19 0.00830 -0.00000 0.00000 0.00001 0.00001 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00002 -0.00002 -0.87346 D21 -3.02864 -0.00000 0.00000 -0.00002 -0.00002 -3.02866 D22 1.18404 -0.00000 0.00000 -0.00002 -0.00002 1.18402 D23 2.24969 -0.00000 0.00000 -0.00003 -0.00003 2.24966 D24 0.09448 -0.00000 0.00000 -0.00003 -0.00003 0.09445 D25 -1.97602 -0.00000 0.00000 -0.00003 -0.00003 -1.97605 D26 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12647 0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14689 -0.00000 0.00000 -0.00001 -0.00001 1.14688 D31 -1.35765 -0.00000 0.00000 -0.00001 -0.00001 -1.35766 D32 -2.66591 -0.00000 0.00000 -0.00001 -0.00001 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00001 -0.00001 -3.02296 D34 0.75569 -0.00000 0.00000 -0.00001 -0.00001 0.75568 D35 -0.55257 -0.00000 0.00000 -0.00001 -0.00001 -0.55258 D36 -0.92706 -0.00000 0.00000 -0.00001 -0.00001 -0.92707 D37 2.85159 -0.00000 0.00000 -0.00001 -0.00001 2.85158 D38 1.54333 -0.00000 0.00000 -0.00001 -0.00001 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00001 -0.00001 2.88825 D51 2.30849 0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50199 -0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 -0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00003 -0.00003 -0.10105 D76 3.01428 -0.00000 0.00000 -0.00003 -0.00003 3.01425 D77 1.23578 -0.00000 0.00000 -0.00003 -0.00003 1.23576 D78 -1.93210 -0.00000 0.00000 -0.00003 -0.00003 -1.93213 D79 -2.69640 -0.00000 0.00000 -0.00003 -0.00003 -2.69643 D80 0.41890 -0.00000 0.00000 -0.00003 -0.00003 0.41887 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13146 0.00000 0.00000 -0.00002 -0.00002 -3.13148 D86 0.01015 -0.00000 0.00000 -0.00002 -0.00002 0.01013 D87 0.01009 -0.00000 0.00000 -0.00002 -0.00002 0.01007 D88 -3.13148 -0.00000 0.00000 -0.00003 -0.00003 -3.13150 D89 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000040 0.000004 NO Predicted change in Energy=-3.041744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714803 5.283734 7.309051 2 9 0 -1.130378 7.886320 3.768920 3 9 0 3.826259 9.716514 3.933254 4 8 0 3.137643 5.680852 4.877200 5 1 0 3.380827 5.430045 3.960013 6 7 0 5.335961 7.391603 0.973729 7 7 0 4.510277 5.992787 2.527556 8 7 0 5.002909 7.110385 3.114390 9 7 0 2.012570 7.549083 8.470223 10 7 0 -0.431789 9.366580 15.445800 11 6 0 4.730264 6.212070 1.245479 12 6 0 5.485295 7.930076 2.170499 13 6 0 4.930809 7.266223 4.557778 14 6 0 3.525319 6.992676 5.056350 15 6 0 2.377720 8.046684 4.914700 16 6 0 1.039998 7.523729 4.556907 17 6 0 0.084623 8.353362 4.103954 18 6 0 0.277540 9.784795 4.203516 19 6 0 1.553420 10.216492 4.185625 20 6 0 2.587018 9.398809 4.376356 21 6 0 3.030339 7.621057 6.288090 22 6 0 2.280731 6.932601 7.358748 23 6 0 1.075157 5.487432 8.887477 24 6 0 1.326168 6.745625 9.353964 25 6 0 0.940856 7.293136 10.667805 26 6 0 0.253398 6.519215 11.609364 27 6 0 -0.101806 7.047222 12.837627 28 6 0 0.228723 8.370365 13.146681 29 6 0 0.915476 9.153480 12.215190 30 6 0 1.265631 8.614960 10.988935 31 6 0 -0.136851 8.921810 14.418782 32 1 0 4.443864 5.496601 0.488059 33 1 0 5.924446 8.890477 2.396123 34 1 0 0.834942 6.468744 4.676323 35 1 0 -0.580578 10.403749 4.459103 36 1 0 3.635160 8.426713 6.690382 37 1 0 0.561125 4.674043 9.376888 38 1 0 -0.009895 5.491673 11.387341 39 1 0 -0.634161 6.439740 13.560162 40 1 0 1.171435 10.179005 12.455082 41 1 0 1.797447 9.215144 10.261717 42 1 0 5.269813 8.266258 4.808501 43 1 0 5.592491 6.534128 5.027356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234600 0.000000 3 F 5.958505 5.286290 0.000000 4 O 2.845360 4.930352 4.201404 0.000000 5 H 3.743408 5.140114 4.309633 0.981466 0.000000 6 N 7.595538 7.061967 4.055022 4.795452 4.072855 7 N 5.583917 6.078111 4.038565 2.739025 1.908997 8 N 5.634135 6.216727 2.974382 2.937735 2.483902 9 N 2.562965 5.665165 5.345213 4.203081 5.167634 10 N 9.353297 11.791044 12.279745 11.748223 12.726180 11 C 6.835329 6.596817 4.508047 4.001005 3.130693 12 C 6.901047 6.806173 3.008499 4.230451 3.725762 13 C 4.673592 6.143679 2.759345 2.414721 2.476149 14 C 3.357546 4.912391 2.961621 1.379591 1.914327 15 C 3.715678 3.693951 2.418643 2.485166 2.960482 16 C 3.612096 2.337290 3.600069 2.810498 3.196761 17 C 4.727869 1.344100 3.985869 4.130514 4.408113 18 C 5.654169 2.403189 3.559650 5.047414 5.352900 19 C 5.840714 3.578564 2.340825 4.853872 5.128391 20 C 5.127895 4.059018 1.353881 3.791733 4.068730 21 C 2.869856 4.871154 3.251104 2.401358 3.216103 22 C 1.743991 5.043025 4.676840 2.908479 3.875472 23 C 1.715246 6.067840 7.070928 4.513710 5.440525 24 C 2.543586 6.207134 6.667888 4.945361 5.920058 25 C 3.989726 7.227481 7.717026 6.399721 7.376926 26 C 4.706889 8.078142 9.050454 7.371821 8.335447 27 C 6.080716 9.165342 10.091712 8.702263 9.672436 28 C 6.768578 9.488090 9.982064 9.169493 10.147714 29 C 6.299528 8.782408 8.796597 8.416844 9.385620 30 C 4.984011 7.642015 7.586361 7.033258 8.001468 31 C 8.198322 10.746110 11.237619 10.595654 11.573777 32 H 7.349763 6.895431 5.482560 4.583091 3.631658 33 H 7.407196 7.256958 2.729011 4.921759 4.570595 34 H 3.018221 2.587543 4.477514 2.442040 2.841396 35 H 6.293293 2.667599 4.490993 6.025424 6.378053 36 H 3.734814 5.615810 3.049895 3.327898 4.061973 37 H 2.445127 6.680510 8.106834 5.281978 6.153437 38 H 4.432863 8.064128 9.387692 7.233582 8.164925 39 H 6.777194 9.909957 11.104501 9.497169 10.454782 40 H 7.123241 9.273842 8.937759 9.029044 9.979992 41 H 4.917423 7.245298 6.664600 6.578782 7.519677 42 H 5.271270 6.495192 2.225567 3.351894 3.511738 43 H 4.669698 6.972019 3.800555 2.603250 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201655 6.631432 6.149758 0.000000 10 N 15.703768 14.236837 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320800 2.198008 1.339970 7.203575 14.605103 13 C 3.609055 2.433164 1.453565 4.889106 12.317385 14 C 4.483900 2.892183 2.443018 3.775252 11.368148 15 C 4.971074 3.803255 3.318040 3.608695 10.979050 16 C 5.595706 4.301731 4.237497 4.032440 11.141375 17 C 6.188686 5.257733 5.168536 4.840262 11.398717 18 C 6.461155 5.924882 5.537850 5.119914 11.272400 19 C 5.709982 5.415891 4.763866 5.067906 11.465381 20 C 4.812841 4.326427 3.558929 4.528932 11.473745 21 C 5.797497 4.356960 3.771497 2.408887 9.944689 22 C 7.093207 5.403197 5.045437 1.298976 8.870312 23 C 9.187368 7.245967 7.168664 2.302879 7.767257 24 C 9.312576 7.570017 7.251466 1.377567 6.860779 25 C 10.644330 8.983058 8.578330 2.458342 5.386331 26 C 11.819909 10.043774 9.750483 3.742930 4.826511 27 C 13.055266 11.343752 10.981959 4.878183 3.505835 28 C 13.237168 11.694033 11.181559 5.072068 2.591268 29 C 12.207184 10.805685 10.183609 4.219299 3.506762 30 C 10.879731 9.433900 8.845307 2.835123 4.828024 31 C 14.596666 13.098711 12.549408 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592951 16.201320 33 H 2.148521 3.227035 2.129287 7.348252 14.523170 34 H 5.900852 4.283903 4.497031 4.116748 11.224246 35 H 7.498420 7.007444 6.620410 5.564407 11.036548 36 H 6.053454 4.900913 4.048602 2.563370 9.699524 37 H 10.039784 8.015500 8.055066 3.345831 7.735469 38 H 11.858804 9.958859 9.807658 4.102789 5.627077 39 H 13.963047 12.181273 11.888670 5.843227 3.487547 40 H 12.527344 11.279542 10.552021 4.848000 3.489235 41 H 10.105103 8.806832 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119039 43 H 4.151261 2.777272 2.083055 5.069448 12.363604 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539145 0.000000 14 C 4.072343 3.612252 1.516181 0.000000 15 C 4.729002 4.147441 2.693469 1.564602 0.000000 16 C 5.128750 5.061693 3.899323 2.590035 1.480202 17 C 5.859863 5.751928 4.987318 3.820590 2.451459 18 C 6.429705 5.890149 5.302982 4.367072 2.817369 19 C 5.896795 4.974743 4.499926 3.878084 2.432918 20 C 4.954917 3.927212 3.173987 2.670632 1.470328 21 C 5.504808 4.803838 2.594546 1.468690 1.579009 22 C 6.625061 6.179168 3.870355 2.617946 2.687741 23 C 8.502061 8.398430 6.064359 4.790260 4.901979 24 C 8.810226 8.384714 6.022280 4.833920 4.744004 25 C 10.213155 9.657216 7.297457 6.185317 5.977510 26 C 11.293661 10.883724 8.494767 7.339729 7.187797 27 C 12.586670 12.074052 9.691804 8.585294 8.361802 28 C 12.905840 12.177930 9.853831 8.844152 8.514015 29 C 11.980779 11.102963 8.849892 7.920186 7.527304 30 C 10.616614 9.799972 7.524121 6.552370 6.201291 31 C 14.302706 13.513419 11.209885 10.236609 9.869978 32 H 1.080558 3.136397 4.464447 4.894001 5.510629 33 H 3.150224 1.079875 2.880671 4.053920 4.431082 34 H 5.197125 5.480915 4.174464 2.767138 2.219658 35 H 7.490167 6.939134 6.342649 5.371268 3.809837 36 H 5.979203 4.909072 2.751989 2.176830 2.208761 37 H 9.266448 9.315645 7.002667 5.729708 5.880972 38 H 11.218086 11.004231 8.614088 7.404876 7.356892 39 H 13.434296 13.015116 10.615784 9.482712 9.295036 40 H 12.411971 11.377157 9.218709 8.392538 7.928384 41 H 9.945472 8.984400 6.793466 5.917834 5.503872 42 H 4.148003 2.668053 1.085291 2.174097 2.902360 43 H 3.892268 3.181477 1.092836 2.117619 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412188 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739513 4.074937 3.652113 2.647954 22 C 3.120763 4.175539 4.701412 4.624028 3.882094 23 C 4.785559 5.663639 6.406483 6.685818 6.159125 24 C 4.868171 5.629285 6.071514 6.229791 5.779767 25 C 6.116050 6.703831 6.959553 7.137220 6.835645 26 C 7.166933 7.728115 8.093898 8.394750 8.127377 27 C 8.372639 8.832768 9.065654 9.361687 9.184380 28 C 8.669439 9.043890 9.054457 9.244649 9.139904 29 C 7.830765 8.192841 8.061789 8.124708 8.018825 30 C 6.527838 6.990434 6.956058 6.995195 6.788718 31 C 10.029764 10.332853 10.260025 10.452307 10.416204 32 H 5.679004 6.343403 7.039282 6.656127 5.813257 33 H 5.513150 6.108086 5.996167 4.905762 3.913841 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478788 4.393325 4.393462 3.716283 2.719980 37 H 5.619808 6.447346 7.277636 7.658499 7.171679 38 H 7.203218 7.825977 8.373820 8.754004 8.435851 39 H 9.221520 9.674630 9.978347 10.340760 10.172235 40 H 8.333602 8.617161 8.309199 8.278359 8.238834 41 H 5.998289 6.449378 6.271875 6.162885 5.940929 42 H 4.301859 5.233561 5.253071 4.242990 2.943945 43 H 4.682503 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336539 7.344903 9.049779 9.480736 10.914478 33 H 5.013451 6.460463 8.788288 8.611394 9.788176 34 H 2.957260 3.082348 4.330646 4.711506 6.048858 35 H 4.911954 5.352000 6.820714 6.401345 7.109055 36 H 1.084771 2.124515 4.474396 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038078 2.672947 2.143075 42 H 2.760563 4.149339 6.477273 6.206923 7.349713 43 H 3.055403 4.069634 6.033442 6.079949 7.350406 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928502 13.250636 13.647954 12.780762 11.405864 33 H 11.075535 12.195831 12.177285 11.026016 9.778389 34 H 6.957571 8.235230 8.702334 8.003049 6.681377 35 H 8.179937 9.038538 8.958997 7.997390 7.017618 36 H 6.266678 7.325062 7.300054 6.200675 4.911992 37 H 2.912611 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629502 9.736898 9.744160 8.637502 7.372437 43 H 8.475197 9.679288 9.902788 8.966629 7.654541 31 32 33 34 35 31 C 0.000000 32 H 15.059218 0.000000 33 H 13.464198 4.165480 0.000000 34 H 10.093434 5.613461 6.080062 0.000000 35 H 10.079099 8.068105 6.990080 4.187499 0.000000 36 H 8.614020 6.907125 4.888412 3.966270 5.163307 37 H 6.629584 9.734657 9.760871 5.038971 7.636598 38 H 4.579474 11.774139 11.296472 6.834192 8.512031 39 H 2.673054 14.055451 13.177906 9.004537 9.927010 40 H 2.673625 13.260593 11.199735 8.624868 8.188757 41 H 4.594424 10.786820 8.888482 6.298075 6.382642 42 H 11.046232 5.198020 2.576386 4.787130 6.238432 43 H 11.257231 4.795939 3.547670 4.770931 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630408 2.244216 0.000000 39 H 8.328808 4.695335 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093073 4.788842 4.289260 4.949275 2.476241 42 H 2.497861 7.479699 8.880021 10.713759 8.884002 43 H 3.190404 6.906011 8.539488 10.563563 9.380937 41 42 43 41 H 0.000000 42 H 6.534162 0.000000 43 H 6.999196 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132997208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000018 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2116 1802. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2716 90. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000999 0.000000235 -0.000000465 2 9 0.000000589 0.000001967 -0.000000440 3 9 0.000001367 -0.000000242 0.000000647 4 8 -0.000000581 -0.000000157 -0.000000132 5 1 -0.000000510 -0.000000013 -0.000000219 6 7 0.000000764 -0.000000481 0.000000536 7 7 -0.000000137 -0.000000295 0.000000104 8 7 0.000000224 -0.000000607 0.000000272 9 7 -0.000000229 -0.000000206 -0.000000130 10 7 -0.000000571 -0.000000172 0.000000165 11 6 0.000000296 -0.000000095 0.000000009 12 6 0.000000960 -0.000000613 0.000000565 13 6 0.000000335 -0.000000837 0.000000440 14 6 0.000000171 -0.000000271 0.000000146 15 6 0.000000293 0.000000335 0.000000125 16 6 0.000000459 0.000000806 -0.000000175 17 6 0.000000741 0.000001589 -0.000000195 18 6 0.000001275 0.000001052 0.000000136 19 6 0.000001653 0.000000744 0.000000314 20 6 0.000001156 0.000000254 0.000000292 21 6 0.000000026 -0.000000329 0.000000166 22 6 -0.000000302 -0.000000096 -0.000000100 23 6 -0.000001270 0.000000040 -0.000000370 24 6 -0.000000721 -0.000000071 -0.000000332 25 6 -0.000000688 -0.000000145 -0.000000217 26 6 -0.000001207 -0.000000002 -0.000000326 27 6 -0.000001083 -0.000000057 -0.000000505 28 6 -0.000000566 -0.000000155 -0.000000177 29 6 -0.000000112 -0.000000421 0.000000046 30 6 -0.000000129 -0.000000115 0.000000097 31 6 -0.000000425 -0.000000419 -0.000000399 32 1 0.000000003 0.000000098 -0.000000007 33 1 0.000001230 -0.000000914 0.000000734 34 1 -0.000000179 0.000000996 -0.000000351 35 1 0.000001590 0.000001653 0.000000071 36 1 0.000000387 -0.000000600 0.000000307 37 1 -0.000001647 0.000000285 -0.000000735 38 1 -0.000001580 0.000000207 -0.000000679 39 1 -0.000001490 0.000000090 -0.000000618 40 1 0.000000315 -0.000000480 0.000000270 41 1 0.000000199 -0.000000411 0.000000245 42 1 0.000000637 -0.000001003 0.000000567 43 1 -0.000000246 -0.000001143 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000051 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 55 DE= 1.96D-11 DEPred=-3.04D-11 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00233 0.00285 0.00398 0.00918 Eigenvalues --- 0.01219 0.01514 0.01550 0.01610 0.01826 Eigenvalues --- 0.01876 0.01939 0.01998 0.02052 0.02115 Eigenvalues --- 0.02131 0.02171 0.02176 0.02189 0.02213 Eigenvalues --- 0.02230 0.02236 0.02245 0.02301 0.02423 Eigenvalues --- 0.02479 0.02538 0.02604 0.02609 0.02824 Eigenvalues --- 0.02940 0.03759 0.04262 0.05278 0.05661 Eigenvalues --- 0.05756 0.05887 0.06600 0.06689 0.07517 Eigenvalues --- 0.08185 0.08491 0.09192 0.10193 0.12603 Eigenvalues --- 0.13072 0.14573 0.15788 0.15858 0.15920 Eigenvalues --- 0.15990 0.16001 0.16008 0.16016 0.16105 Eigenvalues --- 0.16570 0.17595 0.20099 0.20297 0.21110 Eigenvalues --- 0.22035 0.22504 0.22913 0.22948 0.24009 Eigenvalues --- 0.24052 0.24297 0.24364 0.24612 0.24989 Eigenvalues --- 0.25309 0.25838 0.26149 0.27205 0.27886 Eigenvalues --- 0.29178 0.29991 0.30815 0.32080 0.32520 Eigenvalues --- 0.33290 0.34220 0.34415 0.34996 0.35116 Eigenvalues --- 0.35289 0.35312 0.35389 0.35438 0.35477 Eigenvalues --- 0.35511 0.35657 0.35743 0.35784 0.35894 Eigenvalues --- 0.36004 0.36287 0.36904 0.40459 0.42425 Eigenvalues --- 0.42760 0.43963 0.44365 0.46045 0.46392 Eigenvalues --- 0.46935 0.47959 0.48399 0.49222 0.50151 Eigenvalues --- 0.51053 0.51429 0.52266 0.52823 0.53463 Eigenvalues --- 0.54471 0.56344 0.57090 0.58796 0.60985 Eigenvalues --- 0.64970 0.67580 1.33797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.47780660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65118 0.34882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28069 -0.00000 -0.00000 0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 0.00000 0.00001 -0.00001 0.00000 -0.10105 D76 3.01425 0.00000 0.00001 -0.00001 0.00000 3.01425 D77 1.23576 0.00000 0.00001 -0.00001 0.00000 1.23576 D78 -1.93213 0.00000 0.00001 -0.00001 0.00000 -1.93213 D79 -2.69643 0.00000 0.00001 -0.00001 0.00000 -2.69642 D80 0.41887 0.00000 0.00001 -0.00001 0.00000 0.41888 D81 0.00602 -0.00000 -0.00000 0.00000 -0.00000 0.00602 D82 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13148 0.00000 0.00001 0.00001 0.00002 -3.13147 D86 0.01013 0.00000 0.00001 0.00001 0.00002 0.01015 D87 0.01007 0.00000 0.00001 0.00001 0.00002 0.01009 D88 -3.13150 0.00000 0.00001 0.00001 0.00002 -3.13149 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000014 0.000004 NO Predicted change in Energy=-8.120244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714808 5.283732 7.309055 2 9 0 -1.130372 7.886328 3.768918 3 9 0 3.826270 9.716511 3.933265 4 8 0 3.137639 5.680850 4.877201 5 1 0 3.380817 5.430046 3.960011 6 7 0 5.335956 7.391605 0.973727 7 7 0 4.510260 5.992792 2.527550 8 7 0 5.002905 7.110383 3.114388 9 7 0 2.012573 7.549082 8.470225 10 7 0 -0.431803 9.366583 15.445795 11 6 0 4.730248 6.212078 1.245474 12 6 0 5.485298 7.930072 2.170499 13 6 0 4.930810 7.266216 4.557777 14 6 0 3.525320 6.992674 5.056352 15 6 0 2.377723 8.046685 4.914704 16 6 0 1.040000 7.523733 4.556911 17 6 0 0.084630 8.353368 4.103953 18 6 0 0.277550 9.784801 4.203512 19 6 0 1.553431 10.216495 4.185623 20 6 0 2.587026 9.398809 4.376359 21 6 0 3.030343 7.621055 6.288092 22 6 0 2.280735 6.932599 7.358750 23 6 0 1.075162 5.487429 8.887481 24 6 0 1.326171 6.745623 9.353966 25 6 0 0.940857 7.293135 10.667806 26 6 0 0.253417 6.519207 11.609373 27 6 0 -0.101791 7.047216 12.837634 28 6 0 0.228716 8.370366 13.146679 29 6 0 0.915453 9.153487 12.215181 30 6 0 1.265612 8.614966 10.988928 31 6 0 -0.136861 8.921811 14.418778 32 1 0 4.443839 5.496614 0.488052 33 1 0 5.924459 8.890467 2.396126 34 1 0 0.834940 6.468750 4.676330 35 1 0 -0.580568 10.403758 4.459093 36 1 0 3.635167 8.426709 6.690384 37 1 0 0.561129 4.674041 9.376891 38 1 0 -0.009859 5.491659 11.387357 39 1 0 -0.634133 6.439728 13.560174 40 1 0 1.171396 10.179018 12.455066 41 1 0 1.797415 9.215155 10.261705 42 1 0 5.269821 8.266248 4.808503 43 1 0 5.592490 6.534115 5.027351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743406 5.140104 4.309632 0.981466 0.000000 6 N 7.595539 7.061958 4.055022 4.795455 4.072858 7 N 5.583915 6.078092 4.038559 2.739025 1.908997 8 N 5.634133 6.216718 2.974380 2.937735 2.483904 9 N 2.562965 5.665168 5.345208 4.203080 5.167633 10 N 9.353297 11.791040 12.279739 11.748222 12.726179 11 C 6.835328 6.596799 4.508043 4.001006 3.130695 12 C 6.901048 6.806170 3.008501 4.230453 3.725765 13 C 4.673589 6.143677 2.759342 2.414721 2.476150 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715680 3.693951 2.418642 2.485166 2.960479 16 C 3.612100 2.337290 3.600071 2.810497 3.196754 17 C 4.727877 1.344100 3.985871 4.130512 4.408105 18 C 5.654178 2.403188 3.559650 5.047413 5.352891 19 C 5.840721 3.578564 2.340826 4.853871 5.128385 20 C 5.127897 4.059019 1.353881 3.791732 4.068726 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043029 4.676836 2.908478 3.875471 23 C 1.715246 6.067848 7.070925 4.513709 5.440523 24 C 2.543586 6.207139 6.667883 4.945360 5.920056 25 C 3.989726 7.227485 7.717020 6.399720 7.376925 26 C 4.706889 8.078158 9.050451 7.371819 8.335445 27 C 6.080715 9.165353 10.091709 8.702261 9.672434 28 C 6.768577 9.488088 9.982058 9.169492 10.147713 29 C 6.299528 8.782395 8.796589 8.416844 9.385620 30 C 4.984011 7.642003 7.586353 7.033259 8.001467 31 C 8.198321 10.746107 11.237613 10.595653 11.573776 32 H 7.349762 6.895407 5.482556 4.583092 3.631659 33 H 7.407197 7.256962 2.729019 4.921762 4.570598 34 H 3.018223 2.587543 4.477517 2.442040 2.841392 35 H 6.293305 2.667598 4.490993 6.025424 6.378045 36 H 3.734814 5.615811 3.049887 3.327898 4.061972 37 H 2.445127 6.680518 8.106831 5.281976 6.153435 38 H 4.432862 8.064156 9.387691 7.233579 8.164922 39 H 6.777193 9.909975 11.104498 9.497167 10.454780 40 H 7.123241 9.273820 8.937749 9.029046 9.979992 41 H 4.917424 7.245275 6.664590 6.578783 7.519678 42 H 5.271268 6.495194 2.225566 3.351894 3.511739 43 H 4.669694 6.972016 3.800552 2.603247 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631430 6.149759 0.000000 10 N 15.703768 14.236837 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203577 14.605106 13 C 3.609055 2.433165 1.453565 4.889107 12.317391 14 C 4.483901 2.892181 2.443018 3.775252 11.368149 15 C 4.971074 3.803248 3.318039 3.608694 10.979046 16 C 5.595704 4.301719 4.237493 4.032440 11.141369 17 C 6.188678 5.257715 5.168528 4.840266 11.398715 18 C 6.461143 5.924864 5.537841 5.119920 11.272401 19 C 5.709971 5.415875 4.763858 5.067911 11.465383 20 C 4.812836 4.326416 3.558924 4.528932 11.473743 21 C 5.797497 4.356957 3.771496 2.408888 9.944690 22 C 7.093207 5.403195 5.045436 1.298976 8.870312 23 C 9.187369 7.245965 7.168664 2.302879 7.767256 24 C 9.312576 7.570016 7.251466 1.377567 6.860779 25 C 10.644330 8.983057 8.578331 2.458343 5.386331 26 C 11.819909 10.043771 9.750482 3.742930 4.826511 27 C 13.055267 11.343750 10.981959 4.878183 3.505835 28 C 13.237168 11.694032 11.181561 5.072068 2.591268 29 C 12.207185 10.805685 10.183613 4.219299 3.506761 30 C 10.879732 9.433899 8.845310 2.835124 4.828024 31 C 14.596666 13.098710 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129288 7.348255 14.523176 34 H 5.900854 4.283897 4.497031 4.116743 11.224235 35 H 7.498406 7.007425 6.620402 5.564416 11.036552 36 H 6.053453 4.900911 4.048601 2.563372 9.699528 37 H 10.039785 8.015498 8.055065 3.345832 7.735468 38 H 11.858804 9.958855 9.807654 4.102789 5.627077 39 H 13.963047 12.181270 11.888668 5.843227 3.487547 40 H 12.527345 11.279543 10.552026 4.848000 3.489234 41 H 10.105105 8.806833 8.111065 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.952999 12.119044 43 H 4.151260 2.777275 2.083055 5.069452 12.363615 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612253 1.516181 0.000000 15 C 4.728997 4.147443 2.693470 1.564603 0.000000 16 C 5.128741 5.061694 3.899322 2.590035 1.480202 17 C 5.859846 5.751925 4.987316 3.820589 2.451459 18 C 6.429685 5.890144 5.302980 4.367072 2.817369 19 C 5.896778 4.974739 4.499926 3.878084 2.432919 20 C 4.954907 3.927211 3.173987 2.670632 1.470328 21 C 5.504806 4.803839 2.594547 1.468690 1.579009 22 C 6.625060 6.179169 3.870355 2.617946 2.687741 23 C 8.502061 8.398431 6.064358 4.790259 4.901980 24 C 8.810225 8.384715 6.022281 4.833920 4.744003 25 C 10.213154 9.657218 7.297459 6.185317 5.977508 26 C 11.293660 10.883724 8.494765 7.339728 7.187799 27 C 12.586669 12.074053 9.691804 8.585294 8.361803 28 C 12.905839 12.177932 9.853836 8.844152 8.514012 29 C 11.980778 11.102966 8.849900 7.920187 7.527298 30 C 10.616613 9.799975 7.524129 6.552372 6.201284 31 C 14.302704 13.513421 11.209890 10.236610 9.869975 32 H 1.080558 3.136397 4.464448 4.894000 5.510621 33 H 3.150224 1.079874 2.880671 4.053923 4.431089 34 H 5.197122 5.480920 4.174465 2.767139 2.219658 35 H 7.490147 6.939129 6.342649 5.371269 3.809837 36 H 5.979201 4.909072 2.751990 2.176829 2.208760 37 H 9.266447 9.315646 7.002666 5.729707 5.880973 38 H 11.218084 11.004230 8.614083 7.404874 7.356897 39 H 13.434294 13.015117 10.615782 9.482711 9.295038 40 H 12.411970 11.377163 9.218720 8.392540 7.928375 41 H 9.945472 8.984405 6.793477 5.917836 5.503862 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892269 3.181475 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647954 22 C 3.120764 4.175544 4.701418 4.624033 3.882095 23 C 4.785562 5.663647 6.406493 6.685826 6.159126 24 C 4.868171 5.629290 6.071523 6.229797 5.779768 25 C 6.116049 6.703834 6.959561 7.137226 6.835645 26 C 7.166939 7.728128 8.093915 8.394763 8.127381 27 C 8.372642 8.832778 9.065668 9.361698 9.184383 28 C 8.669434 9.043890 9.054461 9.244652 9.139903 29 C 7.830755 8.192831 8.061782 8.124704 8.018820 30 C 6.527828 6.990425 6.956052 6.995191 6.788712 31 C 10.029759 10.332851 10.260027 10.452309 10.416202 32 H 5.678991 6.343382 7.039257 6.656107 5.813245 33 H 5.513157 6.108090 5.996170 4.905765 3.913847 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393327 4.393465 3.716286 2.719979 37 H 5.619810 6.447354 7.277646 7.658506 7.171681 38 H 7.203230 7.826000 8.373846 8.754023 8.435859 39 H 9.221526 9.674645 9.978367 10.340775 10.172241 40 H 8.333587 8.617143 8.309183 8.278349 8.238825 41 H 5.998272 6.449358 6.271857 6.162872 5.940918 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336536 7.344901 9.049778 9.480734 10.914476 33 H 5.013454 6.460466 8.788290 8.611397 9.788180 34 H 2.957259 3.082345 4.330644 4.711501 6.048852 35 H 4.911960 5.352009 6.820729 6.401358 7.109067 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760565 4.149339 6.477272 6.206924 7.349715 43 H 3.055405 4.069636 6.033441 6.079951 7.350411 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250634 13.647951 12.780759 11.405860 33 H 11.075537 12.195834 12.177290 11.026023 9.778395 34 H 6.957571 8.235227 8.702325 8.003035 6.681363 35 H 8.179961 9.038559 8.959005 7.997385 7.017613 36 H 6.266678 7.325062 7.300056 6.200680 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629501 9.736899 9.744165 8.637511 7.372445 43 H 8.475196 9.679289 9.902796 8.966643 7.654555 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464203 4.165480 0.000000 34 H 10.093423 5.613455 6.080071 0.000000 35 H 10.079105 8.068078 6.990083 4.187498 0.000000 36 H 8.614023 6.907122 4.888413 3.966269 5.163312 37 H 6.629583 9.734656 9.760873 5.038970 7.636613 38 H 4.579474 11.774137 11.296472 6.834198 8.512065 39 H 2.673054 14.055449 13.177907 9.004538 9.927038 40 H 2.673625 13.260589 11.199744 8.624849 8.188741 41 H 4.594424 10.786816 8.888490 6.298056 6.382623 42 H 11.046237 5.198020 2.576386 4.787132 6.238436 43 H 11.257241 4.795940 3.547667 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630406 2.244215 0.000000 39 H 8.328807 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497863 7.479698 8.880016 10.713757 8.884014 43 H 3.190408 6.906009 8.539479 10.563561 9.380957 41 42 43 41 H 0.000000 42 H 6.534175 0.000000 43 H 6.999217 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134992974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000004 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2346 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2847 562. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001068 0.000000107 -0.000000466 2 9 0.000000559 0.000001959 -0.000000445 3 9 0.000001418 -0.000000198 0.000000561 4 8 -0.000000522 -0.000000026 -0.000000170 5 1 -0.000000502 -0.000000043 -0.000000179 6 7 0.000000790 -0.000000393 0.000000390 7 7 -0.000000006 -0.000000281 0.000000057 8 7 0.000000291 -0.000000588 0.000000355 9 7 -0.000000288 -0.000000207 -0.000000005 10 7 -0.000000438 -0.000000366 -0.000000201 11 6 0.000000223 -0.000000199 0.000000151 12 6 0.000000863 -0.000000658 0.000000589 13 6 0.000000203 -0.000000809 0.000000385 14 6 -0.000000030 -0.000000339 0.000000079 15 6 0.000000534 0.000000175 0.000000134 16 6 0.000000300 0.000000907 -0.000000196 17 6 0.000000817 0.000001404 -0.000000149 18 6 0.000001331 0.000001292 0.000000094 19 6 0.000001446 0.000000774 0.000000342 20 6 0.000001192 0.000000204 0.000000413 21 6 0.000000112 -0.000000270 0.000000075 22 6 -0.000000350 -0.000000121 -0.000000085 23 6 -0.000001191 0.000000165 -0.000000502 24 6 -0.000000737 -0.000000023 -0.000000247 25 6 -0.000000689 -0.000000099 -0.000000229 26 6 -0.000001158 0.000000065 -0.000000534 27 6 -0.000001173 -0.000000118 -0.000000475 28 6 -0.000000560 -0.000000247 -0.000000223 29 6 0.000000008 -0.000000287 0.000000004 30 6 -0.000000127 -0.000000364 0.000000015 31 6 -0.000000619 -0.000000106 0.000000205 32 1 0.000000048 0.000000082 -0.000000017 33 1 0.000001212 -0.000000865 0.000000776 34 1 -0.000000157 0.000000972 -0.000000396 35 1 0.000001625 0.000001600 0.000000088 36 1 0.000000409 -0.000000606 0.000000369 37 1 -0.000001639 0.000000284 -0.000000732 38 1 -0.000001626 0.000000219 -0.000000686 39 1 -0.000001535 0.000000115 -0.000000600 40 1 0.000000357 -0.000000497 0.000000328 41 1 0.000000251 -0.000000417 0.000000247 42 1 0.000000599 -0.000001016 0.000000565 43 1 -0.000000173 -0.000001179 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000060 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 56 DE= -4.09D-12 DEPred=-8.12D-12 R= 5.04D-01 Trust test= 5.04D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00106 0.00226 0.00293 0.00491 0.00950 Eigenvalues --- 0.01254 0.01533 0.01560 0.01637 0.01827 Eigenvalues --- 0.01871 0.01938 0.01999 0.02064 0.02115 Eigenvalues --- 0.02132 0.02168 0.02175 0.02181 0.02213 Eigenvalues --- 0.02229 0.02235 0.02250 0.02313 0.02429 Eigenvalues --- 0.02488 0.02544 0.02603 0.02611 0.02829 Eigenvalues --- 0.03009 0.03723 0.03858 0.05334 0.05666 Eigenvalues --- 0.05761 0.05885 0.06596 0.06684 0.07523 Eigenvalues --- 0.08255 0.08498 0.09215 0.10243 0.12593 Eigenvalues --- 0.12944 0.14517 0.15772 0.15856 0.15883 Eigenvalues --- 0.15992 0.16001 0.16009 0.16016 0.16099 Eigenvalues --- 0.16655 0.17601 0.19830 0.20331 0.21130 Eigenvalues --- 0.22003 0.22353 0.22833 0.22908 0.23997 Eigenvalues --- 0.24053 0.24278 0.24408 0.24605 0.24991 Eigenvalues --- 0.25290 0.25868 0.26106 0.26745 0.27790 Eigenvalues --- 0.29288 0.29970 0.30656 0.32088 0.32569 Eigenvalues --- 0.33299 0.34254 0.34446 0.34963 0.35088 Eigenvalues --- 0.35239 0.35315 0.35363 0.35421 0.35474 Eigenvalues --- 0.35484 0.35642 0.35713 0.35786 0.35861 Eigenvalues --- 0.36003 0.36286 0.36878 0.40500 0.42365 Eigenvalues --- 0.42757 0.43606 0.44529 0.46044 0.46371 Eigenvalues --- 0.46926 0.47768 0.48372 0.49015 0.49864 Eigenvalues --- 0.51078 0.51337 0.52190 0.52842 0.53334 Eigenvalues --- 0.54267 0.56348 0.57004 0.58810 0.60869 Eigenvalues --- 0.64965 0.67549 1.35516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.40562343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16595 0.83405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 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A3 1.79667 -0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 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3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 -0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81197 -0.00000 0.00000 -0.00001 -0.00001 -0.81198 D6 1.73867 0.00000 0.00000 -0.00001 -0.00001 1.73867 D7 2.95992 0.00000 0.00001 -0.00001 -0.00001 2.95991 D8 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12691 0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 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0.00001 0.00000 -0.92706 D37 2.85158 -0.00000 -0.00000 0.00001 0.00000 2.85159 D38 1.54332 -0.00000 -0.00000 0.00001 0.00000 1.54332 D39 -0.04049 0.00000 0.00000 -0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 -0.00000 0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 -0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 0.00000 -0.00000 0.09913 D44 2.67043 -0.00000 -0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 0.00000 -0.00000 -2.35889 D46 0.21241 -0.00000 -0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 -0.00000 0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 -0.00001 0.00001 0.00000 0.29381 D49 -0.26756 -0.00000 -0.00000 0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 -0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 -0.00001 0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 -0.00001 0.00001 0.00000 -0.81889 D53 0.04938 0.00000 0.00001 -0.00001 -0.00000 0.04938 D54 3.05222 0.00000 0.00001 -0.00000 0.00000 3.05222 D55 -2.50199 0.00000 0.00000 -0.00001 -0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00001 -0.00001 -0.00000 1.21320 D58 -2.06715 0.00000 0.00001 -0.00001 0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 -0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 -0.00000 0.00001 0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 -0.00000 -0.00000 0.00001 0.00000 -0.10104 D76 3.01425 -0.00000 -0.00000 0.00001 0.00001 3.01426 D77 1.23576 -0.00000 -0.00000 0.00001 0.00000 1.23576 D78 -1.93213 -0.00000 -0.00000 0.00001 0.00000 -1.93212 D79 -2.69642 -0.00000 -0.00000 0.00001 0.00000 -2.69642 D80 0.41888 -0.00000 -0.00000 0.00001 0.00000 0.41888 D81 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13147 -0.00000 -0.00001 -0.00001 -0.00002 -3.13149 D86 0.01015 -0.00000 -0.00001 -0.00001 -0.00002 0.01012 D87 0.01009 -0.00000 -0.00001 -0.00001 -0.00002 0.01006 D88 -3.13149 -0.00000 -0.00002 -0.00001 -0.00002 -3.13151 D89 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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=-1.401966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714826 5.283728 7.309061 2 9 0 -1.130375 7.886318 3.768931 3 9 0 3.826265 9.716510 3.933262 4 8 0 3.137645 5.680850 4.877204 5 1 0 3.380817 5.430047 3.960012 6 7 0 5.335955 7.391609 0.973723 7 7 0 4.510249 5.992800 2.527544 8 7 0 5.002902 7.110386 3.114384 9 7 0 2.012577 7.549082 8.470226 10 7 0 -0.431818 9.366588 15.445788 11 6 0 4.730238 6.212086 1.245468 12 6 0 5.485302 7.930073 2.170496 13 6 0 4.930811 7.266218 4.557773 14 6 0 3.525323 6.992674 5.056352 15 6 0 2.377724 8.046682 4.914706 16 6 0 1.040001 7.523727 4.556917 17 6 0 0.084627 8.353360 4.103961 18 6 0 0.277546 9.784793 4.203517 19 6 0 1.553426 10.216490 4.185624 20 6 0 2.587023 9.398806 4.376359 21 6 0 3.030348 7.621055 6.288093 22 6 0 2.280743 6.932598 7.358753 23 6 0 1.075177 5.487426 8.887486 24 6 0 1.326179 6.745622 9.353968 25 6 0 0.940860 7.293135 10.667807 26 6 0 0.253399 6.519215 11.609364 27 6 0 -0.101813 7.047224 12.837623 28 6 0 0.228710 8.370369 13.146676 29 6 0 0.915467 9.153483 12.215187 30 6 0 1.265630 8.614961 10.988935 31 6 0 -0.136872 8.921815 14.418773 32 1 0 4.443823 5.496626 0.488045 33 1 0 5.924470 8.890465 2.396123 34 1 0 0.834943 6.468744 4.676340 35 1 0 -0.580573 10.403749 4.459100 36 1 0 3.635170 8.426711 6.690382 37 1 0 0.561151 4.674035 9.376899 38 1 0 -0.009892 5.491672 11.387341 39 1 0 -0.634172 6.439742 13.560156 40 1 0 1.171422 10.179009 12.455078 41 1 0 1.797449 9.215145 10.261719 42 1 0 5.269822 8.266250 4.808499 43 1 0 5.592493 6.534117 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845355 4.930350 4.201402 0.000000 5 H 3.743403 5.140100 4.309630 0.981466 0.000000 6 N 7.595541 7.061964 4.055022 4.795459 4.072863 7 N 5.583912 6.078082 4.038551 2.739025 1.908997 8 N 5.634132 6.216718 2.974377 2.937736 2.483906 9 N 2.562965 5.665161 5.345208 4.203079 5.167632 10 N 9.353297 11.791022 12.279738 11.748222 12.726178 11 C 6.835328 6.596794 4.508037 4.001008 3.130698 12 C 6.901049 6.806179 3.008505 4.230457 3.725769 13 C 4.673587 6.143677 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960476 16 C 3.612102 2.337290 3.600071 2.810497 3.196750 17 C 4.727881 1.344100 3.985871 4.130512 4.408100 18 C 5.654181 2.403188 3.559650 5.047412 5.352887 19 C 5.840724 3.578564 2.340826 4.853871 5.128381 20 C 5.127898 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871156 3.251099 2.401358 3.216101 22 C 1.743991 5.043028 4.676835 2.908477 3.875469 23 C 1.715246 6.067846 7.070925 4.513707 5.440521 24 C 2.543585 6.207132 6.667883 4.945358 5.920054 25 C 3.989726 7.227473 7.717020 6.399719 7.376923 26 C 4.706889 8.078130 9.050448 7.371818 8.335443 27 C 6.080715 9.165326 10.091706 8.702261 9.672433 28 C 6.768577 9.488073 9.982058 9.169492 10.147712 29 C 6.299528 8.782393 8.796592 8.416843 9.385619 30 C 4.984011 7.642004 7.586355 7.033258 8.001466 31 C 8.198321 10.746090 11.237612 10.595653 11.573775 32 H 7.349762 6.895398 5.482547 4.583094 3.631662 33 H 7.407200 7.256979 2.729031 4.921767 4.570603 34 H 3.018225 2.587543 4.477517 2.442040 2.841389 35 H 6.293310 2.667598 4.490993 6.025424 6.378041 36 H 3.734813 5.615810 3.049887 3.327898 4.061972 37 H 2.445127 6.680518 8.106831 5.281974 6.153433 38 H 4.432861 8.064117 9.387686 7.233579 8.164920 39 H 6.777193 9.909939 11.104494 9.497166 10.454778 40 H 7.123241 9.273827 8.937753 9.029045 9.979991 41 H 4.917424 7.245291 6.664595 6.578782 7.519677 42 H 5.271266 6.495196 2.225568 3.351894 3.511740 43 H 4.669690 6.972015 3.800553 2.603246 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149759 0.000000 10 N 15.703771 14.236836 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453566 4.889109 12.317396 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971076 3.803240 3.318037 3.608692 10.979042 16 C 5.595709 4.301710 4.237492 4.032435 11.141360 17 C 6.188683 5.257705 5.168527 4.840260 11.398701 18 C 6.461146 5.924852 5.537838 5.119916 11.272389 19 C 5.709973 5.415864 4.763856 5.067909 11.465375 20 C 4.812838 4.326406 3.558921 4.528930 11.473740 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983055 8.578332 2.458343 5.386331 26 C 11.819911 10.043771 9.750485 3.742930 4.826511 27 C 13.055269 11.343749 10.981962 4.878183 3.505835 28 C 13.237171 11.694031 11.181563 5.072068 2.591268 29 C 12.207187 10.805683 10.183614 4.219299 3.506762 30 C 10.879734 9.433897 8.845310 2.835124 4.828024 31 C 14.596669 13.098709 12.549413 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348261 14.523183 34 H 5.900861 4.283890 4.497032 4.116737 11.224224 35 H 7.498410 7.007413 6.620399 5.564411 11.036537 36 H 6.053453 4.900909 4.048601 2.563374 9.699531 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958855 9.807658 4.102789 5.627077 39 H 13.963049 12.181270 11.888672 5.843227 3.487547 40 H 12.527348 11.279541 10.552026 4.848000 3.489234 41 H 10.105107 8.806830 8.111063 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953001 12.119050 43 H 4.151258 2.777278 2.083056 5.069456 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728993 4.147448 2.693470 1.564603 0.000000 16 C 5.128737 5.061701 3.899323 2.590035 1.480201 17 C 5.859841 5.751934 4.987316 3.820589 2.451458 18 C 6.429678 5.890151 5.302980 4.367072 2.817369 19 C 5.896770 4.974745 4.499926 3.878084 2.432919 20 C 4.954900 3.927217 3.173987 2.670632 1.470328 21 C 5.504806 4.803842 2.594548 1.468690 1.579009 22 C 6.625059 6.179171 3.870355 2.617946 2.687741 23 C 8.502061 8.398433 6.064358 4.790259 4.901980 24 C 8.810224 8.384718 6.022282 4.833920 4.744002 25 C 10.213154 9.657222 7.297462 6.185318 5.977506 26 C 11.293659 10.883729 8.494771 7.339729 7.187792 27 C 12.586668 12.074058 9.691810 8.585294 8.361796 28 C 12.905839 12.177936 9.853840 8.844153 8.514009 29 C 11.980777 11.102970 8.849901 7.920187 7.527299 30 C 10.616613 9.799978 7.524129 6.552372 6.201287 31 C 14.302704 13.513426 11.209895 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510615 33 H 3.150224 1.079874 2.880671 4.053928 4.431099 34 H 5.197122 5.480928 4.174465 2.767139 2.219657 35 H 7.490139 6.939136 6.342649 5.371268 3.809837 36 H 5.979200 4.909074 2.751991 2.176829 2.208760 37 H 9.266447 9.315647 7.002665 5.729706 5.880973 38 H 11.218084 11.004235 8.614091 7.404875 7.356887 39 H 13.434294 13.015122 10.615790 9.482711 9.295029 40 H 12.411970 11.377165 9.218720 8.392540 7.928379 41 H 9.945471 8.984407 6.793474 5.917836 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074940 3.652117 2.647955 22 C 3.120763 4.175543 4.701418 4.624033 3.882095 23 C 4.785561 5.663646 6.406493 6.685827 6.159127 24 C 4.868167 5.629285 6.071518 6.229795 5.779767 25 C 6.116042 6.703826 6.959553 7.137222 6.835643 26 C 7.166924 7.728107 8.093895 8.394750 8.127374 27 C 8.372627 8.832757 9.065648 9.361685 9.184376 28 C 8.669426 9.043878 9.054450 9.244646 9.139900 29 C 7.830754 8.192831 8.061783 8.124707 8.018822 30 C 6.527830 6.990427 6.956056 6.995196 6.788715 31 C 10.029750 10.332838 10.260016 10.452303 10.416199 32 H 5.678984 6.343372 7.039245 6.656095 5.813235 33 H 5.513170 6.108106 5.996186 4.905780 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393464 3.716286 2.719979 37 H 5.619810 6.447354 7.277647 7.658508 7.171682 38 H 7.203209 7.825970 8.373818 8.754005 8.435848 39 H 9.221507 9.674617 9.978340 10.340757 10.172231 40 H 8.333591 8.617150 8.309192 8.278358 8.238831 41 H 5.998282 6.449373 6.271875 6.162887 5.940928 42 H 4.301862 5.233565 5.253075 4.242996 2.943950 43 H 4.682501 5.873573 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480733 10.914474 33 H 5.013459 6.460471 8.788294 8.611402 9.788186 34 H 2.957258 3.082343 4.330642 4.711495 6.048844 35 H 4.911960 5.352009 6.820729 6.401353 7.109058 36 H 1.084771 2.124516 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208454 2.944538 38 H 6.307112 4.853123 2.725191 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724354 4.038079 2.672948 2.143075 42 H 2.760565 4.149339 6.477271 6.206925 7.349718 43 H 3.055406 4.069636 6.033440 6.079954 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647948 12.780757 11.405859 33 H 11.075544 12.195841 12.177297 11.026028 9.778400 34 H 6.957554 8.235211 8.702315 8.003033 6.681363 35 H 8.179937 9.038535 8.958992 7.997386 7.017619 36 H 6.266682 7.325067 7.300059 6.200681 4.911997 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629507 9.736905 9.744169 8.637512 7.372445 43 H 8.475207 9.679301 9.902804 8.966646 7.654556 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093413 5.613451 6.080083 0.000000 35 H 10.079091 8.068066 6.990099 4.187498 0.000000 36 H 8.614027 6.907120 4.888417 3.966268 5.163311 37 H 6.629583 9.734655 9.760876 5.038968 7.636615 38 H 4.579474 11.774135 11.296479 6.834175 8.512032 39 H 2.673054 14.055446 13.177915 9.004517 9.927005 40 H 2.673625 13.260588 11.199749 8.624851 8.188752 41 H 4.594424 10.786815 8.888494 6.298064 6.382645 42 H 11.046242 5.198020 2.576386 4.787133 6.238437 43 H 11.257249 4.795943 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630411 2.244214 0.000000 39 H 8.328812 4.695333 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093079 4.788843 4.289260 4.949275 2.476240 42 H 2.497863 7.479697 8.880024 10.713765 8.884014 43 H 3.190411 6.906007 8.539494 10.563576 9.380956 41 42 43 41 H 0.000000 42 H 6.534171 0.000000 43 H 6.999211 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137175433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000026 -0.000018 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3382 2695. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2752 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 0.000000022 -0.000000450 2 9 0.000000581 0.000001970 -0.000000434 3 9 0.000001398 -0.000000254 0.000000574 4 8 -0.000000468 -0.000000050 -0.000000311 5 1 -0.000000538 -0.000000047 -0.000000141 6 7 0.000000802 -0.000000349 0.000000393 7 7 -0.000000042 -0.000000267 0.000000085 8 7 0.000000402 -0.000000591 0.000000377 9 7 -0.000000276 -0.000000181 0.000000021 10 7 -0.000000511 -0.000000255 0.000000038 11 6 0.000000188 -0.000000217 0.000000177 12 6 0.000000815 -0.000000667 0.000000543 13 6 0.000000163 -0.000000775 0.000000294 14 6 -0.000000050 -0.000000371 0.000000090 15 6 0.000000602 0.000000289 0.000000182 16 6 0.000000251 0.000000926 -0.000000175 17 6 0.000000762 0.000001235 -0.000000170 18 6 0.000001415 0.000001486 0.000000053 19 6 0.000001526 0.000000647 0.000000372 20 6 0.000001129 0.000000258 0.000000411 21 6 0.000000149 -0.000000201 0.000000045 22 6 -0.000000431 -0.000000146 -0.000000046 23 6 -0.000001188 0.000000196 -0.000000596 24 6 -0.000000717 -0.000000016 -0.000000232 25 6 -0.000000670 -0.000000065 -0.000000245 26 6 -0.000001142 0.000000046 -0.000000535 27 6 -0.000001135 0.000000023 -0.000000337 28 6 -0.000000588 -0.000000219 -0.000000141 29 6 -0.000000108 -0.000000287 0.000000122 30 6 -0.000000161 -0.000000403 0.000000002 31 6 -0.000000491 -0.000000315 -0.000000242 32 1 0.000000036 0.000000068 -0.000000011 33 1 0.000001242 -0.000000873 0.000000815 34 1 -0.000000159 0.000000945 -0.000000400 35 1 0.000001595 0.000001583 0.000000080 36 1 0.000000419 -0.000000622 0.000000393 37 1 -0.000001633 0.000000294 -0.000000730 38 1 -0.000001568 0.000000203 -0.000000669 39 1 -0.000001470 0.000000115 -0.000000606 40 1 0.000000309 -0.000000521 0.000000295 41 1 0.000000222 -0.000000405 0.000000202 42 1 0.000000579 -0.000001000 0.000000573 43 1 -0.000000152 -0.000001207 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 31 57 DE= -1.36D-12 DEPred=-1.40D-11 R= 9.73D-02 Trust test= 9.73D-02 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00267 0.00304 0.00400 0.00888 Eigenvalues --- 0.01255 0.01463 0.01550 0.01632 0.01827 Eigenvalues --- 0.01870 0.01935 0.01993 0.02048 0.02111 Eigenvalues --- 0.02126 0.02134 0.02172 0.02178 0.02212 Eigenvalues --- 0.02227 0.02234 0.02248 0.02310 0.02424 Eigenvalues --- 0.02469 0.02541 0.02600 0.02603 0.02829 Eigenvalues --- 0.02897 0.03692 0.03973 0.05305 0.05653 Eigenvalues --- 0.05732 0.05899 0.06588 0.06683 0.07528 Eigenvalues --- 0.08111 0.08516 0.09200 0.10203 0.12429 Eigenvalues --- 0.13041 0.14552 0.15565 0.15857 0.15904 Eigenvalues --- 0.15975 0.16000 0.16002 0.16017 0.16110 Eigenvalues --- 0.16438 0.17566 0.19434 0.20308 0.21152 Eigenvalues --- 0.21991 0.22330 0.22888 0.22908 0.23943 Eigenvalues --- 0.24023 0.24308 0.24378 0.24616 0.24990 Eigenvalues --- 0.25323 0.25839 0.26103 0.27227 0.28061 Eigenvalues --- 0.29179 0.29918 0.30725 0.32058 0.32465 Eigenvalues --- 0.33260 0.34218 0.34412 0.34990 0.35122 Eigenvalues --- 0.35287 0.35318 0.35371 0.35447 0.35473 Eigenvalues --- 0.35510 0.35669 0.35721 0.35794 0.35927 Eigenvalues --- 0.35999 0.36337 0.36897 0.40480 0.42288 Eigenvalues --- 0.42759 0.43407 0.44505 0.46046 0.46476 Eigenvalues --- 0.46980 0.47837 0.48376 0.49559 0.49803 Eigenvalues --- 0.51089 0.51579 0.52106 0.52832 0.53733 Eigenvalues --- 0.54453 0.56467 0.56964 0.58875 0.60615 Eigenvalues --- 0.65067 0.67550 1.34353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.38396876D-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: 0.94110 0.05890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 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2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 -0.00000 0.00000 0.00000 2.11704 A43 2.10206 0.00000 -0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 -0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 -0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 -0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 -0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 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3.05222 -0.00000 -0.00000 0.00000 0.00000 3.05222 D55 -2.50200 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 -0.00000 -0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 -0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68276 -0.00000 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0.00126 D91 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 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=-9.836085D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714825 5.283727 7.309060 2 9 0 -1.130376 7.886320 3.768935 3 9 0 3.826264 9.716510 3.933259 4 8 0 3.137644 5.680849 4.877201 5 1 0 3.380819 5.430047 3.960010 6 7 0 5.335955 7.391608 0.973723 7 7 0 4.510254 5.992797 2.527545 8 7 0 5.002903 7.110386 3.114384 9 7 0 2.012577 7.549081 8.470225 10 7 0 -0.431817 9.366589 15.445788 11 6 0 4.730242 6.212083 1.245469 12 6 0 5.485299 7.930074 2.170495 13 6 0 4.930811 7.266218 4.557772 14 6 0 3.525323 6.992673 5.056351 15 6 0 2.377724 8.046682 4.914707 16 6 0 1.040001 7.523729 4.556918 17 6 0 0.084627 8.353362 4.103965 18 6 0 0.277545 9.784795 4.203522 19 6 0 1.553426 10.216491 4.185628 20 6 0 2.587023 9.398807 4.376360 21 6 0 3.030349 7.621054 6.288093 22 6 0 2.280743 6.932597 7.358752 23 6 0 1.075176 5.487425 8.887485 24 6 0 1.326178 6.745622 9.353967 25 6 0 0.940859 7.293135 10.667806 26 6 0 0.253399 6.519215 11.609364 27 6 0 -0.101813 7.047224 12.837623 28 6 0 0.228710 8.370369 13.146675 29 6 0 0.915466 9.153483 12.215185 30 6 0 1.265629 8.614961 10.988934 31 6 0 -0.136871 8.921816 14.418772 32 1 0 4.443830 5.496621 0.488046 33 1 0 5.924464 8.890468 2.396122 34 1 0 0.834943 6.468745 4.676339 35 1 0 -0.580572 10.403751 4.459109 36 1 0 3.635172 8.426709 6.690383 37 1 0 0.561148 4.674035 9.376897 38 1 0 -0.009891 5.491671 11.387342 39 1 0 -0.634170 6.439742 13.560157 40 1 0 1.171421 10.179010 12.455075 41 1 0 1.797446 9.215145 10.261717 42 1 0 5.269820 8.266251 4.808498 43 1 0 5.592493 6.534119 5.027345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743405 5.140104 4.309629 0.981466 0.000000 6 N 7.595541 7.061968 4.055020 4.795457 4.072860 7 N 5.583914 6.078091 4.038553 2.739024 1.908997 8 N 5.634133 6.216721 2.974377 2.937736 2.483905 9 N 2.562965 5.665157 5.345210 4.203081 5.167633 10 N 9.353297 11.791016 12.279740 11.748223 12.726180 11 C 6.835329 6.596802 4.508037 4.001007 3.130696 12 C 6.901049 6.806180 3.008502 4.230456 3.725767 13 C 4.673588 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960478 16 C 3.612102 2.337290 3.600070 2.810497 3.196754 17 C 4.727879 1.344100 3.985871 4.130513 4.408104 18 C 5.654180 2.403189 3.559650 5.047413 5.352891 19 C 5.840722 3.578564 2.340825 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676838 2.908479 3.875471 23 C 1.715246 6.067842 7.070927 4.513709 5.440524 24 C 2.543586 6.207128 6.667885 4.945360 5.920056 25 C 3.989726 7.227468 7.717022 6.399721 7.376925 26 C 4.706889 8.078127 9.050450 7.371821 8.335446 27 C 6.080715 9.165322 10.091708 8.702263 9.672435 28 C 6.768577 9.488067 9.982060 9.169493 10.147714 29 C 6.299528 8.782387 8.796593 8.416845 9.385620 30 C 4.984011 7.641998 7.586357 7.033259 8.001467 31 C 8.198321 10.746085 11.237614 10.595655 11.573777 32 H 7.349764 6.895409 5.482548 4.583093 3.631660 33 H 7.407199 7.256976 2.729025 4.921765 4.570601 34 H 3.018225 2.587543 4.477516 2.442040 2.841392 35 H 6.293307 2.667598 4.490993 6.025424 6.378045 36 H 3.734813 5.615811 3.049891 3.327898 4.061972 37 H 2.445127 6.680514 8.106833 5.281976 6.153435 38 H 4.432862 8.064115 9.387688 7.233581 8.164923 39 H 6.777194 9.909936 11.104496 9.497169 10.454781 40 H 7.123241 9.273820 8.937755 9.029046 9.979992 41 H 4.917423 7.245284 6.664597 6.578783 7.519678 42 H 5.271266 6.495194 2.225567 3.351894 3.511739 43 H 4.669692 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149760 0.000000 10 N 15.703770 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317395 14 C 4.483903 2.892179 2.443018 3.775252 11.368150 15 C 4.971077 3.803245 3.318039 3.608691 10.979041 16 C 5.595710 4.301717 4.237494 4.032433 11.141358 17 C 6.188686 5.257713 5.168530 4.840257 11.398697 18 C 6.461150 5.924860 5.537842 5.119912 11.272383 19 C 5.709976 5.415871 4.763858 5.067905 11.465371 20 C 4.812839 4.326412 3.558923 4.528930 11.473738 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245965 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819911 10.043772 9.750485 3.742930 4.826511 27 C 13.055269 11.343751 10.981962 4.878183 3.505835 28 C 13.237170 11.694032 11.181562 5.072068 2.591268 29 C 12.207187 10.805684 10.183613 4.219299 3.506762 30 C 10.879733 9.433898 8.845310 2.835123 4.828024 31 C 14.596668 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348259 14.523180 34 H 5.900861 4.283895 4.497033 4.116736 11.224224 35 H 7.498414 7.007422 6.620403 5.564406 11.036528 36 H 6.053454 4.900910 4.048601 2.563373 9.699530 37 H 10.039787 8.015498 8.055065 3.345832 7.735468 38 H 11.858806 9.958857 9.807659 4.102789 5.627077 39 H 13.963050 12.181272 11.888672 5.843227 3.487547 40 H 12.527347 11.279541 10.552025 4.848000 3.489235 41 H 10.105106 8.806831 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151259 2.777277 2.083056 5.069455 12.363622 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728996 4.147447 2.693470 1.564603 0.000000 16 C 5.128742 5.061701 3.899323 2.590035 1.480202 17 C 5.859848 5.751934 4.987317 3.820590 2.451459 18 C 6.429686 5.890152 5.302981 4.367072 2.817369 19 C 5.896777 4.974745 4.499926 3.878084 2.432918 20 C 4.954905 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625060 6.179171 3.870356 2.617946 2.687741 23 C 8.502062 8.398433 6.064358 4.790259 4.901979 24 C 8.810225 8.384718 6.022283 4.833920 4.744001 25 C 10.213155 9.657221 7.297462 6.185318 5.977505 26 C 11.293660 10.883728 8.494771 7.339729 7.187791 27 C 12.586669 12.074057 9.691810 8.585295 8.361795 28 C 12.905839 12.177935 9.853839 8.844153 8.514008 29 C 11.980778 11.102968 8.849900 7.920187 7.527297 30 C 10.616613 9.799977 7.524128 6.552372 6.201285 31 C 14.302705 13.513424 11.209894 10.236611 9.869970 32 H 1.080558 3.136397 4.464448 4.894000 5.510620 33 H 3.150224 1.079874 2.880671 4.053926 4.431095 34 H 5.197125 5.480926 4.174465 2.767139 2.219658 35 H 7.490148 6.939137 6.342649 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002666 5.729707 5.880973 38 H 11.218085 11.004235 8.614091 7.404876 7.356887 39 H 13.434295 13.015121 10.615790 9.482712 9.295029 40 H 12.411970 11.377164 9.218718 8.392540 7.928376 41 H 9.945471 8.984405 6.793473 5.917835 5.503866 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652116 2.647955 22 C 3.120761 4.175541 4.701415 4.624031 3.882095 23 C 4.785559 5.663643 6.406490 6.685824 6.159126 24 C 4.868165 5.629281 6.071515 6.229792 5.779766 25 C 6.116040 6.703821 6.959548 7.137218 6.835642 26 C 7.166922 7.728104 8.093892 8.394747 8.127373 27 C 8.372626 8.832754 9.065644 9.361682 9.184375 28 C 8.669424 9.043874 9.054444 9.244642 9.139898 29 C 7.830751 8.192825 8.061776 8.124701 8.018819 30 C 6.527826 6.990422 6.956049 6.995191 6.788713 31 C 10.029748 10.332834 10.260010 10.452298 10.416197 32 H 5.678991 6.343382 7.039256 6.656104 5.813241 33 H 5.513166 6.108102 5.996183 4.905776 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619809 6.447351 7.277644 7.658506 7.171681 38 H 7.203208 7.825969 8.373816 8.754003 8.435848 39 H 9.221506 9.674615 9.978337 10.340754 10.172230 40 H 8.333587 8.617143 8.309184 8.278351 8.238828 41 H 5.998278 6.449367 6.271867 6.162881 5.940925 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336536 7.344901 9.049779 9.480734 10.914475 33 H 5.013457 6.460469 8.788293 8.611400 9.788184 34 H 2.957258 3.082343 4.330641 4.711494 6.048843 35 H 4.911958 5.352006 6.820724 6.401347 7.109051 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349717 43 H 3.055405 4.069636 6.033441 6.079955 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647950 12.780758 11.405860 33 H 11.075542 12.195839 12.177294 11.026026 9.778398 34 H 6.957555 8.235211 8.702314 8.003031 6.681361 35 H 8.179931 9.038528 8.958983 7.997376 7.017609 36 H 6.266681 7.325066 7.300059 6.200681 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629507 9.736904 9.744168 8.637511 7.372444 43 H 8.475206 9.679300 9.902803 8.966644 7.654555 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093413 5.613456 6.080079 0.000000 35 H 10.079082 8.068078 6.990095 4.187498 0.000000 36 H 8.614026 6.907121 4.888416 3.966268 5.163311 37 H 6.629583 9.734657 9.760875 5.038968 7.636610 38 H 4.579474 11.774137 11.296478 6.834177 8.512028 39 H 2.673054 14.055448 13.177913 9.004518 9.926999 40 H 2.673625 13.260589 11.199746 8.624849 8.188740 41 H 4.594424 10.786816 8.888491 6.298061 6.382634 42 H 11.046241 5.198020 2.576386 4.787132 6.238435 43 H 11.257248 4.795942 3.547664 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630411 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093079 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479698 8.880024 10.713765 8.884012 43 H 3.190408 6.906009 8.539494 10.563575 9.380954 41 42 43 41 H 0.000000 42 H 6.534170 0.000000 43 H 6.999210 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136682471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1857 239. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001060 0.000000131 -0.000000453 2 9 0.000000581 0.000001965 -0.000000440 3 9 0.000001311 -0.000000242 0.000000668 4 8 -0.000000531 -0.000000118 -0.000000208 5 1 -0.000000525 -0.000000032 -0.000000162 6 7 0.000000818 -0.000000413 0.000000404 7 7 -0.000000120 -0.000000250 0.000000075 8 7 0.000000361 -0.000000629 0.000000361 9 7 -0.000000255 -0.000000180 -0.000000011 10 7 -0.000000496 -0.000000289 -0.000000047 11 6 0.000000220 -0.000000157 0.000000141 12 6 0.000000877 -0.000000660 0.000000566 13 6 0.000000202 -0.000000790 0.000000353 14 6 0.000000020 -0.000000262 0.000000137 15 6 0.000000466 0.000000343 0.000000070 16 6 0.000000385 0.000000846 -0.000000141 17 6 0.000000711 0.000001404 -0.000000201 18 6 0.000001406 0.000001279 0.000000114 19 6 0.000001650 0.000000701 0.000000356 20 6 0.000001139 0.000000239 0.000000285 21 6 0.000000137 -0.000000294 0.000000156 22 6 -0.000000362 -0.000000144 -0.000000112 23 6 -0.000001212 0.000000128 -0.000000515 24 6 -0.000000729 -0.000000040 -0.000000274 25 6 -0.000000681 -0.000000096 -0.000000230 26 6 -0.000001161 0.000000043 -0.000000465 27 6 -0.000001122 -0.000000003 -0.000000417 28 6 -0.000000576 -0.000000213 -0.000000156 29 6 -0.000000094 -0.000000348 0.000000089 30 6 -0.000000149 -0.000000302 0.000000031 31 6 -0.000000509 -0.000000274 -0.000000148 32 1 0.000000009 0.000000095 -0.000000019 33 1 0.000001256 -0.000000896 0.000000775 34 1 -0.000000171 0.000000953 -0.000000379 35 1 0.000001564 0.000001632 0.000000051 36 1 0.000000385 -0.000000608 0.000000349 37 1 -0.000001634 0.000000287 -0.000000729 38 1 -0.000001584 0.000000198 -0.000000677 39 1 -0.000001492 0.000000108 -0.000000611 40 1 0.000000324 -0.000000502 0.000000295 41 1 0.000000227 -0.000000408 0.000000224 42 1 0.000000608 -0.000001012 0.000000572 43 1 -0.000000194 -0.000001189 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000024 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 58 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00261 0.00265 0.00393 0.00884 Eigenvalues --- 0.01208 0.01503 0.01540 0.01620 0.01826 Eigenvalues --- 0.01872 0.01940 0.01992 0.02044 0.02115 Eigenvalues --- 0.02129 0.02152 0.02172 0.02180 0.02212 Eigenvalues --- 0.02225 0.02235 0.02249 0.02303 0.02426 Eigenvalues --- 0.02461 0.02541 0.02592 0.02602 0.02824 Eigenvalues --- 0.02876 0.03679 0.04110 0.05295 0.05648 Eigenvalues --- 0.05748 0.05888 0.06572 0.06680 0.07530 Eigenvalues --- 0.08065 0.08496 0.09197 0.10215 0.12587 Eigenvalues --- 0.12999 0.14476 0.15622 0.15856 0.15884 Eigenvalues --- 0.15964 0.16000 0.16001 0.16016 0.16103 Eigenvalues --- 0.16461 0.17558 0.19350 0.20342 0.21138 Eigenvalues --- 0.21991 0.22387 0.22879 0.22945 0.23949 Eigenvalues --- 0.24020 0.24244 0.24342 0.24623 0.24990 Eigenvalues --- 0.25334 0.25836 0.26099 0.26991 0.27772 Eigenvalues --- 0.29121 0.29950 0.30619 0.32019 0.32457 Eigenvalues --- 0.33278 0.34214 0.34396 0.34997 0.35118 Eigenvalues --- 0.35231 0.35315 0.35353 0.35431 0.35468 Eigenvalues --- 0.35488 0.35631 0.35724 0.35788 0.35877 Eigenvalues --- 0.35998 0.36320 0.36869 0.40458 0.42236 Eigenvalues --- 0.42763 0.43044 0.44140 0.46047 0.46403 Eigenvalues --- 0.46925 0.47623 0.48365 0.49019 0.49760 Eigenvalues --- 0.51115 0.51308 0.52218 0.52827 0.53374 Eigenvalues --- 0.54338 0.56375 0.56896 0.58794 0.60816 Eigenvalues --- 0.64985 0.67582 1.33322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.21270801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.38347717D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81197 -0.00000 0.00000 -0.00001 -0.00001 -0.81198 D6 1.73867 -0.00000 0.00000 -0.00001 -0.00001 1.73866 D7 2.95992 0.00000 0.00000 -0.00001 -0.00001 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 -0.00000 -0.00000 -3.13008 D19 0.00830 0.00000 0.00000 -0.00000 -0.00000 0.00830 D20 -0.87345 0.00000 0.00000 0.00001 0.00001 -0.87343 D21 -3.02866 0.00000 0.00000 0.00001 0.00001 -3.02864 D22 1.18403 0.00000 0.00000 0.00001 0.00001 1.18404 D23 2.24967 0.00000 0.00000 0.00002 0.00002 2.24969 D24 0.09446 0.00000 0.00000 0.00002 0.00002 0.09448 D25 -1.97604 0.00000 0.00000 0.00002 0.00002 -1.97602 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35765 0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00000 0.00000 -2.66591 D33 -3.02296 0.00000 0.00000 0.00000 0.00000 -3.02295 D34 0.75569 0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 0.00000 0.00000 0.00000 0.00000 1.54333 D39 -0.04049 0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 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-0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00000 0.00000 -0.10104 D76 3.01426 0.00000 0.00000 0.00000 0.00000 3.01426 D77 1.23577 -0.00000 0.00000 0.00000 0.00000 1.23577 D78 -1.93212 -0.00000 0.00000 0.00000 0.00000 -1.93212 D79 -2.69642 0.00000 0.00000 0.00000 0.00000 -2.69641 D80 0.41888 0.00000 0.00000 0.00000 0.00000 0.41889 D81 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13149 -0.00000 0.00000 -0.00002 -0.00002 -3.13151 D86 0.01013 -0.00000 0.00000 -0.00002 -0.00002 0.01011 D87 0.01006 -0.00000 0.00000 -0.00002 -0.00002 0.01004 D88 -3.13151 -0.00000 0.00000 -0.00002 -0.00002 -3.13153 D89 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.048294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714836 5.283724 7.309066 2 9 0 -1.130375 7.886305 3.768931 3 9 0 3.826261 9.716509 3.933260 4 8 0 3.137648 5.680848 4.877204 5 1 0 3.380816 5.430049 3.960010 6 7 0 5.335959 7.391615 0.973723 7 7 0 4.510238 5.992811 2.527541 8 7 0 5.002901 7.110391 3.114383 9 7 0 2.012576 7.549082 8.470226 10 7 0 -0.431820 9.366591 15.445788 11 6 0 4.730231 6.212097 1.245465 12 6 0 5.485309 7.930076 2.170497 13 6 0 4.930811 7.266220 4.557772 14 6 0 3.525324 6.992673 5.056352 15 6 0 2.377723 8.046680 4.914708 16 6 0 1.040001 7.523722 4.556920 17 6 0 0.084626 8.353351 4.103961 18 6 0 0.277541 9.784785 4.203513 19 6 0 1.553421 10.216484 4.185619 20 6 0 2.587019 9.398803 4.376357 21 6 0 3.030349 7.621054 6.288094 22 6 0 2.280745 6.932597 7.358754 23 6 0 1.075186 5.487423 8.887491 24 6 0 1.326181 6.745622 9.353970 25 6 0 0.940860 7.293136 10.667807 26 6 0 0.253383 6.519222 11.609358 27 6 0 -0.101829 7.047232 12.837617 28 6 0 0.228710 8.370371 13.146675 29 6 0 0.915482 9.153479 12.215193 30 6 0 1.265645 8.614956 10.988942 31 6 0 -0.136873 8.921818 14.418772 32 1 0 4.443810 5.496641 0.488041 33 1 0 5.924486 8.890463 2.396128 34 1 0 0.834945 6.468738 4.676345 35 1 0 -0.580579 10.403740 4.459093 36 1 0 3.635171 8.426711 6.690383 37 1 0 0.561164 4.674031 9.376905 38 1 0 -0.009920 5.491683 11.387330 39 1 0 -0.634200 6.439755 13.560144 40 1 0 1.171449 10.179002 12.455089 41 1 0 1.797475 9.215136 10.261730 42 1 0 5.269820 8.266253 4.808499 43 1 0 5.592495 6.534120 5.027342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234616 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845357 4.930348 4.201401 0.000000 5 H 3.743405 5.140093 4.309626 0.981466 0.000000 6 N 7.595545 7.061967 4.055019 4.795462 4.072866 7 N 5.583911 6.078066 4.038539 2.739022 1.908996 8 N 5.634133 6.216715 2.974372 2.937737 2.483907 9 N 2.562965 5.665160 5.345208 4.203081 5.167633 10 N 9.353297 11.791022 12.279738 11.748224 12.726179 11 C 6.835330 6.596783 4.508027 4.001009 3.130698 12 C 6.901053 6.806187 3.008507 4.230460 3.725772 13 C 4.673586 6.143676 2.759340 2.414720 2.476152 14 C 3.357543 4.912389 2.961618 1.379591 1.914326 15 C 3.715683 3.693951 2.418642 2.485167 2.960474 16 C 3.612105 2.337290 3.600071 2.810496 3.196746 17 C 4.727885 1.344100 3.985871 4.130511 4.408094 18 C 5.654187 2.403189 3.559650 5.047412 5.352881 19 C 5.840728 3.578565 2.340825 4.853871 5.128376 20 C 5.127900 4.059019 1.353881 3.791732 4.068719 21 C 2.869856 4.871156 3.251099 2.401359 3.216101 22 C 1.743991 5.043028 4.676836 2.908479 3.875470 23 C 1.715246 6.067848 7.070925 4.513708 5.440523 24 C 2.543586 6.207132 6.667883 4.945360 5.920056 25 C 3.989726 7.227472 7.717020 6.399721 7.376925 26 C 4.706889 8.078118 9.050446 7.371821 8.335446 27 C 6.080715 9.165316 10.091704 8.702263 9.672435 28 C 6.768577 9.488072 9.982058 9.169494 10.147713 29 C 6.299528 8.782403 8.796593 8.416845 9.385619 30 C 4.984011 7.642016 7.586357 7.033258 8.001466 31 C 8.198322 10.746090 11.237612 10.595655 11.573776 32 H 7.349764 6.895381 5.482535 4.583094 3.631661 33 H 7.407205 7.256995 2.729043 4.921771 4.570607 34 H 3.018226 2.587543 4.477517 2.442040 2.841386 35 H 6.293317 2.667598 4.490993 6.025424 6.378036 36 H 3.734813 5.615812 3.049888 3.327899 4.061972 37 H 2.445127 6.680523 8.106831 5.281976 6.153435 38 H 4.432862 8.064095 9.387683 7.233582 8.164923 39 H 6.777194 9.909922 11.104491 9.497170 10.454781 40 H 7.123241 9.273844 8.937756 9.029045 9.979991 41 H 4.917423 7.245312 6.664599 6.578782 7.519676 42 H 5.271264 6.495195 2.225567 3.351894 3.511741 43 H 4.669689 6.972014 3.800552 2.603245 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201660 6.631425 6.149759 0.000000 10 N 15.703772 14.236834 13.663461 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833922 15.435244 12 C 1.320801 2.198008 1.339970 7.203583 14.605113 13 C 3.609055 2.433165 1.453565 4.889110 12.317396 14 C 4.483906 2.892174 2.443018 3.775252 11.368150 15 C 4.971080 3.803231 3.318036 3.608690 10.979041 16 C 5.595713 4.301699 4.237491 4.032432 11.141358 17 C 6.188685 5.257689 5.168524 4.840259 11.398702 18 C 6.461145 5.924835 5.537834 5.119917 11.272392 19 C 5.709970 5.415848 4.763851 5.067910 11.465378 20 C 4.812837 4.326394 3.558918 4.528930 11.473740 21 C 5.797501 4.356949 3.771495 2.408888 9.944690 22 C 7.093212 5.403190 5.045436 1.298976 8.870313 23 C 9.187375 7.245962 7.168664 2.302879 7.767256 24 C 9.312581 7.570012 7.251467 1.377567 6.860779 25 C 10.644334 8.983053 8.578332 2.458343 5.386331 26 C 11.819914 10.043770 9.750487 3.742930 4.826511 27 C 13.055271 11.343749 10.981964 4.878183 3.505835 28 C 13.237172 11.694028 11.181562 5.072068 2.591268 29 C 12.207188 10.805679 10.183612 4.219299 3.506762 30 C 10.879734 9.433893 8.845308 2.835123 4.828024 31 C 14.596669 13.098707 12.549413 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592944 16.201311 33 H 2.148521 3.227035 2.129287 7.348265 14.523186 34 H 5.900868 4.283883 4.497032 4.116733 11.224221 35 H 7.498408 7.007396 6.620395 5.564415 11.036542 36 H 6.053454 4.900905 4.048599 2.563374 9.699531 37 H 10.039791 8.015496 8.055065 3.345831 7.735468 38 H 11.858810 9.958857 9.807662 4.102789 5.627077 39 H 13.963053 12.181271 11.888675 5.843227 3.487547 40 H 12.527347 11.279535 10.552022 4.848000 3.489235 41 H 10.105106 8.806824 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151257 2.777283 2.083056 5.069459 12.363627 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612260 1.516181 0.000000 15 C 4.728988 4.147454 2.693470 1.564603 0.000000 16 C 5.128732 5.061709 3.899322 2.590034 1.480202 17 C 5.859830 5.751940 4.987315 3.820589 2.451459 18 C 6.429665 5.890156 5.302979 4.367072 2.817369 19 C 5.896757 4.974749 4.499925 3.878084 2.432919 20 C 4.954891 3.927221 3.173986 2.670632 1.470328 21 C 5.504803 4.803844 2.594547 1.468690 1.579008 22 C 6.625058 6.179175 3.870356 2.617946 2.687741 23 C 8.502062 8.398437 6.064357 4.790259 4.901980 24 C 8.810224 8.384721 6.022283 4.833920 4.744001 25 C 10.213153 9.657224 7.297462 6.185318 5.977504 26 C 11.293660 10.883733 8.494775 7.339730 7.187787 27 C 12.586669 12.074061 9.691813 8.585295 8.361792 28 C 12.905837 12.177938 9.853840 8.844153 8.514007 29 C 11.980775 11.102970 8.849899 7.920187 7.527300 30 C 10.616610 9.799979 7.524126 6.552371 6.201288 31 C 14.302703 13.513427 11.209895 10.236611 9.869970 32 H 1.080558 3.136397 4.464448 4.893996 5.510608 33 H 3.150224 1.079875 2.880670 4.053934 4.431111 34 H 5.197120 5.480937 4.174465 2.767138 2.219658 35 H 7.490125 6.939141 6.342648 5.371269 3.809838 36 H 5.979197 4.909075 2.751990 2.176829 2.208760 37 H 9.266449 9.315651 7.002664 5.729706 5.880974 38 H 11.218085 11.004240 8.614097 7.404877 7.356880 39 H 13.434294 13.015126 10.615795 9.482713 9.295024 40 H 12.411967 11.377164 9.218715 8.392539 7.928382 41 H 9.945468 8.984406 6.793468 5.917834 5.503874 42 H 4.148002 2.668053 1.085291 2.174098 2.902364 43 H 3.892273 3.181468 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739516 4.074943 3.652119 2.647956 22 C 3.120761 4.175544 4.701421 4.624036 3.882096 23 C 4.785561 5.663648 6.406497 6.685830 6.159128 24 C 4.868165 5.629285 6.071521 6.229797 5.779767 25 C 6.116039 6.703825 6.959555 7.137223 6.835643 26 C 7.166914 7.728097 8.093888 8.394745 8.127370 27 C 8.372619 8.832749 9.065642 9.361681 9.184373 28 C 8.669423 9.043878 9.054453 9.244648 9.139900 29 C 7.830757 8.192839 8.061795 8.124716 8.018826 30 C 6.527834 6.990437 6.956069 6.995206 6.788720 31 C 10.029748 10.332838 10.260019 10.452305 10.416199 32 H 5.678975 6.343356 7.039226 6.656077 5.813222 33 H 5.513184 6.108121 5.996202 4.905795 3.913873 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393328 4.393469 3.716290 2.719982 37 H 5.619811 6.447358 7.277653 7.658513 7.171683 38 H 7.203195 7.825953 8.373803 8.753994 8.435841 39 H 9.221496 9.674604 9.978329 10.340749 10.172225 40 H 8.333598 8.617164 8.309211 8.278371 8.238838 41 H 5.998292 6.449391 6.271898 6.162904 5.940937 42 H 4.301862 5.233565 5.253075 4.242995 2.943950 43 H 4.682500 5.873572 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336531 7.344898 9.049778 9.480731 10.914472 33 H 5.013464 6.460476 8.788298 8.611406 9.788190 34 H 2.957256 3.082340 4.330640 4.711491 6.048840 35 H 4.911963 5.352013 6.820736 6.401358 7.109062 36 H 1.084771 2.124516 4.474396 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477270 6.206924 7.349717 43 H 3.055407 4.069637 6.033440 6.079957 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647946 12.780754 11.405856 33 H 11.075549 12.195846 12.177300 11.026030 9.778402 34 H 6.957544 8.235202 8.702311 8.003033 6.681364 35 H 8.179930 9.038529 8.958997 7.997402 7.017636 36 H 6.266683 7.325068 7.300059 6.200680 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736907 9.744168 8.637508 7.372440 43 H 8.475215 9.679308 9.902807 8.966643 7.654553 31 32 33 34 35 31 C 0.000000 32 H 15.059209 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093409 5.613446 6.080096 0.000000 35 H 10.079096 8.068045 6.990114 4.187498 0.000000 36 H 8.614026 6.907116 4.888420 3.966267 5.163317 37 H 6.629583 9.734657 9.760880 5.038968 7.636624 38 H 4.579474 11.774135 11.296486 6.834160 8.512016 39 H 2.673054 14.055446 13.177921 9.004505 9.926993 40 H 2.673625 13.260584 11.199749 8.624856 8.188776 41 H 4.594424 10.786812 8.888494 6.298070 6.382674 42 H 11.046241 5.198020 2.576386 4.787133 6.238437 43 H 11.257252 4.795946 3.547655 4.770928 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630414 2.244215 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093075 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479695 8.880028 10.713769 8.884007 43 H 3.190410 6.906006 8.539507 10.563586 9.380950 41 42 43 41 H 0.000000 42 H 6.534163 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137753758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000023 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2572 1430. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2334 1500. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001070 0.000000231 -0.000000456 2 9 0.000000639 0.000002005 -0.000000415 3 9 0.000001532 -0.000000192 0.000000526 4 8 -0.000000618 -0.000000038 -0.000000003 5 1 -0.000000476 -0.000000060 -0.000000324 6 7 0.000000695 -0.000000388 0.000000551 7 7 0.000000052 -0.000000411 0.000000089 8 7 0.000000369 -0.000000543 0.000000328 9 7 -0.000000194 -0.000000227 -0.000000116 10 7 -0.000000495 -0.000000256 -0.000000002 11 6 0.000000290 -0.000000130 0.000000093 12 6 0.000000781 -0.000000609 0.000000452 13 6 0.000000207 -0.000000897 0.000000367 14 6 0.000000098 -0.000000170 0.000000063 15 6 0.000000415 -0.000000017 0.000000117 16 6 0.000000207 0.000000944 -0.000000259 17 6 0.000000874 0.000001529 -0.000000162 18 6 0.000001202 0.000001103 0.000000114 19 6 0.000001305 0.000000901 0.000000323 20 6 0.000001272 0.000000157 0.000000518 21 6 0.000000039 -0.000000323 0.000000170 22 6 -0.000000286 -0.000000075 -0.000000124 23 6 -0.000001280 0.000000085 -0.000000481 24 6 -0.000000721 -0.000000076 -0.000000255 25 6 -0.000000708 -0.000000137 -0.000000228 26 6 -0.000001180 0.000000015 -0.000000353 27 6 -0.000001049 0.000000007 -0.000000467 28 6 -0.000000569 -0.000000138 -0.000000128 29 6 -0.000000158 -0.000000428 0.000000065 30 6 -0.000000168 -0.000000140 0.000000109 31 6 -0.000000476 -0.000000371 -0.000000313 32 1 0.000000064 0.000000075 0.000000002 33 1 0.000001218 -0.000000883 0.000000758 34 1 -0.000000137 0.000000997 -0.000000380 35 1 0.000001683 0.000001588 0.000000081 36 1 0.000000406 -0.000000605 0.000000333 37 1 -0.000001660 0.000000284 -0.000000716 38 1 -0.000001552 0.000000182 -0.000000664 39 1 -0.000001454 0.000000079 -0.000000608 40 1 0.000000299 -0.000000490 0.000000263 41 1 0.000000190 -0.000000397 0.000000219 42 1 0.000000617 -0.000001016 0.000000573 43 1 -0.000000203 -0.000001164 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000058 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 59 DE= -8.19D-12 DEPred=-5.05D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00234 0.00257 0.00359 0.00850 Eigenvalues --- 0.01225 0.01502 0.01589 0.01608 0.01826 Eigenvalues --- 0.01872 0.01929 0.01985 0.02034 0.02115 Eigenvalues --- 0.02128 0.02145 0.02173 0.02178 0.02211 Eigenvalues --- 0.02226 0.02235 0.02245 0.02299 0.02424 Eigenvalues --- 0.02457 0.02541 0.02593 0.02604 0.02817 Eigenvalues --- 0.02838 0.03722 0.04189 0.05260 0.05642 Eigenvalues --- 0.05757 0.05898 0.06566 0.06683 0.07531 Eigenvalues --- 0.08108 0.08521 0.09190 0.10246 0.12574 Eigenvalues --- 0.13032 0.14502 0.15791 0.15846 0.15947 Eigenvalues --- 0.15991 0.16001 0.16014 0.16019 0.16125 Eigenvalues --- 0.16735 0.17530 0.19486 0.20312 0.21122 Eigenvalues --- 0.22043 0.22470 0.22894 0.22959 0.24015 Eigenvalues --- 0.24055 0.24296 0.24517 0.24701 0.24995 Eigenvalues --- 0.25318 0.25842 0.26119 0.27238 0.28323 Eigenvalues --- 0.29342 0.29905 0.30968 0.32170 0.32394 Eigenvalues --- 0.33300 0.34244 0.34444 0.34985 0.35121 Eigenvalues --- 0.35295 0.35335 0.35386 0.35462 0.35482 Eigenvalues --- 0.35552 0.35703 0.35747 0.35789 0.35988 Eigenvalues --- 0.36024 0.36329 0.36871 0.40502 0.42438 Eigenvalues --- 0.42762 0.43973 0.45115 0.46049 0.46468 Eigenvalues --- 0.46924 0.48036 0.48428 0.49616 0.50474 Eigenvalues --- 0.51141 0.52098 0.52231 0.52771 0.54048 Eigenvalues --- 0.54665 0.56429 0.58042 0.59338 0.61440 Eigenvalues --- 0.65101 0.67565 1.32761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.70161474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14512 0.85488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 0.00000 1.99832 A10 2.15903 0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 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2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 -0.00000 0.00000 2.11704 A43 2.10206 -0.00000 -0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 0.00000 2.18887 A45 2.02737 -0.00000 -0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 -0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 -0.00000 0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 -0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 -0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 -0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 -0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 -0.00000 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3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00001 -0.00000 0.00000 -0.81198 D6 1.73866 -0.00000 0.00001 -0.00001 0.00000 1.73866 D7 2.95991 -0.00000 0.00001 -0.00001 0.00000 2.95991 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 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D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000011 0.000004 NO Predicted change in Energy=-1.452942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714829 5.283726 7.309064 2 9 0 -1.130373 7.886316 3.768928 3 9 0 3.826268 9.716508 3.933265 4 8 0 3.137644 5.680848 4.877203 5 1 0 3.380813 5.430048 3.960010 6 7 0 5.335956 7.391612 0.973724 7 7 0 4.510239 5.992807 2.527541 8 7 0 5.002901 7.110387 3.114383 9 7 0 2.012577 7.549081 8.470226 10 7 0 -0.431821 9.366590 15.445787 11 6 0 4.730230 6.212094 1.245466 12 6 0 5.485307 7.930073 2.170498 13 6 0 4.930811 7.266216 4.557773 14 6 0 3.525323 6.992672 5.056352 15 6 0 2.377724 8.046682 4.914708 16 6 0 1.040002 7.523727 4.556919 17 6 0 0.084629 8.353359 4.103959 18 6 0 0.277548 9.784792 4.203512 19 6 0 1.553428 10.216489 4.185621 20 6 0 2.587024 9.398805 4.376360 21 6 0 3.030349 7.621053 6.288094 22 6 0 2.280744 6.932596 7.358754 23 6 0 1.075180 5.487424 8.887489 24 6 0 1.326180 6.745621 9.353970 25 6 0 0.940860 7.293135 10.667807 26 6 0 0.253401 6.519214 11.609366 27 6 0 -0.101812 7.047224 12.837625 28 6 0 0.228709 8.370370 13.146675 29 6 0 0.915464 9.153484 12.215186 30 6 0 1.265627 8.614962 10.988934 31 6 0 -0.136874 8.921817 14.418772 32 1 0 4.443809 5.496638 0.488041 33 1 0 5.924483 8.890461 2.396128 34 1 0 0.834943 6.468744 4.676344 35 1 0 -0.580571 10.403749 4.459092 36 1 0 3.635173 8.426708 6.690384 37 1 0 0.561154 4.674033 9.376902 38 1 0 -0.009887 5.491670 11.387345 39 1 0 -0.634168 6.439742 13.560159 40 1 0 1.171416 10.179012 12.455075 41 1 0 1.797444 9.215146 10.261717 42 1 0 5.269823 8.266247 4.808501 43 1 0 5.592492 6.534113 5.027342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958502 5.286293 0.000000 4 O 2.845356 4.930347 4.201401 0.000000 5 H 3.743404 5.140093 4.309627 0.981466 0.000000 6 N 7.595543 7.061962 4.055020 4.795461 4.072864 7 N 5.583912 6.078069 4.038543 2.739023 1.908996 8 N 5.634132 6.216714 2.974374 2.937737 2.483907 9 N 2.562965 5.665162 5.345206 4.203080 5.167633 10 N 9.353297 11.791023 12.279736 11.748223 12.726179 11 C 6.835329 6.596783 4.508030 4.001008 3.130698 12 C 6.901052 6.806181 3.008506 4.230459 3.725771 13 C 4.673586 6.143676 2.759341 2.414720 2.476152 14 C 3.357543 4.912389 2.961617 1.379591 1.914326 15 C 3.715682 3.693951 2.418642 2.485167 2.960475 16 C 3.612105 2.337290 3.600071 2.810496 3.196747 17 C 4.727885 1.344100 3.985871 4.130511 4.408095 18 C 5.654187 2.403188 3.559650 5.047412 5.352882 19 C 5.840728 3.578565 2.340825 4.853871 5.128377 20 C 5.127900 4.059019 1.353881 3.791732 4.068720 21 C 2.869856 4.871157 3.251098 2.401358 3.216101 22 C 1.743991 5.043029 4.676835 2.908478 3.875470 23 C 1.715246 6.067850 7.070924 4.513708 5.440522 24 C 2.543586 6.207135 6.667882 4.945360 5.920055 25 C 3.989726 7.227475 7.717018 6.399721 7.376924 26 C 4.706889 8.078135 9.050447 7.371820 8.335445 27 C 6.080715 9.165330 10.091705 8.702262 9.672434 28 C 6.768577 9.488074 9.982056 9.169493 10.147713 29 C 6.299528 8.782393 8.796589 8.416845 9.385620 30 C 4.984011 7.642004 7.586353 7.033259 8.001467 31 C 8.198321 10.746092 11.237610 10.595654 11.573776 32 H 7.349763 6.895382 5.482539 4.583094 3.631661 33 H 7.407203 7.256987 2.729038 4.921770 4.570606 34 H 3.018225 2.587543 4.477517 2.442039 2.841387 35 H 6.293317 2.667597 4.490993 6.025424 6.378036 36 H 3.734813 5.615813 3.049886 3.327898 4.061972 37 H 2.445127 6.680523 8.106830 5.281975 6.153434 38 H 4.432862 8.064123 9.387685 7.233580 8.164922 39 H 6.777193 9.909944 11.104493 9.497168 10.454779 40 H 7.123241 9.273825 8.937751 9.029046 9.979991 41 H 4.917424 7.245289 6.664593 6.578783 7.519677 42 H 5.271264 6.495195 2.225567 3.351894 3.511741 43 H 4.669689 6.972013 3.800552 2.603245 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631426 6.149759 0.000000 10 N 15.703771 14.236835 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833922 15.435244 12 C 1.320800 2.198008 1.339970 7.203581 14.605112 13 C 3.609055 2.433165 1.453566 4.889110 12.317396 14 C 4.483905 2.892175 2.443018 3.775252 11.368150 15 C 4.971078 3.803234 3.318037 3.608690 10.979040 16 C 5.595710 4.301702 4.237491 4.032433 11.141358 17 C 6.188681 5.257692 5.168524 4.840261 11.398702 18 C 6.461141 5.924839 5.537834 5.119919 11.272393 19 C 5.709968 5.415852 4.763851 5.067911 11.465378 20 C 4.812835 4.326397 3.558919 4.528930 11.473739 21 C 5.797499 4.356951 3.771495 2.408888 9.944690 22 C 7.093210 5.403191 5.045436 1.298976 8.870313 23 C 9.187373 7.245963 7.168664 2.302879 7.767256 24 C 9.312579 7.570013 7.251466 1.377567 6.860779 25 C 10.644333 8.983054 8.578332 2.458343 5.386331 26 C 11.819912 10.043770 9.750485 3.742930 4.826511 27 C 13.055270 11.343749 10.981962 4.878183 3.505835 28 C 13.237171 11.694029 11.181563 5.072068 2.591268 29 C 12.207187 10.805681 10.183614 4.219299 3.506762 30 C 10.879734 9.433895 8.845310 2.835124 4.828024 31 C 14.596668 13.098708 12.549413 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592945 16.201311 33 H 2.148521 3.227035 2.129288 7.348263 14.523185 34 H 5.900865 4.283885 4.497032 4.116733 11.224220 35 H 7.498403 7.007400 6.620395 5.564417 11.036544 36 H 6.053453 4.900906 4.048600 2.563374 9.699531 37 H 10.039789 8.015496 8.055065 3.345832 7.735468 38 H 11.858808 9.958855 9.807659 4.102789 5.627077 39 H 13.963051 12.181270 11.888672 5.843227 3.487547 40 H 12.527347 11.279538 10.552026 4.848000 3.489235 41 H 10.105106 8.806828 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119050 43 H 4.151258 2.777281 2.083056 5.069458 12.363627 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612258 1.516181 0.000000 15 C 4.728989 4.147452 2.693471 1.564603 0.000000 16 C 5.128732 5.061705 3.899322 2.590034 1.480201 17 C 5.859830 5.751936 4.987315 3.820589 2.451459 18 C 6.429665 5.890151 5.302979 4.367072 2.817369 19 C 5.896759 4.974745 4.499925 3.878084 2.432919 20 C 4.954893 3.927218 3.173986 2.670632 1.470328 21 C 5.504804 4.803843 2.594548 1.468690 1.579008 22 C 6.625058 6.179173 3.870356 2.617946 2.687741 23 C 8.502061 8.398435 6.064357 4.790259 4.901980 24 C 8.810224 8.384720 6.022283 4.833920 4.744001 25 C 10.213153 9.657223 7.297462 6.185318 5.977504 26 C 11.293659 10.883730 8.494771 7.339729 7.187791 27 C 12.586668 12.074059 9.691811 8.585294 8.361795 28 C 12.905837 12.177937 9.853840 8.844153 8.514007 29 C 11.980775 11.102970 8.849902 7.920187 7.527296 30 C 10.616611 9.799979 7.524130 6.552372 6.201284 31 C 14.302703 13.513427 11.209895 10.236611 9.869970 32 H 1.080558 3.136397 4.464448 4.893997 5.510610 33 H 3.150224 1.079875 2.880671 4.053932 4.431107 34 H 5.197120 5.480933 4.174465 2.767138 2.219658 35 H 7.490125 6.939136 6.342648 5.371269 3.809838 36 H 5.979197 4.909074 2.751990 2.176829 2.208760 37 H 9.266449 9.315650 7.002665 5.729706 5.880974 38 H 11.218085 11.004236 8.614091 7.404875 7.356887 39 H 13.434294 13.015123 10.615790 9.482712 9.295029 40 H 12.411967 11.377166 9.218721 8.392540 7.928376 41 H 9.945469 8.984407 6.793475 5.917836 5.503866 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892272 3.181470 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739516 4.074943 3.652119 2.647955 22 C 3.120762 4.175545 4.701421 4.624036 3.882096 23 C 4.785562 5.663650 6.406499 6.685831 6.159128 24 C 4.868166 5.629287 6.071524 6.229799 5.779768 25 C 6.116041 6.703828 6.959558 7.137225 6.835643 26 C 7.166923 7.728111 8.093902 8.394754 8.127375 27 C 8.372627 8.832760 9.065654 9.361689 9.184377 28 C 8.669424 9.043880 9.054454 9.244649 9.139900 29 C 7.830751 8.192831 8.061786 8.124708 8.018821 30 C 6.527827 6.990427 6.956059 6.995198 6.788714 31 C 10.029748 10.332839 10.260020 10.452305 10.416198 32 H 5.678976 6.343357 7.039228 6.656080 5.813225 33 H 5.513178 6.108114 5.996194 4.905788 3.913868 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393328 4.393469 3.716290 2.719981 37 H 5.619812 6.447359 7.277654 7.658513 7.171683 38 H 7.203210 7.825976 8.373826 8.754010 8.435850 39 H 9.221507 9.674622 9.978347 10.340762 10.172232 40 H 8.333587 8.617148 8.309193 8.278358 8.238829 41 H 5.998278 6.449371 6.271876 6.162887 5.940926 42 H 4.301862 5.233565 5.253076 4.242996 2.943951 43 H 4.682500 5.873572 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336531 7.344898 9.049777 9.480731 10.914472 33 H 5.013462 6.460474 8.788297 8.611404 9.788188 34 H 2.957256 3.082341 4.330640 4.711492 6.048841 35 H 4.911964 5.352015 6.820738 6.401361 7.109066 36 H 1.084771 2.124516 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725191 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477270 6.206924 7.349717 43 H 3.055407 4.069637 6.033440 6.079956 7.350418 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250630 13.647946 12.780754 11.405856 33 H 11.075546 12.195843 12.177299 11.026030 9.778402 34 H 6.957552 8.235208 8.702311 8.003027 6.681358 35 H 8.179947 9.038544 8.959000 7.997391 7.017624 36 H 6.266682 7.325067 7.300060 6.200682 4.911998 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736904 9.744169 8.637512 7.372445 43 H 8.475208 9.679302 9.902807 8.966649 7.654559 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093409 5.613447 6.080091 0.000000 35 H 10.079098 8.068047 6.990106 4.187498 0.000000 36 H 8.614027 6.907117 4.888419 3.966267 5.163318 37 H 6.629583 9.734657 9.760879 5.038967 7.636625 38 H 4.579474 11.774135 11.296481 6.834175 8.512043 39 H 2.673054 14.055446 13.177917 9.004515 9.927016 40 H 2.673625 13.260584 11.199751 8.624846 8.188755 41 H 4.594424 10.786812 8.888496 6.298057 6.382648 42 H 11.046242 5.198020 2.576386 4.787133 6.238439 43 H 11.257252 4.795945 3.547658 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630411 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509403 6.336589 4.950424 4.296916 0.000000 41 H 4.093080 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880022 10.713764 8.884014 43 H 3.190411 6.906007 8.539495 10.563577 9.380960 41 42 43 41 H 0.000000 42 H 6.534171 0.000000 43 H 6.999215 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137719129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000016 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2080 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2759 1237. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001081 0.000000081 -0.000000434 2 9 0.000000607 0.000001980 -0.000000423 3 9 0.000001452 -0.000000216 0.000000544 4 8 -0.000000531 -0.000000081 -0.000000205 5 1 -0.000000518 -0.000000027 -0.000000178 6 7 0.000000819 -0.000000339 0.000000427 7 7 -0.000000043 -0.000000282 0.000000058 8 7 0.000000378 -0.000000566 0.000000305 9 7 -0.000000285 -0.000000210 -0.000000029 10 7 -0.000000460 -0.000000323 -0.000000130 11 6 0.000000205 -0.000000238 0.000000221 12 6 0.000000806 -0.000000673 0.000000549 13 6 0.000000184 -0.000000847 0.000000327 14 6 -0.000000014 -0.000000265 0.000000080 15 6 0.000000544 0.000000145 0.000000089 16 6 0.000000244 0.000000957 -0.000000198 17 6 0.000000777 0.000001324 -0.000000169 18 6 0.000001371 0.000001322 0.000000100 19 6 0.000001474 0.000000777 0.000000312 20 6 0.000001131 0.000000214 0.000000465 21 6 0.000000093 -0.000000273 0.000000147 22 6 -0.000000317 -0.000000100 -0.000000077 23 6 -0.000001187 0.000000178 -0.000000537 24 6 -0.000000735 -0.000000037 -0.000000254 25 6 -0.000000688 -0.000000094 -0.000000231 26 6 -0.000001171 0.000000063 -0.000000527 27 6 -0.000001165 -0.000000035 -0.000000434 28 6 -0.000000568 -0.000000229 -0.000000187 29 6 -0.000000025 -0.000000307 0.000000060 30 6 -0.000000131 -0.000000358 0.000000042 31 6 -0.000000566 -0.000000208 0.000000014 32 1 0.000000042 0.000000083 -0.000000023 33 1 0.000001238 -0.000000888 0.000000789 34 1 -0.000000149 0.000000960 -0.000000398 35 1 0.000001617 0.000001604 0.000000092 36 1 0.000000400 -0.000000592 0.000000367 37 1 -0.000001640 0.000000284 -0.000000728 38 1 -0.000001624 0.000000216 -0.000000685 39 1 -0.000001528 0.000000118 -0.000000617 40 1 0.000000356 -0.000000518 0.000000317 41 1 0.000000258 -0.000000418 0.000000241 42 1 0.000000602 -0.000000999 0.000000583 43 1 -0.000000170 -0.000001186 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000054 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 60 DE= -5.00D-12 DEPred=-1.45D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00060 0.00208 0.00344 0.00413 0.00916 Eigenvalues --- 0.01226 0.01508 0.01546 0.01639 0.01825 Eigenvalues --- 0.01872 0.01932 0.01993 0.02046 0.02117 Eigenvalues --- 0.02129 0.02163 0.02174 0.02181 0.02213 Eigenvalues --- 0.02226 0.02235 0.02251 0.02310 0.02434 Eigenvalues --- 0.02472 0.02544 0.02596 0.02606 0.02831 Eigenvalues --- 0.02880 0.03618 0.03902 0.05254 0.05647 Eigenvalues --- 0.05758 0.05887 0.06560 0.06685 0.07527 Eigenvalues --- 0.08096 0.08458 0.09209 0.10268 0.12492 Eigenvalues --- 0.12959 0.14064 0.15605 0.15856 0.15882 Eigenvalues --- 0.15979 0.16001 0.16003 0.16016 0.16096 Eigenvalues --- 0.16405 0.17585 0.19085 0.20371 0.21157 Eigenvalues --- 0.21986 0.22351 0.22867 0.22951 0.23943 Eigenvalues --- 0.24027 0.24240 0.24408 0.24617 0.24989 Eigenvalues --- 0.25308 0.25851 0.26120 0.26820 0.27760 Eigenvalues --- 0.29154 0.29863 0.30673 0.32069 0.32462 Eigenvalues --- 0.33271 0.34251 0.34409 0.34974 0.35090 Eigenvalues --- 0.35177 0.35319 0.35353 0.35426 0.35469 Eigenvalues --- 0.35490 0.35638 0.35720 0.35793 0.35880 Eigenvalues --- 0.36000 0.36325 0.36876 0.40542 0.42248 Eigenvalues --- 0.42762 0.43280 0.44251 0.46040 0.46353 Eigenvalues --- 0.46938 0.47817 0.48369 0.48938 0.49697 Eigenvalues --- 0.51158 0.51371 0.52094 0.52837 0.53466 Eigenvalues --- 0.54192 0.56351 0.56956 0.58871 0.60688 Eigenvalues --- 0.64994 0.67585 1.34647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.55038909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44958 0.55042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 -0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 -0.00000 0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 -0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A28 1.94447 -0.00000 -0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 -0.00000 -0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 -0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 -0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 -0.00000 -0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 -0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 -0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 0.00000 2.02737 A46 2.14872 -0.00000 -0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A48 1.93936 -0.00000 -0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 0.00000 1.93407 A53 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 -0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 -0.00000 0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 -0.00000 -0.00000 0.00001 0.00001 -0.81197 D6 1.73866 0.00000 -0.00000 0.00001 0.00001 1.73867 D7 2.95991 -0.00000 -0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 -0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 -0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 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D54 3.05221 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50200 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 -0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 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0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000014 0.000004 NO Predicted change in Energy=-1.448429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714827 5.283727 7.309061 2 9 0 -1.130377 7.886314 3.768932 3 9 0 3.826260 9.716513 3.933260 4 8 0 3.137646 5.680851 4.877201 5 1 0 3.380824 5.430046 3.960011 6 7 0 5.335951 7.391609 0.973723 7 7 0 4.510264 5.992794 2.527548 8 7 0 5.002904 7.110387 3.114384 9 7 0 2.012576 7.549082 8.470224 10 7 0 -0.431813 9.366588 15.445789 11 6 0 4.730249 6.212079 1.245472 12 6 0 5.485292 7.930078 2.170494 13 6 0 4.930811 7.266222 4.557773 14 6 0 3.525323 6.992675 5.056350 15 6 0 2.377722 8.046683 4.914706 16 6 0 1.040000 7.523726 4.556917 17 6 0 0.084625 8.353358 4.103963 18 6 0 0.277541 9.784791 4.203520 19 6 0 1.553420 10.216489 4.185626 20 6 0 2.587018 9.398808 4.376360 21 6 0 3.030347 7.621055 6.288092 22 6 0 2.280743 6.932598 7.358752 23 6 0 1.075178 5.487425 8.887486 24 6 0 1.326178 6.745622 9.353967 25 6 0 0.940859 7.293135 10.667806 26 6 0 0.253385 6.519220 11.609357 27 6 0 -0.101825 7.047229 12.837617 28 6 0 0.228713 8.370369 13.146675 29 6 0 0.915482 9.153478 12.215192 30 6 0 1.265644 8.614956 10.988940 31 6 0 -0.136868 8.921816 14.418773 32 1 0 4.443842 5.496614 0.488050 33 1 0 5.924449 8.890476 2.396119 34 1 0 0.834944 6.468742 4.676338 35 1 0 -0.580578 10.403746 4.459106 36 1 0 3.635169 8.426711 6.690382 37 1 0 0.561153 4.674034 9.376899 38 1 0 -0.009918 5.491681 11.387330 39 1 0 -0.634194 6.439751 13.560146 40 1 0 1.171448 10.179001 12.455087 41 1 0 1.797472 9.215136 10.261728 42 1 0 5.269818 8.266256 4.808497 43 1 0 5.592494 6.534125 5.027347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234611 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845358 4.930350 4.201403 0.000000 5 H 3.743406 5.140107 4.309632 0.981466 0.000000 6 N 7.595539 7.061963 4.055023 4.795455 4.072858 7 N 5.583915 6.078099 4.038561 2.739025 1.908997 8 N 5.634133 6.216722 2.974381 2.937735 2.483904 9 N 2.562965 5.665159 5.345208 4.203081 5.167634 10 N 9.353297 11.791022 12.279738 11.748223 12.726180 11 C 6.835329 6.596806 4.508044 4.001006 3.130695 12 C 6.901047 6.806174 3.008502 4.230453 3.725764 13 C 4.673588 6.143678 2.759343 2.414721 2.476150 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960480 16 C 3.612102 2.337290 3.600070 2.810497 3.196757 17 C 4.727880 1.344100 3.985871 4.130513 4.408107 18 C 5.654180 2.403188 3.559650 5.047413 5.352894 19 C 5.840723 3.578564 2.340826 4.853871 5.128387 20 C 5.127898 4.059019 1.353881 3.791733 4.068727 21 C 2.869856 4.871155 3.251100 2.401358 3.216103 22 C 1.743991 5.043026 4.676837 2.908478 3.875471 23 C 1.715246 6.067844 7.070926 4.513709 5.440524 24 C 2.543586 6.207130 6.667883 4.945360 5.920057 25 C 3.989726 7.227471 7.717020 6.399721 7.376926 26 C 4.706889 8.078119 9.050447 7.371821 8.335446 27 C 6.080715 9.165316 10.091705 8.702263 9.672436 28 C 6.768577 9.488071 9.982058 9.169493 10.147714 29 C 6.299528 8.782400 8.796592 8.416844 9.385620 30 C 4.984011 7.642012 7.586356 7.033258 8.001467 31 C 8.198321 10.746089 11.237612 10.595654 11.573777 32 H 7.349764 6.895417 5.482557 4.583093 3.631660 33 H 7.407196 7.256965 2.729018 4.921762 4.570598 34 H 3.018226 2.587543 4.477516 2.442040 2.841394 35 H 6.293307 2.667598 4.490994 6.025424 6.378048 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680517 8.106832 5.281976 6.153436 38 H 4.432862 8.064098 9.387684 7.233582 8.164924 39 H 6.777194 9.909924 11.104492 9.497170 10.454781 40 H 7.123241 9.273840 8.937755 9.029045 9.979991 41 H 4.917423 7.245306 6.664598 6.578782 7.519677 42 H 5.271267 6.495194 2.225567 3.351894 3.511739 43 H 4.669691 6.972017 3.800553 2.603248 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631431 6.149759 0.000000 10 N 15.703769 14.236838 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203577 14.605107 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483901 2.892181 2.443018 3.775252 11.368149 15 C 4.971075 3.803251 3.318040 3.608691 10.979041 16 C 5.595707 4.301724 4.237495 4.032434 11.141360 17 C 6.188683 5.257721 5.168532 4.840258 11.398700 18 C 6.461148 5.924869 5.537844 5.119913 11.272386 19 C 5.709975 5.415880 4.763861 5.067906 11.465372 20 C 4.812839 4.326420 3.558926 4.528929 11.473737 21 C 5.797498 4.356958 3.771496 2.408888 9.944690 22 C 7.093207 5.403196 5.045437 1.298976 8.870312 23 C 9.187369 7.245966 7.168664 2.302879 7.767256 24 C 9.312576 7.570017 7.251467 1.377567 6.860779 25 C 10.644330 8.983058 8.578332 2.458342 5.386331 26 C 11.819910 10.043774 9.750486 3.742930 4.826511 27 C 13.055267 11.343753 10.981963 4.878183 3.505835 28 C 13.237169 11.694033 11.181562 5.072068 2.591268 29 C 12.207185 10.805685 10.183611 4.219299 3.506762 30 C 10.879732 9.433899 8.845308 2.835123 4.828024 31 C 14.596666 13.098711 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592950 16.201317 33 H 2.148521 3.227035 2.129288 7.348255 14.523176 34 H 5.900857 4.283901 4.497033 4.116737 11.224227 35 H 7.498412 7.007431 6.620405 5.564407 11.036532 36 H 6.053453 4.900911 4.048601 2.563373 9.699529 37 H 10.039785 8.015498 8.055065 3.345832 7.735468 38 H 11.858805 9.958860 9.807661 4.102789 5.627076 39 H 13.963048 12.181274 11.888674 5.843227 3.487547 40 H 12.527345 11.279541 10.552022 4.848000 3.489235 41 H 10.105104 8.806831 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119047 43 H 4.151260 2.777274 2.083055 5.069454 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539145 0.000000 14 C 4.072343 3.612253 1.516181 0.000000 15 C 4.728999 4.147444 2.693470 1.564603 0.000000 16 C 5.128745 5.061696 3.899323 2.590035 1.480202 17 C 5.859852 5.751928 4.987317 3.820590 2.451459 18 C 6.429692 5.890147 5.302981 4.367072 2.817369 19 C 5.896783 4.974741 4.499926 3.878085 2.432919 20 C 4.954910 3.927213 3.173987 2.670632 1.470328 21 C 5.504807 4.803839 2.594547 1.468690 1.579008 22 C 6.625060 6.179169 3.870355 2.617946 2.687741 23 C 8.502061 8.398431 6.064358 4.790259 4.901979 24 C 8.810225 8.384716 6.022282 4.833920 4.744001 25 C 10.213155 9.657219 7.297461 6.185318 5.977505 26 C 11.293661 10.883727 8.494773 7.339730 7.187789 27 C 12.586670 12.074056 9.691811 8.585295 8.361793 28 C 12.905840 12.177933 9.853838 8.844153 8.514008 29 C 11.980778 11.102965 8.849897 7.920186 7.527300 30 C 10.616614 9.799974 7.524124 6.552371 6.201288 31 C 14.302705 13.513422 11.209892 10.236610 9.869970 32 H 1.080558 3.136397 4.464447 4.894001 5.510625 33 H 3.150224 1.079874 2.880671 4.053923 4.431089 34 H 5.197126 5.480921 4.174465 2.767138 2.219658 35 H 7.490153 6.939132 6.342649 5.371268 3.809837 36 H 5.979201 4.909072 2.751989 2.176829 2.208760 37 H 9.266448 9.315645 7.002666 5.729707 5.880973 38 H 11.218085 11.004234 8.614095 7.404877 7.356882 39 H 13.434295 13.015120 10.615792 9.482713 9.295025 40 H 12.411971 11.377160 9.218713 8.392539 7.928381 41 H 9.945472 8.984401 6.793466 5.917834 5.503873 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892269 3.181475 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652116 2.647955 22 C 3.120762 4.175542 4.701416 4.624032 3.882095 23 C 4.785560 5.663644 6.406490 6.685825 6.159126 24 C 4.868166 5.629282 6.071515 6.229792 5.779766 25 C 6.116041 6.703823 6.959549 7.137218 6.835641 26 C 7.166918 7.728097 8.093884 8.394741 8.127369 27 C 8.372622 8.832749 9.065638 9.361677 9.184371 28 C 8.669426 9.043877 9.054446 9.244642 9.139898 29 C 7.830758 8.192836 8.061787 8.124708 8.018823 30 C 6.527834 6.990433 6.956061 6.995199 6.788717 31 C 10.029750 10.332837 10.260012 10.452299 10.416197 32 H 5.678997 6.343389 7.039265 6.656112 5.813249 33 H 5.513157 6.108092 5.996172 4.905767 3.913847 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619810 6.447353 7.277645 7.658506 7.171681 38 H 7.203199 7.825955 8.373801 8.753992 8.435841 39 H 9.221500 9.674605 9.978326 10.340746 10.172224 40 H 8.333598 8.617160 8.309201 8.278363 8.238834 41 H 5.998291 6.449386 6.271888 6.162896 5.940932 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284446 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336537 7.344902 9.049779 9.480735 10.914476 33 H 5.013453 6.460466 8.788290 8.611397 9.788180 34 H 2.957258 3.082344 4.330642 4.711496 6.048845 35 H 4.911958 5.352006 6.820725 6.401348 7.109052 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349717 43 H 3.055404 4.069635 6.033440 6.079953 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647951 12.780760 11.405862 33 H 11.075540 12.195837 12.177290 11.026020 9.778393 34 H 6.957551 8.235209 8.702317 8.003038 6.681368 35 H 8.179922 9.038521 8.958986 7.997389 7.017623 36 H 6.266682 7.325066 7.300058 6.200678 4.911994 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736906 9.744167 8.637507 7.372440 43 H 8.475209 9.679302 9.902800 8.966637 7.654547 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464204 4.165480 0.000000 34 H 10.093415 5.613460 6.080071 0.000000 35 H 10.079086 8.068087 6.990085 4.187498 0.000000 36 H 8.614025 6.907123 4.888413 3.966268 5.163311 37 H 6.629583 9.734657 9.760872 5.038970 7.636611 38 H 4.579474 11.774136 11.296477 6.834168 8.512010 39 H 2.673054 14.055448 13.177912 9.004513 9.926986 40 H 2.673625 13.260591 11.199740 8.624859 8.188762 41 H 4.594424 10.786819 8.888485 6.298073 6.382659 42 H 11.046240 5.198020 2.576386 4.787131 6.238435 43 H 11.257245 4.795940 3.547668 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630413 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509398 6.336589 4.950424 4.296916 0.000000 41 H 4.093074 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880028 10.713768 8.884006 43 H 3.190406 6.906008 8.539502 10.563580 9.380944 41 42 43 41 H 0.000000 42 H 6.534163 0.000000 43 H 6.999198 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135479233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2387 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3409 2669. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001038 0.000000120 -0.000000462 2 9 0.000000580 0.000001969 -0.000000454 3 9 0.000001369 -0.000000233 0.000000611 4 8 -0.000000508 -0.000000157 -0.000000297 5 1 -0.000000545 -0.000000002 -0.000000105 6 7 0.000000849 -0.000000457 0.000000458 7 7 -0.000000242 -0.000000206 0.000000070 8 7 0.000000326 -0.000000624 0.000000387 9 7 -0.000000234 -0.000000162 -0.000000006 10 7 -0.000000570 -0.000000154 0.000000223 11 6 0.000000231 -0.000000127 0.000000065 12 6 0.000000961 -0.000000680 0.000000526 13 6 0.000000252 -0.000000790 0.000000378 14 6 0.000000019 -0.000000200 0.000000184 15 6 0.000000453 0.000000245 0.000000013 16 6 0.000000411 0.000000862 -0.000000137 17 6 0.000000693 0.000001383 -0.000000155 18 6 0.000001392 0.000001276 0.000000092 19 6 0.000001684 0.000000729 0.000000360 20 6 0.000001071 0.000000220 0.000000350 21 6 0.000000143 -0.000000285 0.000000182 22 6 -0.000000401 -0.000000150 -0.000000114 23 6 -0.000001230 0.000000121 -0.000000514 24 6 -0.000000723 -0.000000050 -0.000000283 25 6 -0.000000673 -0.000000098 -0.000000243 26 6 -0.000001152 0.000000002 -0.000000412 27 6 -0.000001082 0.000000070 -0.000000358 28 6 -0.000000594 -0.000000160 -0.000000086 29 6 -0.000000177 -0.000000380 0.000000152 30 6 -0.000000176 -0.000000242 0.000000031 31 6 -0.000000397 -0.000000494 -0.000000576 32 1 -0.000000023 0.000000099 -0.000000011 33 1 0.000001265 -0.000000916 0.000000787 34 1 -0.000000168 0.000000963 -0.000000371 35 1 0.000001567 0.000001627 0.000000040 36 1 0.000000397 -0.000000617 0.000000346 37 1 -0.000001638 0.000000298 -0.000000734 38 1 -0.000001536 0.000000191 -0.000000667 39 1 -0.000001443 0.000000097 -0.000000616 40 1 0.000000286 -0.000000508 0.000000259 41 1 0.000000191 -0.000000405 0.000000202 42 1 0.000000613 -0.000000997 0.000000573 43 1 -0.000000205 -0.000001179 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000078 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 61 DE= 4.23D-11 DEPred=-1.45D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00040 0.00161 0.00250 0.00516 0.00844 Eigenvalues --- 0.01227 0.01514 0.01555 0.01630 0.01826 Eigenvalues --- 0.01878 0.01905 0.01983 0.02029 0.02110 Eigenvalues --- 0.02121 0.02139 0.02172 0.02180 0.02212 Eigenvalues --- 0.02226 0.02235 0.02246 0.02301 0.02429 Eigenvalues --- 0.02484 0.02549 0.02569 0.02605 0.02803 Eigenvalues --- 0.02827 0.03801 0.04534 0.05196 0.05623 Eigenvalues --- 0.05752 0.05889 0.06560 0.06688 0.07519 Eigenvalues --- 0.08036 0.08484 0.09203 0.10253 0.12792 Eigenvalues --- 0.13368 0.14208 0.15709 0.15852 0.15930 Eigenvalues --- 0.15978 0.16001 0.16010 0.16016 0.16118 Eigenvalues --- 0.16386 0.17408 0.19269 0.20335 0.21121 Eigenvalues --- 0.22046 0.22609 0.22879 0.23001 0.24005 Eigenvalues --- 0.24025 0.24254 0.24429 0.24639 0.24991 Eigenvalues --- 0.25359 0.25867 0.26130 0.27535 0.28099 Eigenvalues --- 0.29193 0.29905 0.31267 0.32093 0.32245 Eigenvalues --- 0.33276 0.34252 0.34472 0.35001 0.35106 Eigenvalues --- 0.35255 0.35318 0.35367 0.35445 0.35477 Eigenvalues --- 0.35510 0.35658 0.35757 0.35791 0.35966 Eigenvalues --- 0.36006 0.36340 0.36839 0.40509 0.42423 Eigenvalues --- 0.42763 0.43658 0.44840 0.46045 0.46442 Eigenvalues --- 0.46934 0.48112 0.48439 0.49498 0.50261 Eigenvalues --- 0.51230 0.51769 0.52121 0.52851 0.53480 Eigenvalues --- 0.54723 0.56431 0.57323 0.58827 0.60982 Eigenvalues --- 0.65004 0.67613 1.33451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.38553399D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52824 0.47176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 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2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.05547 -0.00000 -0.00000 0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 -0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 -0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 -0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 -0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 -0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 -0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 -0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 -0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 0.00000 0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00000 -0.00000 3.13887 D5 -0.81197 -0.00000 -0.00000 -0.00000 -0.00001 -0.81198 D6 1.73867 -0.00000 -0.00001 -0.00001 -0.00001 1.73866 D7 2.95992 -0.00000 -0.00001 -0.00000 -0.00001 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 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-0.92706 D37 2.85158 0.00000 0.00000 -0.00000 0.00000 2.85158 D38 1.54332 0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 0.00000 -0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00001 -2.56441 D41 2.45189 -0.00000 -0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07202 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 -0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 -0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 -0.00000 0.00000 -2.86200 D48 0.29381 0.00000 0.00000 -0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 -0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 -0.00000 0.00000 2.30849 D52 -0.81889 0.00000 0.00000 -0.00000 0.00000 -0.81888 D53 0.04938 -0.00000 -0.00000 0.00000 -0.00000 0.04938 D54 3.05222 -0.00000 -0.00000 0.00000 -0.00000 3.05222 D55 -2.50199 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0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00002 0.00002 -0.10102 D76 3.01426 0.00000 0.00000 0.00002 0.00002 3.01427 D77 1.23577 0.00000 0.00000 0.00002 0.00002 1.23578 D78 -1.93212 0.00000 0.00000 0.00001 0.00001 -1.93211 D79 -2.69642 0.00000 0.00000 0.00002 0.00002 -2.69640 D80 0.41888 0.00000 0.00000 0.00001 0.00001 0.41890 D81 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D85 -3.13150 0.00000 0.00001 -0.00001 -0.00000 -3.13150 D86 0.01011 0.00000 0.00001 -0.00001 -0.00000 0.01011 D87 0.01005 0.00000 0.00001 -0.00001 -0.00000 0.01005 D88 -3.13152 0.00000 0.00001 -0.00001 -0.00000 -3.13153 D89 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.437441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714856 5.283715 7.309072 2 9 0 -1.130378 7.886319 3.768960 3 9 0 3.826263 9.716506 3.933255 4 8 0 3.137646 5.680847 4.877199 5 1 0 3.380812 5.430048 3.960004 6 7 0 5.335955 7.391612 0.973716 7 7 0 4.510230 5.992811 2.527533 8 7 0 5.002898 7.110388 3.114376 9 7 0 2.012581 7.549080 8.470225 10 7 0 -0.431845 9.366599 15.445773 11 6 0 4.730222 6.212097 1.245458 12 6 0 5.485309 7.930071 2.170491 13 6 0 4.930812 7.266215 4.557766 14 6 0 3.525326 6.992670 5.056350 15 6 0 2.377728 8.046681 4.914713 16 6 0 1.040002 7.523727 4.556932 17 6 0 0.084626 8.353360 4.103982 18 6 0 0.277547 9.784794 4.203536 19 6 0 1.553427 10.216489 4.185635 20 6 0 2.587024 9.398804 4.376363 21 6 0 3.030359 7.621050 6.288095 22 6 0 2.280755 6.932592 7.358756 23 6 0 1.075202 5.487416 8.887495 24 6 0 1.326189 6.745618 9.353970 25 6 0 0.940861 7.293134 10.667804 26 6 0 0.253390 6.519218 11.609358 27 6 0 -0.101829 7.047231 12.837614 28 6 0 0.228697 8.370375 13.146667 29 6 0 0.915464 9.153485 12.215182 30 6 0 1.265634 8.614959 10.988933 31 6 0 -0.136892 8.921825 14.418760 32 1 0 4.443796 5.496644 0.488032 33 1 0 5.924491 8.890456 2.396122 34 1 0 0.834944 6.468744 4.676356 35 1 0 -0.580570 10.403750 4.459125 36 1 0 3.635185 8.426703 6.690384 37 1 0 0.561184 4.674022 9.376911 38 1 0 -0.009904 5.491677 11.387335 39 1 0 -0.634195 6.439752 13.560144 40 1 0 1.171420 10.179011 12.455073 41 1 0 1.797459 9.215140 10.261720 42 1 0 5.269823 8.266247 4.808493 43 1 0 5.592496 6.534114 5.027333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234625 0.000000 3 F 5.958508 5.286291 0.000000 4 O 2.845357 4.930349 4.201401 0.000000 5 H 3.743405 5.140098 4.309624 0.981466 0.000000 6 N 7.595547 7.061982 4.055018 4.795462 4.072866 7 N 5.583910 6.078073 4.038536 2.739021 1.908994 8 N 5.634131 6.216722 2.974371 2.937737 2.483907 9 N 2.562965 5.665140 5.345210 4.203082 5.167634 10 N 9.353297 11.790978 12.279739 11.748226 12.726181 11 C 6.835330 6.596796 4.508024 4.001008 3.130698 12 C 6.901053 6.806198 3.008508 4.230461 3.725772 13 C 4.673582 6.143677 2.759341 2.414721 2.476152 14 C 3.357542 4.912389 2.961619 1.379591 1.914326 15 C 3.715688 3.693951 2.418642 2.485167 2.960475 16 C 3.612112 2.337290 3.600070 2.810497 3.196750 17 C 4.727893 1.344100 3.985870 4.130512 4.408098 18 C 5.654194 2.403189 3.559650 5.047413 5.352885 19 C 5.840734 3.578564 2.340825 4.853871 5.128378 20 C 5.127906 4.059019 1.353881 3.791732 4.068720 21 C 2.869856 4.871154 3.251103 2.401359 3.216102 22 C 1.743991 5.043022 4.676839 2.908480 3.875471 23 C 1.715246 6.067843 7.070929 4.513709 5.440523 24 C 2.543586 6.207114 6.667886 4.945361 5.920057 25 C 3.989726 7.227445 7.717022 6.399723 7.376926 26 C 4.706889 8.078095 9.050449 7.371822 8.335447 27 C 6.080716 9.165286 10.091707 8.702265 9.672436 28 C 6.768578 9.488034 9.982059 9.169495 10.147715 29 C 6.299528 8.782360 8.796593 8.416846 9.385621 30 C 4.984011 7.641977 7.586358 7.033260 8.001468 31 C 8.198322 10.746048 11.237613 10.595657 11.573778 32 H 7.349764 6.895394 5.482531 4.583093 3.631660 33 H 7.407205 7.257007 2.729046 4.921772 4.570607 34 H 3.018233 2.587543 4.477516 2.442040 2.841390 35 H 6.293325 2.667598 4.490993 6.025424 6.378039 36 H 3.734811 5.615811 3.049895 3.327899 4.061972 37 H 2.445126 6.680520 8.106835 5.281976 6.153435 38 H 4.432862 8.064081 9.387687 7.233583 8.164924 39 H 6.777194 9.909896 11.104494 9.497171 10.454782 40 H 7.123241 9.273795 8.937756 9.029047 9.979992 41 H 4.917423 7.245270 6.664599 6.578784 7.519677 42 H 5.271260 6.495195 2.225569 3.351894 3.511740 43 H 4.669682 6.972016 3.800553 2.603247 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201662 6.631426 6.149761 0.000000 10 N 15.703774 14.236835 13.663465 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320801 2.198007 1.339970 7.203585 14.605117 13 C 3.609055 2.433165 1.453565 4.889112 12.317403 14 C 4.483908 2.892173 2.443018 3.775253 11.368151 15 C 4.971084 3.803232 3.318038 3.608685 10.979031 16 C 5.595722 4.301703 4.237495 4.032420 11.141336 17 C 6.188698 5.257695 5.168530 4.840242 11.398667 18 C 6.461157 5.924840 5.537839 5.119901 11.272356 19 C 5.709980 5.415851 4.763854 5.067899 11.465354 20 C 4.812842 4.326394 3.558919 4.528926 11.473729 21 C 5.797503 4.356949 3.771495 2.408888 9.944691 22 C 7.093213 5.403190 5.045437 1.298976 8.870312 23 C 9.187376 7.245961 7.168663 2.302879 7.767256 24 C 9.312583 7.570012 7.251468 1.377567 6.860779 25 C 10.644336 8.983054 8.578334 2.458343 5.386331 26 C 11.819916 10.043771 9.750488 3.742930 4.826511 27 C 13.055273 11.343750 10.981966 4.878183 3.505835 28 C 13.237174 11.694030 11.181566 5.072068 2.591268 29 C 12.207190 10.805681 10.183616 4.219299 3.506762 30 C 10.879737 9.433894 8.845311 2.835123 4.828024 31 C 14.596672 13.098708 12.549416 6.472229 1.157401 32 H 2.150057 2.100038 3.132802 8.592944 16.201310 33 H 2.148521 3.227034 2.129287 7.348269 14.523192 34 H 5.900875 4.283886 4.497036 4.116721 11.224200 35 H 7.498421 7.007401 6.620400 5.564395 11.036496 36 H 6.053455 4.900904 4.048599 2.563377 9.699535 37 H 10.039792 8.015494 8.055064 3.345831 7.735468 38 H 11.858811 9.958857 9.807663 4.102789 5.627076 39 H 13.963055 12.181271 11.888677 5.843227 3.487546 40 H 12.527349 11.279537 10.552027 4.848000 3.489235 41 H 10.105109 8.806826 8.111063 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119056 43 H 4.151256 2.777284 2.083056 5.069463 12.363639 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612262 1.516181 0.000000 15 C 4.728991 4.147458 2.693469 1.564603 0.000000 16 C 5.128738 5.061716 3.899323 2.590034 1.480202 17 C 5.859840 5.751951 4.987316 3.820589 2.451459 18 C 6.429674 5.890166 5.302980 4.367072 2.817369 19 C 5.896763 4.974757 4.499925 3.878085 2.432919 20 C 4.954893 3.927226 3.173985 2.670632 1.470328 21 C 5.504804 4.803846 2.594546 1.468690 1.579008 22 C 6.625059 6.179176 3.870355 2.617946 2.687740 23 C 8.502062 8.398437 6.064356 4.790258 4.901980 24 C 8.810225 8.384723 6.022284 4.833920 4.743997 25 C 10.213154 9.657227 7.297466 6.185318 5.977498 26 C 11.293660 10.883735 8.494777 7.339730 7.187783 27 C 12.586669 12.074064 9.691817 8.585296 8.361786 28 C 12.905838 12.177942 9.853845 8.844154 8.513999 29 C 11.980775 11.102974 8.849905 7.920188 7.527289 30 C 10.616611 9.799983 7.524132 6.552372 6.201278 31 C 14.302703 13.513431 11.209901 10.236612 9.869960 32 H 1.080558 3.136397 4.464448 4.893997 5.510610 33 H 3.150224 1.079875 2.880670 4.053936 4.431115 34 H 5.197126 5.480943 4.174465 2.767137 2.219658 35 H 7.490135 6.939151 6.342648 5.371269 3.809837 36 H 5.979198 4.909077 2.751988 2.176830 2.208761 37 H 9.266449 9.315651 7.002662 5.729705 5.880975 38 H 11.218086 11.004242 8.614097 7.404877 7.356879 39 H 13.434295 13.015129 10.615797 9.482713 9.295019 40 H 12.411967 11.377169 9.218723 8.392541 7.928369 41 H 9.945468 8.984410 6.793475 5.917836 5.503862 42 H 4.148002 2.668053 1.085291 2.174098 2.902362 43 H 3.892273 3.181467 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739514 4.074941 3.652118 2.647957 22 C 3.120757 4.175538 4.701416 4.624033 3.882096 23 C 4.785559 5.663645 6.406495 6.685830 6.159129 24 C 4.868155 5.629271 6.071508 6.229789 5.779764 25 C 6.116025 6.703803 6.959534 7.137210 6.835637 26 C 7.166903 7.728080 8.093871 8.394735 8.127366 27 C 8.372605 8.832727 9.065620 9.361667 9.184367 28 C 8.669404 9.043848 9.054421 9.244628 9.139890 29 C 7.830735 8.192804 8.061758 8.124691 8.018814 30 C 6.527812 6.990405 6.956036 6.995184 6.788709 31 C 10.029726 10.332806 10.259984 10.452282 10.416188 32 H 5.678982 6.343366 7.039236 6.656083 5.813224 33 H 5.513191 6.108132 5.996212 4.905804 3.913880 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393327 4.393468 3.716291 2.719984 37 H 5.619812 6.447357 7.277653 7.658514 7.171686 38 H 7.203189 7.825943 8.373795 8.753990 8.435840 39 H 9.221483 9.674585 9.978310 10.340737 10.172220 40 H 8.333572 8.617124 8.309168 8.278341 8.238823 41 H 5.998268 6.449356 6.271860 6.162878 5.940923 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282587 5.975595 4.407025 3.777033 2.419864 28 C 7.446530 6.306986 5.212348 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336531 7.344898 9.049778 9.480731 10.914472 33 H 5.013466 6.460478 8.788299 8.611409 9.788193 34 H 2.957255 3.082336 4.330637 4.711481 6.048826 35 H 4.911960 5.352007 6.820732 6.401341 7.109035 36 H 1.084771 2.124516 4.474396 3.905407 4.936014 37 H 4.931793 3.482960 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760562 4.149337 6.477268 6.206925 7.349720 43 H 3.055405 4.069637 6.033438 6.079959 7.350425 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647945 12.780753 11.405855 33 H 11.075553 12.195850 12.177305 11.026036 9.778408 34 H 6.957533 8.235188 8.702293 8.003013 6.681345 35 H 8.179909 9.038501 8.958957 7.997356 7.017595 36 H 6.266685 7.325070 7.300063 6.200684 4.912000 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629511 9.736910 9.744174 8.637515 7.372447 43 H 8.475219 9.679314 9.902817 8.966655 7.654563 31 32 33 34 35 31 C 0.000000 32 H 15.059208 0.000000 33 H 13.464219 4.165480 0.000000 34 H 10.093390 5.613453 6.080102 0.000000 35 H 10.079052 8.068056 6.990125 4.187498 0.000000 36 H 8.614030 6.907117 4.888422 3.966266 5.163315 37 H 6.629583 9.734657 9.760881 5.038967 7.636623 38 H 4.579474 11.774135 11.296488 6.834154 8.512004 39 H 2.673054 14.055445 13.177924 9.004493 9.926968 40 H 2.673625 13.260583 11.199756 8.624832 8.188721 41 H 4.594424 10.786811 8.888500 6.298049 6.382627 42 H 11.046247 5.198020 2.576386 4.787132 6.238435 43 H 11.257263 4.795946 3.547653 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630414 2.244215 0.000000 39 H 8.328816 4.695335 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788842 4.289260 4.949275 2.476241 42 H 2.497859 7.479693 8.880028 10.713771 8.884016 43 H 3.190407 6.906003 8.539507 10.563591 9.380965 41 42 43 41 H 0.000000 42 H 6.534171 0.000000 43 H 6.999215 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196606 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139866653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000021 -0.000012 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2830. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2074 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1163 218. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001051 0.000000283 -0.000000477 2 9 0.000000591 0.000002005 -0.000000439 3 9 0.000001390 -0.000000254 0.000000623 4 8 -0.000000686 -0.000000161 0.000000094 5 1 -0.000000491 -0.000000039 -0.000000384 6 7 0.000000646 -0.000000461 0.000000573 7 7 0.000000004 -0.000000419 0.000000119 8 7 0.000000292 -0.000000606 0.000000308 9 7 -0.000000194 -0.000000201 -0.000000048 10 7 -0.000000519 -0.000000181 0.000000126 11 6 0.000000329 -0.000000047 0.000000018 12 6 0.000000863 -0.000000551 0.000000494 13 6 0.000000290 -0.000000937 0.000000398 14 6 0.000000320 0.000000110 -0.000000001 15 6 0.000000215 -0.000000078 0.000000085 16 6 0.000000433 0.000000807 -0.000000172 17 6 0.000000750 0.000001585 -0.000000204 18 6 0.000001187 0.000001138 0.000000089 19 6 0.000001522 0.000000713 0.000000372 20 6 0.000001384 0.000000326 0.000000384 21 6 -0.000000033 -0.000000328 0.000000220 22 6 -0.000000283 -0.000000109 -0.000000163 23 6 -0.000001355 0.000000021 -0.000000401 24 6 -0.000000679 -0.000000071 -0.000000313 25 6 -0.000000727 -0.000000171 -0.000000231 26 6 -0.000001227 0.000000002 -0.000000280 27 6 -0.000001084 -0.000000129 -0.000000585 28 6 -0.000000523 -0.000000110 -0.000000204 29 6 -0.000000082 -0.000000461 -0.000000029 30 6 -0.000000132 -0.000000027 0.000000133 31 6 -0.000000498 -0.000000406 -0.000000301 32 1 0.000000057 0.000000081 0.000000018 33 1 0.000001231 -0.000000885 0.000000721 34 1 -0.000000153 0.000001010 -0.000000359 35 1 0.000001614 0.000001635 0.000000080 36 1 0.000000404 -0.000000614 0.000000285 37 1 -0.000001649 0.000000293 -0.000000726 38 1 -0.000001584 0.000000208 -0.000000670 39 1 -0.000001498 0.000000081 -0.000000607 40 1 0.000000342 -0.000000464 0.000000285 41 1 0.000000209 -0.000000415 0.000000263 42 1 0.000000617 -0.000001035 0.000000559 43 1 -0.000000242 -0.000001136 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000055 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 62 DE= -2.59D-11 DEPred=-2.44D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00056 0.00180 0.00289 0.00334 0.00872 Eigenvalues --- 0.01213 0.01477 0.01547 0.01625 0.01825 Eigenvalues --- 0.01873 0.01926 0.01990 0.02042 0.02114 Eigenvalues --- 0.02128 0.02164 0.02173 0.02179 0.02212 Eigenvalues --- 0.02227 0.02235 0.02246 0.02298 0.02426 Eigenvalues --- 0.02469 0.02551 0.02598 0.02606 0.02795 Eigenvalues --- 0.02860 0.03816 0.04064 0.05193 0.05651 Eigenvalues --- 0.05724 0.05890 0.06606 0.06691 0.07516 Eigenvalues --- 0.08011 0.08390 0.09194 0.10210 0.12435 Eigenvalues --- 0.12992 0.14211 0.15653 0.15856 0.15896 Eigenvalues --- 0.15967 0.16001 0.16002 0.16016 0.16095 Eigenvalues --- 0.16460 0.17578 0.19380 0.20333 0.21125 Eigenvalues --- 0.21990 0.22353 0.22878 0.22938 0.23953 Eigenvalues --- 0.24019 0.24292 0.24334 0.24640 0.24993 Eigenvalues --- 0.25307 0.25821 0.26051 0.26932 0.27896 Eigenvalues --- 0.29063 0.29814 0.30530 0.32074 0.32350 Eigenvalues --- 0.33265 0.34244 0.34367 0.34975 0.35117 Eigenvalues --- 0.35228 0.35316 0.35363 0.35443 0.35471 Eigenvalues --- 0.35501 0.35647 0.35724 0.35783 0.35892 Eigenvalues --- 0.36001 0.36330 0.36808 0.40538 0.42352 Eigenvalues --- 0.42761 0.43286 0.44431 0.46033 0.46365 Eigenvalues --- 0.46892 0.47710 0.48394 0.49131 0.49576 Eigenvalues --- 0.51199 0.51345 0.52035 0.52702 0.53399 Eigenvalues --- 0.54235 0.56369 0.57203 0.58860 0.60689 Eigenvalues --- 0.65011 0.67572 1.30486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.34908908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98418 0.01582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 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0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 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2.12062 A59 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 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0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 -0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 -0.00000 -0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 -0.00000 0.00000 0.00000 -0.26245 D72 2.68276 -0.00000 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0.00000 0.00000 0.00126 D91 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000017 0.000004 NO Predicted change in Energy=-1.043986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714822 5.283728 7.309060 2 9 0 -1.130374 7.886316 3.768927 3 9 0 3.826264 9.716512 3.933265 4 8 0 3.137644 5.680850 4.877202 5 1 0 3.380822 5.430046 3.960011 6 7 0 5.335950 7.391610 0.973724 7 7 0 4.510260 5.992796 2.527547 8 7 0 5.002904 7.110387 3.114385 9 7 0 2.012576 7.549081 8.470225 10 7 0 -0.431812 9.366588 15.445790 11 6 0 4.730244 6.212082 1.245471 12 6 0 5.485294 7.930078 2.170496 13 6 0 4.930811 7.266219 4.557774 14 6 0 3.525323 6.992674 5.056351 15 6 0 2.377723 8.046683 4.914706 16 6 0 1.040001 7.523727 4.556916 17 6 0 0.084627 8.353360 4.103959 18 6 0 0.277544 9.784793 4.203516 19 6 0 1.553425 10.216491 4.185624 20 6 0 2.587021 9.398807 4.376360 21 6 0 3.030347 7.621054 6.288093 22 6 0 2.280741 6.932597 7.358752 23 6 0 1.075174 5.487426 8.887485 24 6 0 1.326177 6.745622 9.353968 25 6 0 0.940859 7.293135 10.667806 26 6 0 0.253394 6.519217 11.609362 27 6 0 -0.101816 7.047226 12.837622 28 6 0 0.228713 8.370369 13.146676 29 6 0 0.915474 9.153481 12.215189 30 6 0 1.265635 8.614959 10.988937 31 6 0 -0.136868 8.921815 14.418774 32 1 0 4.443835 5.496619 0.488049 33 1 0 5.924454 8.890473 2.396122 34 1 0 0.834943 6.468744 4.676338 35 1 0 -0.580575 10.403748 4.459097 36 1 0 3.635170 8.426710 6.690383 37 1 0 0.561146 4.674036 9.376897 38 1 0 -0.009900 5.491675 11.387338 39 1 0 -0.634177 6.439745 13.560154 40 1 0 1.171433 10.179006 12.455081 41 1 0 1.797456 9.215141 10.261722 42 1 0 5.269820 8.266252 4.808500 43 1 0 5.592493 6.534120 5.027347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958503 5.286293 0.000000 4 O 2.845358 4.930349 4.201403 0.000000 5 H 3.743406 5.140104 4.309632 0.981466 0.000000 6 N 7.595539 7.061958 4.055022 4.795455 4.072858 7 N 5.583915 6.078092 4.038559 2.739025 1.908997 8 N 5.634133 6.216719 2.974380 2.937736 2.483904 9 N 2.562965 5.665163 5.345206 4.203081 5.167634 10 N 9.353297 11.791027 12.279735 11.748223 12.726180 11 C 6.835329 6.596798 4.508042 4.001006 3.130695 12 C 6.901048 6.806171 3.008502 4.230454 3.725765 13 C 4.673588 6.143677 2.759343 2.414721 2.476150 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960480 16 C 3.612101 2.337290 3.600071 2.810496 3.196755 17 C 4.727879 1.344100 3.985871 4.130512 4.408105 18 C 5.654180 2.403188 3.559650 5.047412 5.352892 19 C 5.840723 3.578564 2.340826 4.853872 5.128385 20 C 5.127898 4.059019 1.353881 3.791733 4.068726 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043028 4.676835 2.908478 3.875471 23 C 1.715246 6.067846 7.070924 4.513709 5.440524 24 C 2.543586 6.207133 6.667881 4.945360 5.920057 25 C 3.989726 7.227475 7.717018 6.399721 7.376926 26 C 4.706889 8.078130 9.050446 7.371821 8.335446 27 C 6.080715 9.165327 10.091703 8.702263 9.672435 28 C 6.768577 9.488076 9.982055 9.169493 10.147714 29 C 6.299528 8.782399 8.796589 8.416844 9.385620 30 C 4.984011 7.642010 7.586353 7.033258 8.001467 31 C 8.198321 10.746094 11.237609 10.595654 11.573777 32 H 7.349763 6.895406 5.482555 4.583092 3.631660 33 H 7.407197 7.256964 2.729020 4.921763 4.570599 34 H 3.018223 2.587543 4.477517 2.442039 2.841394 35 H 6.293309 2.667597 4.490994 6.025424 6.378046 36 H 3.734813 5.615812 3.049887 3.327898 4.061972 37 H 2.445127 6.680517 8.106830 5.281977 6.153436 38 H 4.432862 8.064115 9.387684 7.233581 8.164924 39 H 6.777194 9.909939 11.104491 9.497169 10.454781 40 H 7.123241 9.273834 8.937750 9.029045 9.979992 41 H 4.917423 7.245298 6.664593 6.578782 7.519677 42 H 5.271267 6.495194 2.225566 3.351894 3.511739 43 H 4.669692 6.972016 3.800553 2.603247 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201655 6.631430 6.149759 0.000000 10 N 15.703768 14.236838 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203577 14.605107 13 C 3.609055 2.433165 1.453565 4.889108 12.317393 14 C 4.483901 2.892180 2.443018 3.775252 11.368149 15 C 4.971073 3.803248 3.318039 3.608691 10.979042 16 C 5.595704 4.301719 4.237493 4.032435 11.141362 17 C 6.188677 5.257715 5.168529 4.840261 11.398704 18 C 6.461141 5.924862 5.537840 5.119917 11.272392 19 C 5.709969 5.415874 4.763858 5.067909 11.465375 20 C 4.812835 4.326416 3.558924 4.528930 11.473738 21 C 5.797497 4.356956 3.771496 2.408888 9.944690 22 C 7.093207 5.403195 5.045436 1.298976 8.870312 23 C 9.187369 7.245966 7.168664 2.302879 7.767256 24 C 9.312576 7.570016 7.251466 1.377567 6.860779 25 C 10.644330 8.983057 8.578332 2.458343 5.386331 26 C 11.819909 10.043773 9.750485 3.742930 4.826511 27 C 13.055266 11.343752 10.981962 4.878183 3.505835 28 C 13.237168 11.694032 11.181562 5.072068 2.591268 29 C 12.207184 10.805684 10.183612 4.219299 3.506762 30 C 10.879731 9.433899 8.845308 2.835123 4.828024 31 C 14.596665 13.098711 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348255 14.523176 34 H 5.900856 4.283898 4.497032 4.116738 11.224227 35 H 7.498404 7.007424 6.620401 5.564414 11.036541 36 H 6.053452 4.900910 4.048600 2.563373 9.699529 37 H 10.039785 8.015499 8.055065 3.345832 7.735468 38 H 11.858804 9.958858 9.807660 4.102789 5.627077 39 H 13.963047 12.181273 11.888672 5.843227 3.487547 40 H 12.527344 11.279541 10.552023 4.848000 3.489235 41 H 10.105103 8.806831 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119047 43 H 4.151260 2.777275 2.083055 5.069454 12.363620 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539145 0.000000 14 C 4.072342 3.612253 1.516181 0.000000 15 C 4.728996 4.147443 2.693471 1.564603 0.000000 16 C 5.128741 5.061695 3.899323 2.590035 1.480202 17 C 5.859845 5.751926 4.987316 3.820589 2.451459 18 C 6.429683 5.890143 5.302981 4.367072 2.817369 19 C 5.896776 4.974738 4.499926 3.878085 2.432919 20 C 4.954906 3.927211 3.173987 2.670632 1.470328 21 C 5.504806 4.803838 2.594547 1.468690 1.579009 22 C 6.625059 6.179169 3.870355 2.617946 2.687741 23 C 8.502061 8.398431 6.064358 4.790259 4.901979 24 C 8.810224 8.384716 6.022282 4.833920 4.744001 25 C 10.213154 9.657218 7.297461 6.185318 5.977505 26 C 11.293660 10.883726 8.494771 7.339729 7.187791 27 C 12.586669 12.074055 9.691810 8.585295 8.361795 28 C 12.905839 12.177932 9.853838 8.844153 8.514009 29 C 11.980777 11.102965 8.849898 7.920187 7.527298 30 C 10.616612 9.799974 7.524126 6.552371 6.201286 31 C 14.302704 13.513422 11.209893 10.236610 9.869971 32 H 1.080558 3.136397 4.464447 4.893999 5.510621 33 H 3.150224 1.079874 2.880672 4.053923 4.431089 34 H 5.197124 5.480922 4.174465 2.767138 2.219657 35 H 7.490144 6.939128 6.342649 5.371269 3.809837 36 H 5.979200 4.909072 2.751990 2.176829 2.208760 37 H 9.266448 9.315646 7.002666 5.729707 5.880973 38 H 11.218085 11.004233 8.614092 7.404876 7.356886 39 H 13.434294 13.015119 10.615790 9.482712 9.295028 40 H 12.411969 11.377160 9.218715 8.392539 7.928379 41 H 9.945471 8.984401 6.793470 5.917834 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181476 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652118 2.647955 22 C 3.120762 4.175543 4.701418 4.624033 3.882095 23 C 4.785560 5.663645 6.406492 6.685826 6.159126 24 C 4.868167 5.629285 6.071519 6.229795 5.779766 25 C 6.116043 6.703827 6.959554 7.137221 6.835642 26 C 7.166923 7.728107 8.093895 8.394748 8.127372 27 C 8.372627 8.832758 9.065648 9.361684 9.184374 28 C 8.669427 9.043881 9.054452 9.244646 9.139899 29 C 7.830756 8.192835 8.061788 8.124708 8.018821 30 C 6.527832 6.990431 6.956060 6.995198 6.788715 31 C 10.029751 10.332841 10.260018 10.452303 10.416197 32 H 5.678991 6.343380 7.039254 6.656104 5.813243 33 H 5.513158 6.108091 5.996171 4.905766 3.913848 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393327 4.393467 3.716288 2.719980 37 H 5.619810 6.447354 7.277647 7.658507 7.171681 38 H 7.203207 7.825968 8.373816 8.754002 8.435846 39 H 9.221506 9.674617 9.978339 10.340755 10.172228 40 H 8.333594 8.617155 8.309198 8.278360 8.238831 41 H 5.998285 6.449379 6.271881 6.162890 5.940928 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013454 6.460466 8.788290 8.611397 9.788180 34 H 2.957257 3.082343 4.330641 4.711496 6.048845 35 H 4.911961 5.352010 6.820729 6.401355 7.109060 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206924 7.349716 43 H 3.055405 4.069636 6.033441 6.079954 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250633 13.647950 12.780758 11.405860 33 H 11.075539 12.195836 12.177290 11.026021 9.778393 34 H 6.957555 8.235212 8.702317 8.003035 6.681365 35 H 8.179937 9.038535 8.958996 7.997392 7.017625 36 H 6.266681 7.325066 7.300058 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736904 9.744167 8.637508 7.372441 43 H 8.475207 9.679299 9.902801 8.966641 7.654551 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464203 4.165480 0.000000 34 H 10.093415 5.613456 6.080072 0.000000 35 H 10.079095 8.068075 6.990083 4.187498 0.000000 36 H 8.614025 6.907121 4.888413 3.966267 5.163315 37 H 6.629583 9.734656 9.760873 5.038968 7.636615 38 H 4.579474 11.774136 11.296476 6.834175 8.512030 39 H 2.673054 14.055448 13.177910 9.004518 9.927005 40 H 2.673625 13.260589 11.199740 8.624854 8.188760 41 H 4.594424 10.786816 8.888486 6.298066 6.382653 42 H 11.046239 5.198020 2.576386 4.787132 6.238436 43 H 11.257246 4.795941 3.547667 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630411 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880024 10.713765 8.884009 43 H 3.190408 6.906009 8.539496 10.563576 9.380949 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999205 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136284294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000028 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2111 389. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1156 225. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001020 0.000000043 -0.000000431 2 9 0.000000665 0.000001990 -0.000000404 3 9 0.000001335 -0.000000282 0.000000578 4 8 -0.000000494 -0.000000204 -0.000000317 5 1 -0.000000569 0.000000027 -0.000000076 6 7 0.000000892 -0.000000385 0.000000445 7 7 -0.000000240 -0.000000218 0.000000065 8 7 0.000000312 -0.000000643 0.000000208 9 7 -0.000000361 -0.000000165 0.000000025 10 7 -0.000000512 -0.000000273 -0.000000053 11 6 0.000000210 -0.000000196 0.000000183 12 6 0.000000947 -0.000000655 0.000000617 13 6 0.000000251 -0.000000809 0.000000398 14 6 0.000000039 -0.000000286 0.000000101 15 6 0.000000587 0.000000306 0.000000095 16 6 0.000000293 0.000000872 -0.000000214 17 6 0.000000587 0.000001378 -0.000000204 18 6 0.000001484 0.000001353 0.000000098 19 6 0.000001645 0.000000504 0.000000373 20 6 0.000001048 0.000000473 0.000000313 21 6 0.000000117 -0.000000252 0.000000186 22 6 -0.000000394 -0.000000150 -0.000000067 23 6 -0.000001180 0.000000190 -0.000000468 24 6 -0.000000722 -0.000000056 -0.000000317 25 6 -0.000000667 -0.000000092 -0.000000251 26 6 -0.000001131 0.000000046 -0.000000504 27 6 -0.000001143 -0.000000039 -0.000000413 28 6 -0.000000582 -0.000000216 -0.000000180 29 6 -0.000000080 -0.000000314 0.000000069 30 6 -0.000000148 -0.000000356 -0.000000002 31 6 -0.000000519 -0.000000266 -0.000000076 32 1 -0.000000013 0.000000097 -0.000000035 33 1 0.000001257 -0.000000929 0.000000764 34 1 -0.000000171 0.000000899 -0.000000380 35 1 0.000001575 0.000001631 0.000000103 36 1 0.000000419 -0.000000588 0.000000357 37 1 -0.000001613 0.000000299 -0.000000751 38 1 -0.000001583 0.000000206 -0.000000671 39 1 -0.000001501 0.000000110 -0.000000604 40 1 0.000000318 -0.000000493 0.000000299 41 1 0.000000229 -0.000000411 0.000000236 42 1 0.000000624 -0.000000964 0.000000585 43 1 -0.000000190 -0.000001181 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000060 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 26 63 DE= 2.82D-11 DEPred=-1.04D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00085 0.00134 0.00190 0.00434 0.00914 Eigenvalues --- 0.01212 0.01513 0.01549 0.01631 0.01825 Eigenvalues --- 0.01878 0.01935 0.01997 0.02043 0.02116 Eigenvalues --- 0.02129 0.02171 0.02177 0.02188 0.02215 Eigenvalues --- 0.02229 0.02236 0.02247 0.02302 0.02430 Eigenvalues --- 0.02494 0.02556 0.02598 0.02614 0.02841 Eigenvalues --- 0.02878 0.03798 0.04214 0.05222 0.05659 Eigenvalues --- 0.05739 0.05886 0.06587 0.06691 0.07530 Eigenvalues --- 0.08120 0.08484 0.09207 0.10235 0.12713 Eigenvalues --- 0.13118 0.14353 0.15548 0.15839 0.15876 Eigenvalues --- 0.15974 0.16001 0.16002 0.16016 0.16106 Eigenvalues --- 0.16375 0.17451 0.19474 0.20386 0.21122 Eigenvalues --- 0.21991 0.22395 0.22849 0.22975 0.23930 Eigenvalues --- 0.24036 0.24276 0.24395 0.24656 0.24992 Eigenvalues --- 0.25345 0.25867 0.26164 0.27280 0.27830 Eigenvalues --- 0.29168 0.29880 0.30754 0.32008 0.32389 Eigenvalues --- 0.33241 0.34251 0.34421 0.34991 0.35117 Eigenvalues --- 0.35258 0.35322 0.35353 0.35428 0.35472 Eigenvalues --- 0.35499 0.35649 0.35747 0.35795 0.35864 Eigenvalues --- 0.36002 0.36315 0.36837 0.40498 0.42215 Eigenvalues --- 0.42763 0.43231 0.44253 0.46041 0.46468 Eigenvalues --- 0.46942 0.47977 0.48470 0.49065 0.49625 Eigenvalues --- 0.51215 0.51458 0.52104 0.52820 0.53335 Eigenvalues --- 0.54310 0.56347 0.56933 0.58850 0.60547 Eigenvalues --- 0.65008 0.67542 1.34315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.59386595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.32983 0.64657 0.02359 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53970 0.00000 -0.00000 0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 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2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 -0.00000 -0.00000 0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 0.00000 2.02737 A46 2.14872 -0.00000 -0.00000 0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 0.00000 1.93407 A53 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 -0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 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-2.50200 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00001 1.21320 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 -0.00000 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0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.968274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714845 5.283720 7.309067 2 9 0 -1.130379 7.886320 3.768954 3 9 0 3.826263 9.716507 3.933255 4 8 0 3.137647 5.680848 4.877200 5 1 0 3.380815 5.430047 3.960007 6 7 0 5.335953 7.391610 0.973718 7 7 0 4.510241 5.992804 2.527538 8 7 0 5.002900 7.110387 3.114378 9 7 0 2.012581 7.549080 8.470225 10 7 0 -0.431838 9.366597 15.445777 11 6 0 4.730230 6.212090 1.245462 12 6 0 5.485303 7.930073 2.170491 13 6 0 4.930813 7.266217 4.557768 14 6 0 3.525326 6.992672 5.056350 15 6 0 2.377727 8.046681 4.914710 16 6 0 1.040002 7.523727 4.556927 17 6 0 0.084626 8.353361 4.103978 18 6 0 0.277545 9.784794 4.203536 19 6 0 1.553426 10.216489 4.185635 20 6 0 2.587024 9.398805 4.376362 21 6 0 3.030355 7.621052 6.288094 22 6 0 2.280752 6.932594 7.358754 23 6 0 1.075193 5.487419 8.887491 24 6 0 1.326186 6.745619 9.353969 25 6 0 0.940861 7.293135 10.667805 26 6 0 0.253392 6.519217 11.609358 27 6 0 -0.101825 7.047229 12.837615 28 6 0 0.228701 8.370373 13.146669 29 6 0 0.915466 9.153484 12.215183 30 6 0 1.265634 8.614960 10.988934 31 6 0 -0.136887 8.921822 14.418763 32 1 0 4.443811 5.496633 0.488038 33 1 0 5.924477 8.890462 2.396119 34 1 0 0.834944 6.468744 4.676349 35 1 0 -0.580570 10.403750 4.459126 36 1 0 3.635180 8.426706 6.690383 37 1 0 0.561171 4.674027 9.376906 38 1 0 -0.009901 5.491676 11.387335 39 1 0 -0.634190 6.439750 13.560146 40 1 0 1.171423 10.179010 12.455075 41 1 0 1.797459 9.215141 10.261721 42 1 0 5.269823 8.266249 4.808494 43 1 0 5.592496 6.534117 5.027337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845356 4.930351 4.201401 0.000000 5 H 3.743404 5.140102 4.309626 0.981466 0.000000 6 N 7.595543 7.061978 4.055018 4.795460 4.072863 7 N 5.583911 6.078084 4.038543 2.739023 1.908996 8 N 5.634131 6.216724 2.974373 2.937737 2.483906 9 N 2.562965 5.665145 5.345211 4.203081 5.167633 10 N 9.353297 11.790986 12.279740 11.748224 12.726180 11 C 6.835329 6.596802 4.508029 4.001008 3.130697 12 C 6.901051 6.806192 3.008505 4.230459 3.725770 13 C 4.673584 6.143679 2.759342 2.414721 2.476152 14 C 3.357543 4.912390 2.961619 1.379591 1.914326 15 C 3.715684 3.693951 2.418643 2.485166 2.960475 16 C 3.612108 2.337290 3.600070 2.810497 3.196751 17 C 4.727886 1.344100 3.985870 4.130513 4.408101 18 C 5.654186 2.403189 3.559650 5.047413 5.352888 19 C 5.840727 3.578564 2.340826 4.853871 5.128380 20 C 5.127902 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871154 3.251103 2.401358 3.216102 22 C 1.743991 5.043022 4.676839 2.908479 3.875470 23 C 1.715246 6.067841 7.070928 4.513708 5.440523 24 C 2.543586 6.207117 6.667886 4.945360 5.920056 25 C 3.989726 7.227451 7.717023 6.399721 7.376925 26 C 4.706889 8.078102 9.050450 7.371821 8.335445 27 C 6.080715 9.165294 10.091708 8.702263 9.672435 28 C 6.768577 9.488042 9.982060 9.169494 10.147714 29 C 6.299528 8.782367 8.796595 8.416845 9.385620 30 C 4.984011 7.641983 7.586359 7.033259 8.001467 31 C 8.198321 10.746056 11.237614 10.595655 11.573777 32 H 7.349764 6.895404 5.482538 4.583093 3.631661 33 H 7.407202 7.256994 2.729036 4.921769 4.570605 34 H 3.018230 2.587543 4.477516 2.442041 2.841390 35 H 6.293314 2.667598 4.490994 6.025424 6.378042 36 H 3.734812 5.615809 3.049894 3.327899 4.061972 37 H 2.445127 6.680515 8.106834 5.281975 6.153434 38 H 4.432862 8.064088 9.387687 7.233581 8.164923 39 H 6.777193 9.909904 11.104495 9.497169 10.454780 40 H 7.123241 9.273802 8.937757 9.029046 9.979992 41 H 4.917424 7.245275 6.664600 6.578783 7.519677 42 H 5.271263 6.495196 2.225569 3.351894 3.511740 43 H 4.669685 6.972017 3.800553 2.603247 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201660 6.631428 6.149761 0.000000 10 N 15.703773 14.236837 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203583 14.605115 13 C 3.609055 2.433165 1.453565 4.889111 12.317401 14 C 4.483905 2.892176 2.443018 3.775253 11.368151 15 C 4.971080 3.803238 3.318038 3.608687 10.979034 16 C 5.595717 4.301710 4.237495 4.032425 11.141343 17 C 6.188694 5.257705 5.168532 4.840247 11.398674 18 C 6.461156 5.924852 5.537842 5.119902 11.272360 19 C 5.709979 5.415861 4.763857 5.067900 11.465356 20 C 4.812841 4.326403 3.558921 4.528927 11.473731 21 C 5.797501 4.356952 3.771496 2.408888 9.944690 22 C 7.093211 5.403192 5.045437 1.298976 8.870312 23 C 9.187373 7.245963 7.168664 2.302879 7.767256 24 C 9.312580 7.570013 7.251467 1.377567 6.860779 25 C 10.644334 8.983055 8.578334 2.458343 5.386331 26 C 11.819913 10.043771 9.750487 3.742930 4.826511 27 C 13.055271 11.343750 10.981965 4.878183 3.505835 28 C 13.237173 11.694031 11.181565 5.072068 2.591268 29 C 12.207189 10.805683 10.183615 4.219299 3.506762 30 C 10.879735 9.433897 8.845311 2.835123 4.828024 31 C 14.596670 13.098709 12.549416 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129288 7.348265 14.523188 34 H 5.900868 4.283890 4.497035 4.116728 11.224209 35 H 7.498420 7.007413 6.620403 5.564395 11.036498 36 H 6.053454 4.900907 4.048600 2.563376 9.699534 37 H 10.039789 8.015496 8.055064 3.345832 7.735468 38 H 11.858808 9.958857 9.807661 4.102789 5.627077 39 H 13.963052 12.181271 11.888675 5.843227 3.487547 40 H 12.527349 11.279540 10.552027 4.848000 3.489235 41 H 10.105108 8.806828 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119055 43 H 4.151257 2.777281 2.083056 5.069460 12.363633 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612259 1.516181 0.000000 15 C 4.728993 4.147453 2.693470 1.564603 0.000000 16 C 5.128740 5.061709 3.899323 2.590035 1.480202 17 C 5.859846 5.751944 4.987317 3.820590 2.451459 18 C 6.429682 5.890162 5.302981 4.367072 2.817369 19 C 5.896771 4.974753 4.499926 3.878084 2.432918 20 C 4.954899 3.927221 3.173986 2.670632 1.470328 21 C 5.504805 4.803844 2.594547 1.468690 1.579008 22 C 6.625059 6.179174 3.870356 2.617946 2.687740 23 C 8.502062 8.398435 6.064357 4.790259 4.901979 24 C 8.810225 8.384721 6.022284 4.833920 4.743999 25 C 10.213154 9.657224 7.297465 6.185318 5.977501 26 C 11.293660 10.883732 8.494775 7.339730 7.187786 27 C 12.586669 12.074062 9.691815 8.585296 8.361789 28 C 12.905839 12.177939 9.853844 8.844154 8.514002 29 C 11.980777 11.102972 8.849904 7.920188 7.527293 30 C 10.616612 9.799981 7.524131 6.552372 6.201282 31 C 14.302704 13.513429 11.209899 10.236611 9.869964 32 H 1.080558 3.136397 4.464448 4.893998 5.510614 33 H 3.150224 1.079875 2.880671 4.053931 4.431106 34 H 5.197125 5.480935 4.174466 2.767139 2.219658 35 H 7.490144 6.939147 6.342648 5.371268 3.809837 36 H 5.979199 4.909075 2.751990 2.176830 2.208760 37 H 9.266448 9.315649 7.002664 5.729706 5.880974 38 H 11.218085 11.004239 8.614096 7.404876 7.356881 39 H 13.434294 13.015126 10.615796 9.482713 9.295022 40 H 12.411969 11.377168 9.218722 8.392541 7.928373 41 H 9.945470 8.984408 6.793474 5.917836 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892272 3.181470 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074939 3.652116 2.647955 22 C 3.120759 4.175538 4.701413 4.624031 3.882095 23 C 4.785559 5.663642 6.406490 6.685825 6.159128 24 C 4.868159 5.629273 6.071507 6.229788 5.779765 25 C 6.116030 6.703808 6.959535 7.137210 6.835638 26 C 7.166909 7.728085 8.093873 8.394735 8.127367 27 C 8.372611 8.832732 9.065623 9.361668 9.184369 28 C 8.669411 9.043854 9.054424 9.244629 9.139893 29 C 7.830741 8.192810 8.061761 8.124692 8.018816 30 C 6.527819 6.990410 6.956038 6.995184 6.788711 31 C 10.029733 10.332812 10.259988 10.452284 10.416190 32 H 5.678986 6.343376 7.039248 6.656094 5.813232 33 H 5.513180 6.108120 5.996201 4.905793 3.913869 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478787 4.393325 4.393463 3.716286 2.719981 37 H 5.619810 6.447353 7.277646 7.658508 7.171683 38 H 7.203194 7.825948 8.373796 8.753990 8.435841 39 H 9.221490 9.674591 9.978313 10.340739 10.172222 40 H 8.333579 8.617130 8.309171 8.278343 8.238825 41 H 5.998274 6.449361 6.271861 6.162878 5.940925 42 H 4.301862 5.233565 5.253074 4.242994 2.943949 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344899 9.049778 9.480732 10.914473 33 H 5.013463 6.460474 8.788297 8.611406 9.788190 34 H 2.957257 3.082340 4.330639 4.711487 6.048833 35 H 4.911957 5.352003 6.820724 6.401338 7.109035 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477270 6.206926 7.349720 43 H 3.055405 4.069636 6.033439 6.079957 7.350421 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647947 12.780755 11.405858 33 H 11.075549 12.195846 12.177302 11.026033 9.778404 34 H 6.957541 8.235196 8.702301 8.003021 6.681352 35 H 8.179909 9.038502 8.958959 7.997357 7.017595 36 H 6.266684 7.325069 7.300062 6.200683 4.911999 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629511 9.736910 9.744173 8.637515 7.372447 43 H 8.475215 9.679309 9.902812 8.966651 7.654560 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464215 4.165480 0.000000 34 H 10.093398 5.613454 6.080092 0.000000 35 H 10.079055 8.068070 6.990113 4.187498 0.000000 36 H 8.614029 6.907119 4.888420 3.966267 5.163309 37 H 6.629583 9.734656 9.760879 5.038967 7.636613 38 H 4.579474 11.774135 11.296484 6.834161 8.512004 39 H 2.673054 14.055446 13.177921 9.004501 9.926970 40 H 2.673625 13.260586 11.199753 8.624840 8.188723 41 H 4.594424 10.786814 8.888497 6.298056 6.382626 42 H 11.046247 5.198020 2.576386 4.787133 6.238435 43 H 11.257258 4.795944 3.547658 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630414 2.244214 0.000000 39 H 8.328815 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093080 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479695 8.880028 10.713771 8.884016 43 H 3.190408 6.906005 8.539503 10.563586 9.380961 41 42 43 41 H 0.000000 42 H 6.534171 0.000000 43 H 6.999212 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196604 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139263677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000018 -0.000012 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1156 225. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001099 0.000000175 -0.000000474 2 9 0.000000570 0.000001956 -0.000000475 3 9 0.000001334 -0.000000214 0.000000660 4 8 -0.000000517 -0.000000079 -0.000000213 5 1 -0.000000511 -0.000000043 -0.000000154 6 7 0.000000735 -0.000000345 0.000000428 7 7 0.000000107 -0.000000332 0.000000093 8 7 0.000000354 -0.000000586 0.000000340 9 7 -0.000000163 -0.000000208 -0.000000043 10 7 -0.000000468 -0.000000290 -0.000000003 11 6 0.000000267 -0.000000210 0.000000134 12 6 0.000000744 -0.000000634 0.000000557 13 6 0.000000173 -0.000000818 0.000000332 14 6 -0.000000002 -0.000000215 0.000000171 15 6 0.000000414 0.000000240 0.000000073 16 6 0.000000344 0.000000923 -0.000000155 17 6 0.000000810 0.000001375 -0.000000140 18 6 0.000001302 0.000001216 0.000000068 19 6 0.000001612 0.000000824 0.000000338 20 6 0.000001222 0.000000142 0.000000402 21 6 0.000000131 -0.000000303 0.000000133 22 6 -0.000000370 -0.000000134 -0.000000127 23 6 -0.000001247 0.000000140 -0.000000552 24 6 -0.000000740 -0.000000057 -0.000000233 25 6 -0.000000689 -0.000000079 -0.000000235 26 6 -0.000001170 0.000000039 -0.000000457 27 6 -0.000001093 0.000000060 -0.000000376 28 6 -0.000000577 -0.000000202 -0.000000105 29 6 -0.000000129 -0.000000369 0.000000146 30 6 -0.000000171 -0.000000297 0.000000032 31 6 -0.000000497 -0.000000316 -0.000000284 32 1 0.000000051 0.000000065 -0.000000019 33 1 0.000001192 -0.000000875 0.000000775 34 1 -0.000000162 0.000000981 -0.000000387 35 1 0.000001592 0.000001626 0.000000040 36 1 0.000000393 -0.000000625 0.000000348 37 1 -0.000001655 0.000000288 -0.000000729 38 1 -0.000001574 0.000000191 -0.000000678 39 1 -0.000001465 0.000000104 -0.000000613 40 1 0.000000320 -0.000000517 0.000000285 41 1 0.000000214 -0.000000402 0.000000205 42 1 0.000000604 -0.000001006 0.000000574 43 1 -0.000000188 -0.000001190 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000061 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 31 64 DE= -2.46D-11 DEPred=-1.97D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00094 0.00193 0.00307 0.00408 0.00869 Eigenvalues --- 0.01220 0.01464 0.01546 0.01634 0.01828 Eigenvalues --- 0.01877 0.01959 0.02000 0.02047 0.02115 Eigenvalues --- 0.02129 0.02159 0.02174 0.02182 0.02213 Eigenvalues --- 0.02231 0.02236 0.02249 0.02302 0.02430 Eigenvalues --- 0.02483 0.02553 0.02594 0.02626 0.02839 Eigenvalues --- 0.03427 0.03775 0.04143 0.05253 0.05651 Eigenvalues --- 0.05723 0.05892 0.06609 0.06707 0.07527 Eigenvalues --- 0.08046 0.08430 0.09183 0.10091 0.12512 Eigenvalues --- 0.13154 0.14410 0.15582 0.15851 0.15893 Eigenvalues --- 0.15962 0.16000 0.16001 0.16017 0.16099 Eigenvalues --- 0.16408 0.17520 0.19306 0.20347 0.21103 Eigenvalues --- 0.22009 0.22467 0.22873 0.23125 0.23928 Eigenvalues --- 0.24021 0.24291 0.24367 0.24629 0.24993 Eigenvalues --- 0.25346 0.25850 0.26111 0.27148 0.28031 Eigenvalues --- 0.29152 0.29829 0.30583 0.31930 0.32312 Eigenvalues --- 0.33248 0.34225 0.34405 0.34989 0.35112 Eigenvalues --- 0.35297 0.35330 0.35366 0.35444 0.35472 Eigenvalues --- 0.35516 0.35649 0.35733 0.35754 0.35866 Eigenvalues --- 0.36004 0.36307 0.36787 0.40518 0.42284 Eigenvalues --- 0.42764 0.43342 0.44794 0.46039 0.46489 Eigenvalues --- 0.46837 0.47455 0.48387 0.49393 0.49686 Eigenvalues --- 0.51187 0.51319 0.52036 0.52742 0.53206 Eigenvalues --- 0.54382 0.56366 0.57013 0.58933 0.60659 Eigenvalues --- 0.65001 0.67529 1.32363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.54071220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.37784262D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98390 R26 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00721 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 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D23 2.24968 -0.00000 0.00000 -0.00004 -0.00004 2.24965 D24 0.09447 -0.00000 0.00000 -0.00004 -0.00004 0.09444 D25 -1.97603 -0.00000 0.00000 -0.00004 -0.00004 -1.97606 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14689 -0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 -0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 -0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 -0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04050 D40 -2.56441 -0.00000 0.00000 -0.00001 -0.00001 -2.56442 D41 2.45189 -0.00000 0.00000 -0.00001 -0.00001 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00001 -0.00001 -0.07203 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26755 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00001 -0.00001 0.50084 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00001 1.21319 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00001 0.00001 2.75476 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 -0.00002 -0.00002 -0.10106 D76 3.01427 -0.00000 0.00000 -0.00002 -0.00002 3.01425 D77 1.23577 -0.00000 0.00000 -0.00002 -0.00002 1.23575 D78 -1.93211 -0.00000 0.00000 -0.00002 -0.00002 -1.93213 D79 -2.69641 -0.00000 0.00000 -0.00002 -0.00002 -2.69643 D80 0.41889 -0.00000 0.00000 -0.00002 -0.00002 0.41887 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13150 0.00000 0.00000 0.00003 0.00003 -3.13147 D86 0.01011 0.00000 0.00000 0.00003 0.00003 0.01015 D87 0.01005 0.00000 0.00000 0.00003 0.00003 0.01009 D88 -3.13152 -0.00000 0.00000 0.00003 0.00003 -3.13149 D89 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.405695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714806 5.283734 7.309053 2 9 0 -1.130369 7.886327 3.768916 3 9 0 3.826274 9.716515 3.933277 4 8 0 3.137641 5.680851 4.877202 5 1 0 3.380826 5.430044 3.960015 6 7 0 5.335937 7.391609 0.973724 7 7 0 4.510273 5.992784 2.527553 8 7 0 5.002906 7.110382 3.114387 9 7 0 2.012579 7.549080 8.470227 10 7 0 -0.431809 9.366585 15.445793 11 6 0 4.730248 6.212073 1.245475 12 6 0 5.485280 7.930079 2.170495 13 6 0 4.930813 7.266215 4.557776 14 6 0 3.525323 6.992674 5.056352 15 6 0 2.377725 8.046684 4.914705 16 6 0 1.040003 7.523732 4.556910 17 6 0 0.084632 8.353367 4.103952 18 6 0 0.277552 9.784799 4.203512 19 6 0 1.553433 10.216496 4.185625 20 6 0 2.587027 9.398810 4.376364 21 6 0 3.030346 7.621054 6.288093 22 6 0 2.280739 6.932598 7.358751 23 6 0 1.075160 5.487431 8.887479 24 6 0 1.326174 6.745623 9.353967 25 6 0 0.940859 7.293134 10.667807 26 6 0 0.253413 6.519209 11.609371 27 6 0 -0.101797 7.047217 12.837631 28 6 0 0.228715 8.370366 13.146678 29 6 0 0.915459 9.153485 12.215184 30 6 0 1.265619 8.614964 10.988931 31 6 0 -0.136865 8.921812 14.418777 32 1 0 4.443845 5.496606 0.488055 33 1 0 5.924429 8.890481 2.396118 34 1 0 0.834943 6.468749 4.676330 35 1 0 -0.580567 10.403756 4.459091 36 1 0 3.635168 8.426710 6.690383 37 1 0 0.561123 4.674044 9.376888 38 1 0 -0.009867 5.491662 11.387353 39 1 0 -0.634144 6.439732 13.560169 40 1 0 1.171405 10.179015 12.455071 41 1 0 1.797427 9.215152 10.261710 42 1 0 5.269825 8.266246 4.808502 43 1 0 5.592492 6.534113 5.027349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234604 0.000000 3 F 5.958498 5.286294 0.000000 4 O 2.845358 4.930348 4.201403 0.000000 5 H 3.743406 5.140109 4.309637 0.981466 0.000000 6 N 7.595533 7.061937 4.055025 4.795450 4.072853 7 N 5.583917 6.078102 4.038575 2.739028 1.908998 8 N 5.634134 6.216716 2.974386 2.937735 2.483901 9 N 2.562965 5.665173 5.345201 4.203079 5.167633 10 N 9.353297 11.791039 12.279728 11.748222 12.726179 11 C 6.835326 6.596796 4.508055 4.001004 3.130693 12 C 6.901043 6.806150 3.008497 4.230449 3.725759 13 C 4.673591 6.143677 2.759343 2.414721 2.476147 14 C 3.357545 4.912390 2.961617 1.379591 1.914328 15 C 3.715677 3.693950 2.418642 2.485165 2.960482 16 C 3.612096 2.337290 3.600072 2.810495 3.196759 17 C 4.727873 1.344100 3.985873 4.130511 4.408110 18 C 5.654173 2.403188 3.559651 5.047411 5.352896 19 C 5.840718 3.578565 2.340826 4.853871 5.128390 20 C 5.127893 4.059019 1.353881 3.791732 4.068731 21 C 2.869856 4.871157 3.251094 2.401357 3.216102 22 C 1.743991 5.043032 4.676830 2.908477 3.875471 23 C 1.715246 6.067846 7.070919 4.513709 5.440524 24 C 2.543585 6.207141 6.667876 4.945359 5.920056 25 C 3.989726 7.227487 7.717012 6.399720 7.376925 26 C 4.706889 8.078155 9.050442 7.371819 8.335445 27 C 6.080715 9.165351 10.091699 8.702261 9.672434 28 C 6.768577 9.488089 9.982049 9.169492 10.147713 29 C 6.299528 8.782399 8.796580 8.416844 9.385620 30 C 4.984011 7.642008 7.586344 7.033258 8.001468 31 C 8.198321 10.746107 11.237603 10.595653 11.573776 32 H 7.349761 6.895410 5.482571 4.583092 3.631659 33 H 7.407191 7.256932 2.729001 4.921756 4.570592 34 H 3.018219 2.587543 4.477518 2.442038 2.841397 35 H 6.293301 2.667597 4.490994 6.025422 6.378050 36 H 3.734815 5.615811 3.049877 3.327897 4.061972 37 H 2.445127 6.680513 8.106825 5.281976 6.153436 38 H 4.432861 8.064150 9.387683 7.233579 8.164922 39 H 6.777193 9.909970 11.104489 9.497167 10.454779 40 H 7.123241 9.273827 8.937740 9.029045 9.979992 41 H 4.917424 7.245284 6.664582 6.578783 7.519678 42 H 5.271271 6.495196 2.225565 3.351894 3.511737 43 H 4.669697 6.972015 3.800552 2.603246 2.692515 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201650 6.631434 6.149758 0.000000 10 N 15.703764 14.236841 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203571 14.605102 13 C 3.609055 2.433164 1.453565 4.889108 12.317393 14 C 4.483896 2.892185 2.443017 3.775251 11.368149 15 C 4.971064 3.803257 3.318039 3.608695 10.979045 16 C 5.595689 4.301728 4.237491 4.032443 11.141369 17 C 6.188660 5.257726 5.168526 4.840270 11.398713 18 C 6.461126 5.924875 5.537840 5.119924 11.272399 19 C 5.709959 5.415888 4.763859 5.067912 11.465379 20 C 4.812829 4.326429 3.558926 4.528930 11.473738 21 C 5.797492 4.356961 3.771497 2.408887 9.944690 22 C 7.093201 5.403199 5.045436 1.298976 8.870312 23 C 9.187363 7.245968 7.168665 2.302879 7.767256 24 C 9.312570 7.570019 7.251466 1.377567 6.860779 25 C 10.644325 8.983060 8.578331 2.458343 5.386331 26 C 11.819903 10.043774 9.750483 3.742930 4.826511 27 C 13.055261 11.343753 10.981960 4.878183 3.505835 28 C 13.237163 11.694035 11.181561 5.072068 2.591268 29 C 12.207180 10.805689 10.183614 4.219299 3.506761 30 C 10.879727 9.433903 8.845310 2.835124 4.828023 31 C 14.596661 13.098714 12.549412 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592950 16.201317 33 H 2.148521 3.227035 2.129288 7.348246 14.523169 34 H 5.900840 4.283904 4.497029 4.116746 11.224235 35 H 7.498389 7.007436 6.620401 5.564422 11.036551 36 H 6.053449 4.900915 4.048601 2.563372 9.699529 37 H 10.039779 8.015500 8.055066 3.345832 7.735468 38 H 11.858798 9.958858 9.807655 4.102789 5.627077 39 H 13.963041 12.181273 11.888669 5.843227 3.487548 40 H 12.527341 11.279547 10.552027 4.848000 3.489234 41 H 10.105100 8.806837 8.111065 2.455911 5.645098 42 H 3.933813 3.308819 2.068162 4.953000 12.119048 43 H 4.151264 2.777268 2.083055 5.069452 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539145 0.000000 14 C 4.072342 3.612247 1.516181 0.000000 15 C 4.728997 4.147431 2.693472 1.564603 0.000000 16 C 5.128739 5.061678 3.899323 2.590035 1.480201 17 C 5.859845 5.751906 4.987316 3.820590 2.451458 18 C 6.429686 5.890125 5.302981 4.367072 2.817368 19 C 5.896782 4.974723 4.499928 3.878085 2.432920 20 C 4.954912 3.927200 3.173988 2.670631 1.470328 21 C 5.504806 4.803833 2.594549 1.468690 1.579009 22 C 6.625059 6.179163 3.870356 2.617946 2.687742 23 C 8.502059 8.398427 6.064360 4.790260 4.901978 24 C 8.810223 8.384710 6.022282 4.833920 4.744003 25 C 10.213153 9.657213 7.297461 6.185318 5.977508 26 C 11.293658 10.883720 8.494768 7.339729 7.187797 27 C 12.586668 12.074049 9.691807 8.585294 8.361801 28 C 12.905838 12.177928 9.853837 8.844152 8.514012 29 C 11.980778 11.102962 8.849901 7.920187 7.527298 30 C 10.616613 9.799970 7.524129 6.552372 6.201286 31 C 14.302704 13.513417 11.209892 10.236610 9.869974 32 H 1.080558 3.136397 4.464447 4.894001 5.510625 33 H 3.150224 1.079874 2.880673 4.053915 4.431070 34 H 5.197120 5.480906 4.174465 2.767139 2.219657 35 H 7.490146 6.939110 6.342650 5.371269 3.809837 36 H 5.979201 4.909068 2.751992 2.176829 2.208760 37 H 9.266445 9.315641 7.002669 5.729708 5.880971 38 H 11.218082 11.004226 8.614086 7.404875 7.356895 39 H 13.434292 13.015112 10.615785 9.482711 9.295036 40 H 12.411971 11.377158 9.218721 8.392540 7.928377 41 H 9.945472 8.984400 6.793477 5.917836 5.503865 42 H 4.148004 2.668054 1.085291 2.174098 2.902367 43 H 3.892267 3.181482 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437581 2.725645 2.347880 1.331656 0.000000 21 C 2.639684 3.739516 4.074941 3.652117 2.647953 22 C 3.120766 4.175546 4.701419 4.624034 3.882093 23 C 4.785560 5.663644 6.406489 6.685823 6.159123 24 C 4.868172 5.629291 6.071523 6.229796 5.779765 25 C 6.116050 6.703835 6.959560 7.137224 6.835641 26 C 7.166937 7.728126 8.093912 8.394759 8.127376 27 C 8.372640 8.832775 9.065664 9.361694 9.184378 28 C 8.669434 9.043890 9.054459 9.244649 9.139898 29 C 7.830757 8.192834 8.061784 8.124704 8.018816 30 C 6.527831 6.990429 6.956055 6.995192 6.788709 31 C 10.029758 10.332850 10.260025 10.452306 10.416197 32 H 5.678993 6.343385 7.039263 6.656115 5.813254 33 H 5.513133 6.108061 5.996140 4.905737 3.913824 34 H 1.081342 2.107693 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393464 3.716284 2.719975 37 H 5.619807 6.447349 7.277640 7.658502 7.171676 38 H 7.203227 7.825995 8.373840 8.754018 8.435853 39 H 9.221523 9.674640 9.978361 10.340769 10.172234 40 H 8.333590 8.617148 8.309188 8.278350 8.238823 41 H 5.998278 6.449366 6.271865 6.162876 5.940917 42 H 4.301863 5.233566 5.253076 4.242997 2.943951 43 H 4.682501 5.873573 6.284445 5.530139 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477224 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024653 2.507773 1.399316 27 C 7.282585 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795063 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127836 3.772776 2.484192 1.398508 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336538 7.344901 9.049777 9.480734 10.914476 33 H 5.013445 6.460457 8.788284 8.611389 9.788172 34 H 2.957259 3.082348 4.330643 4.711502 6.048853 35 H 4.911961 5.352012 6.820726 6.401360 7.109068 36 H 1.084771 2.124515 4.474398 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307111 4.853123 2.725191 2.737167 2.160307 39 H 8.228432 6.870010 5.065829 4.650650 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724354 4.038079 2.672948 2.143076 42 H 2.760567 4.149340 6.477275 6.206926 7.349717 43 H 3.055407 4.069636 6.033444 6.079953 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647951 12.780760 11.405862 33 H 11.075531 12.195827 12.177283 11.026015 9.778387 34 H 6.957570 8.235225 8.702325 8.003037 6.681366 35 H 8.179958 9.038556 8.959005 7.997389 7.017619 36 H 6.266679 7.325064 7.300057 6.200681 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145855 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629504 9.736902 9.744168 8.637513 7.372447 43 H 8.475199 9.679293 9.902799 8.966645 7.654556 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464196 4.165480 0.000000 34 H 10.093423 5.613456 6.080051 0.000000 35 H 10.079105 8.068083 6.990052 4.187498 0.000000 36 H 8.614024 6.907123 4.888406 3.966268 5.163313 37 H 6.629583 9.734654 9.760867 5.038967 7.636608 38 H 4.579474 11.774136 11.296466 6.834195 8.512060 39 H 2.673054 14.055448 13.177901 9.004535 9.927032 40 H 2.673625 13.260591 11.199736 8.624853 8.188748 41 H 4.594424 10.786819 8.888481 6.298061 6.382634 42 H 11.046241 5.198021 2.576388 4.787134 6.238439 43 H 11.257244 4.795936 3.547679 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545229 0.000000 38 H 6.630408 2.244215 0.000000 39 H 8.328809 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497865 7.479702 8.880019 10.713761 8.884016 43 H 3.190411 6.906013 8.539484 10.563566 9.380958 41 42 43 41 H 0.000000 42 H 6.534175 0.000000 43 H 6.999216 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137041207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000041 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3314 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3314 319. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001061 -0.000000070 -0.000000416 2 9 0.000000640 0.000001984 -0.000000410 3 9 0.000001278 -0.000000216 0.000000595 4 8 -0.000000239 -0.000000135 -0.000000440 5 1 -0.000000639 -0.000000042 -0.000000033 6 7 0.000000912 -0.000000339 0.000000309 7 7 -0.000000103 -0.000000079 0.000000058 8 7 0.000000253 -0.000000665 0.000000310 9 7 -0.000000346 -0.000000118 0.000000072 10 7 -0.000000507 -0.000000293 -0.000000022 11 6 0.000000173 -0.000000300 0.000000219 12 6 0.000000897 -0.000000729 0.000000662 13 6 0.000000242 -0.000000686 0.000000344 14 6 -0.000000329 -0.000000674 0.000000229 15 6 0.000000780 0.000000656 0.000000306 16 6 0.000000184 0.000000971 -0.000000265 17 6 0.000000734 0.000001083 -0.000000189 18 6 0.000001565 0.000001579 0.000000046 19 6 0.000001612 0.000000581 0.000000412 20 6 0.000000974 0.000000240 0.000000240 21 6 0.000000368 -0.000000152 -0.000000105 22 6 -0.000000597 -0.000000199 -0.000000027 23 6 -0.000001101 0.000000282 -0.000000603 24 6 -0.000000776 -0.000000074 -0.000000241 25 6 -0.000000620 -0.000000038 -0.000000261 26 6 -0.000001126 0.000000084 -0.000000651 27 6 -0.000001137 0.000000092 -0.000000243 28 6 -0.000000622 -0.000000248 -0.000000084 29 6 -0.000000142 -0.000000245 0.000000195 30 6 -0.000000140 -0.000000568 -0.000000055 31 6 -0.000000473 -0.000000290 -0.000000232 32 1 0.000000002 0.000000064 -0.000000035 33 1 0.000001230 -0.000000887 0.000000830 34 1 -0.000000188 0.000000915 -0.000000409 35 1 0.000001556 0.000001582 0.000000097 36 1 0.000000416 -0.000000605 0.000000464 37 1 -0.000001599 0.000000313 -0.000000743 38 1 -0.000001574 0.000000198 -0.000000680 39 1 -0.000001481 0.000000134 -0.000000615 40 1 0.000000312 -0.000000535 0.000000304 41 1 0.000000234 -0.000000406 0.000000187 42 1 0.000000570 -0.000000965 0.000000576 43 1 -0.000000133 -0.000001198 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000059 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 65 DE= 1.55D-11 DEPred=-2.41D-11 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00236 0.00315 0.00375 0.00885 Eigenvalues --- 0.01183 0.01434 0.01549 0.01656 0.01827 Eigenvalues --- 0.01876 0.01944 0.01997 0.02035 0.02115 Eigenvalues --- 0.02130 0.02166 0.02173 0.02179 0.02211 Eigenvalues --- 0.02230 0.02235 0.02248 0.02302 0.02430 Eigenvalues --- 0.02494 0.02559 0.02597 0.02625 0.02851 Eigenvalues --- 0.03016 0.03809 0.04098 0.05278 0.05660 Eigenvalues --- 0.05742 0.05898 0.06624 0.06704 0.07539 Eigenvalues --- 0.08076 0.08521 0.09216 0.10176 0.12335 Eigenvalues --- 0.13059 0.14579 0.15540 0.15848 0.15897 Eigenvalues --- 0.15964 0.16000 0.16001 0.16017 0.16110 Eigenvalues --- 0.16421 0.17557 0.19265 0.20361 0.21127 Eigenvalues --- 0.21994 0.22361 0.22872 0.22986 0.23972 Eigenvalues --- 0.24035 0.24298 0.24362 0.24665 0.24994 Eigenvalues --- 0.25378 0.25848 0.26207 0.27141 0.28148 Eigenvalues --- 0.29157 0.29876 0.30683 0.32045 0.32384 Eigenvalues --- 0.33246 0.34214 0.34395 0.34978 0.35127 Eigenvalues --- 0.35287 0.35321 0.35371 0.35441 0.35473 Eigenvalues --- 0.35516 0.35665 0.35741 0.35771 0.35928 Eigenvalues --- 0.36004 0.36319 0.36818 0.40506 0.42309 Eigenvalues --- 0.42763 0.43261 0.44568 0.46054 0.46482 Eigenvalues --- 0.46903 0.47698 0.48367 0.49431 0.49933 Eigenvalues --- 0.51272 0.51605 0.52159 0.52784 0.53606 Eigenvalues --- 0.54395 0.56331 0.57304 0.58972 0.60584 Eigenvalues --- 0.65047 0.67544 1.33576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.18026877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49400 0.50600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79717 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98390 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 0.00000 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1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28069 -0.00000 -0.00000 0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 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0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 -0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81196 -0.00000 -0.00001 0.00000 -0.00001 -0.81197 D6 1.73868 -0.00000 -0.00001 0.00000 -0.00001 1.73867 D7 2.95993 0.00000 -0.00001 0.00000 -0.00001 2.95992 D8 -0.00834 -0.00000 0.00000 -0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 -0.00000 0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D13 3.12691 0.00000 0.00000 -0.00000 0.00000 3.12691 D14 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D18 -3.13007 -0.00000 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2.75476 -0.00000 -0.00000 0.00000 -0.00000 2.75476 D74 -0.24312 -0.00000 -0.00000 0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00001 -0.00001 -0.00000 -0.10106 D76 3.01425 0.00000 0.00001 -0.00001 -0.00001 3.01424 D77 1.23575 0.00000 0.00001 -0.00001 -0.00000 1.23575 D78 -1.93213 0.00000 0.00001 -0.00001 -0.00000 -1.93213 D79 -2.69643 0.00000 0.00001 -0.00001 0.00000 -2.69643 D80 0.41887 -0.00000 0.00001 -0.00001 -0.00000 0.41887 D81 0.00602 0.00000 -0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D85 -3.13147 -0.00000 -0.00002 -0.00001 -0.00003 -3.13150 D86 0.01015 -0.00000 -0.00002 -0.00001 -0.00003 0.01012 D87 0.01009 -0.00000 -0.00002 -0.00001 -0.00003 0.01005 D88 -3.13149 -0.00000 -0.00002 -0.00001 -0.00003 -3.13152 D89 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.090566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714801 5.283736 7.309054 2 9 0 -1.130370 7.886303 3.768894 3 9 0 3.826261 9.716516 3.933271 4 8 0 3.137645 5.680852 4.877205 5 1 0 3.380828 5.430046 3.960017 6 7 0 5.335956 7.391611 0.973732 7 7 0 4.510273 5.992793 2.527557 8 7 0 5.002907 7.110390 3.114393 9 7 0 2.012568 7.549085 8.470225 10 7 0 -0.431779 9.366577 15.445808 11 6 0 4.730259 6.212078 1.245481 12 6 0 5.485292 7.930082 2.170503 13 6 0 4.930808 7.266225 4.557781 14 6 0 3.525319 6.992678 5.056354 15 6 0 2.377717 8.046683 4.914701 16 6 0 1.039999 7.523723 4.556903 17 6 0 0.084626 8.353351 4.103935 18 6 0 0.277539 9.784785 4.203488 19 6 0 1.553417 10.216487 4.185606 20 6 0 2.587015 9.398808 4.376354 21 6 0 3.030336 7.621059 6.288091 22 6 0 2.280728 6.932603 7.358750 23 6 0 1.075156 5.487433 8.887480 24 6 0 1.326167 6.745626 9.353967 25 6 0 0.940857 7.293136 10.667809 26 6 0 0.253386 6.519220 11.609362 27 6 0 -0.101815 7.047226 12.837626 28 6 0 0.228728 8.370364 13.146686 29 6 0 0.915494 9.153475 12.215201 30 6 0 1.265646 8.614956 10.988945 31 6 0 -0.136842 8.921807 14.418788 32 1 0 4.443858 5.496611 0.488060 33 1 0 5.924443 8.890483 2.396128 34 1 0 0.834943 6.468739 4.676326 35 1 0 -0.580585 10.403738 4.459060 36 1 0 3.635154 8.426717 6.690383 37 1 0 0.561125 4.674044 9.376891 38 1 0 -0.009919 5.491682 11.387334 39 1 0 -0.634180 6.439747 13.560156 40 1 0 1.171464 10.178996 12.455098 41 1 0 1.797471 9.215136 10.261731 42 1 0 5.269814 8.266259 4.808507 43 1 0 5.592490 6.534128 5.027358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234604 0.000000 3 F 5.958499 5.286293 0.000000 4 O 2.845360 4.930347 4.201403 0.000000 5 H 3.743407 5.140101 4.309635 0.981466 0.000000 6 N 7.595538 7.061942 4.055025 4.795453 4.072857 7 N 5.583918 6.078088 4.038566 2.739026 1.908998 8 N 5.634135 6.216712 2.974382 2.937735 2.483903 9 N 2.562965 5.665183 5.345203 4.203080 5.167634 10 N 9.353297 11.791080 12.279735 11.748222 12.726179 11 C 6.835329 6.596789 4.508050 4.001005 3.130694 12 C 6.901047 6.806156 3.008501 4.230452 3.725763 13 C 4.673592 6.143674 2.759341 2.414721 2.476149 14 C 3.357546 4.912389 2.961618 1.379591 1.914327 15 C 3.715677 3.693951 2.418642 2.485167 2.960480 16 C 3.612096 2.337290 3.600072 2.810496 3.196754 17 C 4.727874 1.344100 3.985872 4.130510 4.408102 18 C 5.654175 2.403188 3.559650 5.047412 5.352890 19 C 5.840719 3.578565 2.340825 4.853872 5.128385 20 C 5.127894 4.059018 1.353881 3.791733 4.068727 21 C 2.869856 4.871158 3.251095 2.401358 3.216102 22 C 1.743991 5.043035 4.676832 2.908479 3.875471 23 C 1.715246 6.067853 7.070921 4.513710 5.440525 24 C 2.543586 6.207154 6.667879 4.945360 5.920057 25 C 3.989726 7.227507 7.717016 6.399721 7.376926 26 C 4.706889 8.078158 9.050443 7.371821 8.335447 27 C 6.080716 9.165363 10.091701 8.702263 9.672436 28 C 6.768577 9.488122 9.982054 9.169492 10.147714 29 C 6.299528 8.782448 8.796588 8.416843 9.385619 30 C 4.984011 7.642053 7.586351 7.033257 8.001467 31 C 8.198321 10.746145 11.237608 10.595653 11.573776 32 H 7.349763 6.895398 5.482564 4.583092 3.631659 33 H 7.407196 7.256946 2.729012 4.921760 4.570596 34 H 3.018218 2.587543 4.477518 2.442038 2.841392 35 H 6.293304 2.667597 4.490993 6.025423 6.378044 36 H 3.734815 5.615815 3.049880 3.327898 4.061972 37 H 2.445127 6.680524 8.106827 5.281978 6.153437 38 H 4.432862 8.064133 9.387681 7.233583 8.164925 39 H 6.777194 9.909972 11.104489 9.497169 10.454782 40 H 7.123241 9.273889 8.937750 9.029043 9.979991 41 H 4.917423 7.245343 6.664592 6.578780 7.519676 42 H 5.271271 6.495192 2.225562 3.351894 3.511738 43 H 4.669700 6.972013 3.800551 2.603247 2.692520 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201653 6.631431 6.149757 0.000000 10 N 15.703765 14.236836 13.663454 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203574 14.605101 13 C 3.609055 2.433164 1.453565 4.889106 12.317384 14 C 4.483900 2.892182 2.443017 3.775251 11.368148 15 C 4.971070 3.803251 3.318038 3.608696 10.979053 16 C 5.595696 4.301720 4.237490 4.032447 11.141387 17 C 6.188665 5.257713 5.168523 4.840279 11.398745 18 C 6.461129 5.924862 5.537836 5.119935 11.272435 19 C 5.709961 5.415876 4.763855 5.067921 11.465404 20 C 4.812832 4.326420 3.558923 4.528934 11.473751 21 C 5.797495 4.356958 3.771496 2.408888 9.944689 22 C 7.093205 5.403197 5.045436 1.298976 8.870312 23 C 9.187368 7.245967 7.168665 2.302879 7.767257 24 C 9.312574 7.570017 7.251465 1.377567 6.860779 25 C 10.644328 8.983057 8.578329 2.458342 5.386331 26 C 11.819907 10.043774 9.750483 3.742930 4.826511 27 C 13.055265 11.343752 10.981959 4.878183 3.505835 28 C 13.237166 11.694032 11.181557 5.072068 2.591268 29 C 12.207181 10.805683 10.183607 4.219299 3.506762 30 C 10.879728 9.433898 8.845304 2.835123 4.828024 31 C 14.596663 13.098709 12.549407 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592950 16.201318 33 H 2.148521 3.227035 2.129287 7.348250 14.523167 34 H 5.900848 4.283898 4.497029 4.116749 11.224250 35 H 7.498392 7.007423 6.620397 5.564435 11.036597 36 H 6.053451 4.900912 4.048601 2.563370 9.699523 37 H 10.039784 8.015500 8.055066 3.345831 7.735469 38 H 11.858803 9.958860 9.807659 4.102789 5.627077 39 H 13.963046 12.181273 11.888670 5.843227 3.487547 40 H 12.527341 11.279539 10.552017 4.848000 3.489235 41 H 10.105100 8.806829 8.111055 2.455909 5.645099 42 H 3.933813 3.308818 2.068162 4.952996 12.119036 43 H 4.151261 2.777272 2.083055 5.069449 12.363604 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539145 0.000000 14 C 4.072342 3.612251 1.516181 0.000000 15 C 4.728997 4.147438 2.693471 1.564604 0.000000 16 C 5.128738 5.061686 3.899321 2.590034 1.480201 17 C 5.859839 5.751913 4.987314 3.820589 2.451459 18 C 6.429678 5.890131 5.302979 4.367072 2.817369 19 C 5.896775 4.974729 4.499926 3.878085 2.432920 20 C 4.954907 3.927206 3.173987 2.670632 1.470328 21 C 5.504806 4.803836 2.594548 1.468690 1.579009 22 C 6.625060 6.179167 3.870356 2.617946 2.687742 23 C 8.502061 8.398430 6.064359 4.790260 4.901979 24 C 8.810225 8.384713 6.022280 4.833920 4.744005 25 C 10.213154 9.657215 7.297457 6.185317 5.977512 26 C 11.293660 10.883723 8.494768 7.339729 7.187796 27 C 12.586669 12.074051 9.691805 8.585294 8.361802 28 C 12.905839 12.177927 9.853830 8.844151 8.514018 29 C 11.980777 11.102959 8.849889 7.920185 7.527309 30 C 10.616612 9.799969 7.524118 6.552369 6.201296 31 C 14.302704 13.513416 11.209884 10.236608 9.869981 32 H 1.080558 3.136397 4.464447 4.894000 5.510623 33 H 3.150224 1.079874 2.880671 4.053920 4.431081 34 H 5.197120 5.480914 4.174464 2.767138 2.219657 35 H 7.490138 6.939116 6.342648 5.371270 3.809838 36 H 5.979200 4.909070 2.751990 2.176829 2.208760 37 H 9.266448 9.315645 7.002668 5.729707 5.880973 38 H 11.218085 11.004231 8.614092 7.404877 7.356888 39 H 13.434295 13.015116 10.615786 9.482712 9.295034 40 H 12.411969 11.377153 9.218704 8.392537 7.928391 41 H 9.945470 8.984396 6.793460 5.917832 5.503880 42 H 4.148003 2.668054 1.085291 2.174098 2.902364 43 H 3.892268 3.181477 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639684 3.739518 4.074944 3.652120 2.647954 22 C 3.120766 4.175549 4.701424 4.624037 3.882095 23 C 4.785563 5.663651 6.406497 6.685829 6.159125 24 C 4.868177 5.629302 6.071535 6.229805 5.779769 25 C 6.116058 6.703851 6.959579 7.137237 6.835648 26 C 7.166936 7.728128 8.093916 8.394761 8.127377 27 C 8.372644 8.832785 9.065676 9.361702 9.184381 28 C 8.669449 9.043916 9.054489 9.244670 9.139909 29 C 7.830781 8.192874 8.061829 8.124736 8.018834 30 C 6.527854 6.990466 6.956097 6.995222 6.788726 31 C 10.029775 10.332879 10.260059 10.452330 10.416209 32 H 5.678989 6.343375 7.039251 6.656105 5.813247 33 H 5.513146 6.108075 5.996154 4.905751 3.913837 34 H 1.081342 2.107693 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393330 4.393470 3.716290 2.719979 37 H 5.619812 6.447358 7.277650 7.658509 7.171680 38 H 7.203215 7.825981 8.373828 8.754009 8.435848 39 H 9.221521 9.674642 9.978364 10.340771 10.172235 40 H 8.333621 8.617199 8.309246 8.278393 8.238846 41 H 5.998309 6.449416 6.271922 6.162919 5.940941 42 H 4.301860 5.233562 5.253074 4.242994 2.943949 43 H 4.682500 5.873572 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344902 9.049779 9.480735 10.914477 33 H 5.013449 6.460462 8.788287 8.611392 9.788174 34 H 2.957258 3.082347 4.330645 4.711506 6.048861 35 H 4.911965 5.352018 6.820736 6.401374 7.109092 36 H 1.084771 2.124515 4.474396 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760565 4.149339 6.477272 6.206922 7.349711 43 H 3.055406 4.069636 6.033443 6.079950 7.350407 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250635 13.647952 12.780761 11.405862 33 H 11.075534 12.195830 12.177282 11.026012 9.778385 34 H 6.957568 8.235228 8.702338 8.003058 6.681385 35 H 8.179964 9.038571 8.959043 7.997445 7.017671 36 H 6.266678 7.325062 7.300053 6.200673 4.911989 37 H 2.912611 4.248314 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629503 9.736899 9.744158 8.637498 7.372433 43 H 8.475201 9.679291 9.902788 8.966625 7.654538 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464194 4.165480 0.000000 34 H 10.093438 5.613454 6.080062 0.000000 35 H 10.079147 8.068071 6.990066 4.187498 0.000000 36 H 8.614019 6.907122 4.888410 3.966269 5.163320 37 H 6.629584 9.734657 9.760870 5.038970 7.636620 38 H 4.579474 11.774138 11.296472 6.834183 8.512046 39 H 2.673054 14.055450 13.177905 9.004533 9.927036 40 H 2.673625 13.260592 11.199730 8.624880 8.188822 41 H 4.594424 10.786818 8.888477 6.298088 6.382705 42 H 11.046230 5.198021 2.576386 4.787131 6.238437 43 H 11.257231 4.795938 3.547671 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630410 2.244215 0.000000 39 H 8.328809 4.695335 2.451466 0.000000 40 H 6.509392 6.336589 4.950424 4.296916 0.000000 41 H 4.093069 4.788842 4.289260 4.949275 2.476241 42 H 2.497862 7.479699 8.880024 10.713760 8.883996 43 H 3.190409 6.906011 8.539496 10.563569 9.380931 41 42 43 41 H 0.000000 42 H 6.534156 0.000000 43 H 6.999189 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132313138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000014 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2073 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2576 1358. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001028 0.000000224 -0.000000485 2 9 0.000000511 0.000001955 -0.000000440 3 9 0.000001189 -0.000000253 0.000000641 4 8 -0.000000602 -0.000000066 -0.000000070 5 1 -0.000000477 -0.000000067 -0.000000285 6 7 0.000000708 -0.000000455 0.000000371 7 7 -0.000000030 -0.000000256 0.000000161 8 7 0.000000250 -0.000000676 0.000000297 9 7 -0.000000224 -0.000000230 -0.000000120 10 7 -0.000000461 -0.000000354 -0.000000266 11 6 0.000000271 -0.000000067 0.000000078 12 6 0.000000911 -0.000000686 0.000000678 13 6 0.000000247 -0.000000843 0.000000418 14 6 0.000000095 -0.000000160 0.000000057 15 6 0.000000436 0.000000199 0.000000019 16 6 0.000000350 0.000000873 -0.000000186 17 6 0.000000879 0.000001493 -0.000000127 18 6 0.000001185 0.000001122 0.000000088 19 6 0.000001564 0.000000841 0.000000389 20 6 0.000001483 0.000000190 0.000000313 21 6 0.000000033 -0.000000319 0.000000225 22 6 -0.000000300 -0.000000119 -0.000000091 23 6 -0.000001238 0.000000070 -0.000000446 24 6 -0.000000717 -0.000000008 -0.000000271 25 6 -0.000000691 -0.000000109 -0.000000191 26 6 -0.000001131 0.000000020 -0.000000392 27 6 -0.000001091 -0.000000193 -0.000000534 28 6 -0.000000546 -0.000000227 -0.000000301 29 6 -0.000000064 -0.000000311 -0.000000080 30 6 -0.000000169 -0.000000221 0.000000040 31 6 -0.000000622 -0.000000105 0.000000317 32 1 0.000000025 0.000000100 -0.000000016 33 1 0.000001233 -0.000000862 0.000000733 34 1 -0.000000164 0.000000985 -0.000000382 35 1 0.000001611 0.000001647 0.000000090 36 1 0.000000393 -0.000000620 0.000000331 37 1 -0.000001665 0.000000264 -0.000000726 38 1 -0.000001540 0.000000186 -0.000000654 39 1 -0.000001467 0.000000082 -0.000000566 40 1 0.000000271 -0.000000454 0.000000284 41 1 0.000000173 -0.000000393 0.000000229 42 1 0.000000606 -0.000001044 0.000000556 43 1 -0.000000195 -0.000001154 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000070 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 26 66 DE= -1.41D-11 DEPred=-1.09D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00021 0.00210 0.00237 0.00368 0.00828 Eigenvalues --- 0.01202 0.01535 0.01585 0.01664 0.01826 Eigenvalues --- 0.01884 0.01937 0.02001 0.02030 0.02117 Eigenvalues --- 0.02132 0.02142 0.02172 0.02179 0.02211 Eigenvalues --- 0.02230 0.02236 0.02245 0.02294 0.02434 Eigenvalues --- 0.02507 0.02561 0.02590 0.02633 0.02821 Eigenvalues --- 0.03039 0.03837 0.04460 0.05220 0.05648 Eigenvalues --- 0.05780 0.05916 0.06606 0.06712 0.07524 Eigenvalues --- 0.08016 0.08474 0.09182 0.10275 0.12656 Eigenvalues --- 0.13224 0.14543 0.15761 0.15851 0.15958 Eigenvalues --- 0.15999 0.16001 0.16010 0.16031 0.16129 Eigenvalues --- 0.16694 0.17511 0.19321 0.20402 0.21130 Eigenvalues --- 0.22056 0.22638 0.22940 0.23012 0.24030 Eigenvalues --- 0.24041 0.24286 0.24544 0.24655 0.24993 Eigenvalues --- 0.25389 0.25830 0.26255 0.27528 0.28581 Eigenvalues --- 0.29272 0.29864 0.31506 0.32353 0.32475 Eigenvalues --- 0.33274 0.34248 0.34452 0.35004 0.35135 Eigenvalues --- 0.35279 0.35343 0.35381 0.35464 0.35483 Eigenvalues --- 0.35568 0.35694 0.35772 0.35810 0.36001 Eigenvalues --- 0.36183 0.36366 0.36897 0.40483 0.42353 Eigenvalues --- 0.42764 0.43482 0.45402 0.46051 0.46772 Eigenvalues --- 0.46925 0.48058 0.48428 0.49524 0.50960 Eigenvalues --- 0.51268 0.52036 0.52609 0.52796 0.54033 Eigenvalues --- 0.55990 0.56405 0.58711 0.59630 0.63779 Eigenvalues --- 0.66179 0.67664 1.31165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.19852216D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16992 0.83008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53970 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 0.00000 0.00000 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2.12062 A59 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 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-0.00000 -0.92706 D37 2.85159 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 -0.00000 -0.00000 -0.00000 1.54332 D39 -0.04050 -0.00000 0.00000 0.00001 0.00001 -0.04049 D40 -2.56441 -0.00000 -0.00000 0.00001 0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 0.00001 0.00001 2.45189 D42 -0.07203 -0.00000 -0.00000 0.00001 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 0.00000 -0.00001 -0.00001 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86200 -0.00000 -0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 -0.00000 -0.00000 -0.00000 -0.00001 0.29381 D49 -0.26755 -0.00000 -0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 -0.00000 -0.00001 2.30848 D52 -0.81888 -0.00000 -0.00000 -0.00000 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05221 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 -0.00000 -0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 -0.00000 0.00001 0.00001 0.50084 D57 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 -0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 -0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75476 0.00000 0.00000 -0.00001 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00000 0.00003 0.00003 -0.10102 D76 3.01424 0.00000 0.00000 0.00003 0.00003 3.01427 D77 1.23575 0.00000 0.00000 0.00003 0.00003 1.23578 D78 -1.93213 0.00000 0.00000 0.00002 0.00003 -1.93211 D79 -2.69643 0.00000 -0.00000 0.00003 0.00003 -2.69640 D80 0.41887 0.00000 0.00000 0.00002 0.00003 0.41890 D81 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13150 0.00000 0.00002 -0.00000 0.00002 -3.13147 D86 0.01012 0.00000 0.00002 -0.00000 0.00002 0.01014 D87 0.01005 0.00000 0.00003 -0.00000 0.00002 0.01008 D88 -3.13152 0.00000 0.00003 -0.00000 0.00002 -3.13149 D89 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.238685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714848 5.283716 7.309067 2 9 0 -1.130377 7.886343 3.768968 3 9 0 3.826273 9.716506 3.933259 4 8 0 3.137641 5.680846 4.877195 5 1 0 3.380811 5.430046 3.960002 6 7 0 5.335946 7.391605 0.973713 7 7 0 4.510241 5.992797 2.527535 8 7 0 5.002898 7.110381 3.114374 9 7 0 2.012583 7.549077 8.470224 10 7 0 -0.431852 9.366600 15.445769 11 6 0 4.730227 6.212083 1.245459 12 6 0 5.485297 7.930068 2.170487 13 6 0 4.930813 7.266209 4.557764 14 6 0 3.525326 6.992668 5.056348 15 6 0 2.377732 8.046683 4.914713 16 6 0 1.040004 7.523737 4.556933 17 6 0 0.084630 8.353377 4.103990 18 6 0 0.277557 9.784809 4.203552 19 6 0 1.553440 10.216498 4.185648 20 6 0 2.587034 9.398808 4.376369 21 6 0 3.030362 7.621047 6.288095 22 6 0 2.280755 6.932590 7.358754 23 6 0 1.075195 5.487417 8.887490 24 6 0 1.326187 6.745616 9.353968 25 6 0 0.940860 7.293133 10.667803 26 6 0 0.253417 6.519207 11.609368 27 6 0 -0.101804 7.047220 12.837623 28 6 0 0.228693 8.370374 13.146664 29 6 0 0.915433 9.153493 12.215167 30 6 0 1.265605 8.614968 10.988919 31 6 0 -0.136898 8.921824 14.418757 32 1 0 4.443808 5.496625 0.488035 33 1 0 5.924468 8.890458 2.396115 34 1 0 0.834942 6.468754 4.676351 35 1 0 -0.580555 10.403768 4.459147 36 1 0 3.635191 8.426697 6.690385 37 1 0 0.561170 4.674026 9.376904 38 1 0 -0.009852 5.491656 11.387355 39 1 0 -0.634148 6.439733 13.560163 40 1 0 1.171368 10.179027 12.455048 41 1 0 1.797410 9.215156 10.261697 42 1 0 5.269826 8.266240 4.808491 43 1 0 5.592496 6.534107 5.027331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234623 0.000000 3 F 5.958509 5.286291 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140108 4.309628 0.981466 0.000000 6 N 7.595542 7.061979 4.055020 4.795457 4.072860 7 N 5.583912 6.078095 4.038550 2.739023 1.908995 8 N 5.634130 6.216725 2.974375 2.937735 2.483904 9 N 2.562965 5.665135 5.345211 4.203082 5.167634 10 N 9.353297 11.790962 12.279737 11.748226 12.726181 11 C 6.835329 6.596811 4.508035 4.001006 3.130695 12 C 6.901049 6.806188 3.008502 4.230456 3.725767 13 C 4.673583 6.143679 2.759342 2.414721 2.476151 14 C 3.357542 4.912390 2.961620 1.379591 1.914327 15 C 3.715687 3.693951 2.418643 2.485167 2.960478 16 C 3.612112 2.337290 3.600070 2.810498 3.196756 17 C 4.727891 1.344100 3.985870 4.130514 4.408107 18 C 5.654190 2.403189 3.559650 5.047414 5.352893 19 C 5.840731 3.578564 2.340825 4.853872 5.128385 20 C 5.127905 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871153 3.251104 2.401359 3.216102 22 C 1.743991 5.043019 4.676840 2.908479 3.875471 23 C 1.715246 6.067838 7.070929 4.513709 5.440523 24 C 2.543586 6.207108 6.667886 4.945361 5.920057 25 C 3.989726 7.227437 7.717022 6.399723 7.376926 26 C 4.706889 8.078107 9.050452 7.371821 8.335446 27 C 6.080716 9.165293 10.091709 8.702264 9.672436 28 C 6.768577 9.488021 9.982058 9.169495 10.147715 29 C 6.299528 8.782328 8.796589 8.416847 9.385622 30 C 4.984011 7.641945 7.586353 7.033261 8.001469 31 C 8.198322 10.746033 11.237611 10.595657 11.573778 32 H 7.349764 6.895419 5.482546 4.583092 3.631659 33 H 7.407198 7.256984 2.729027 4.921765 4.570601 34 H 3.018235 2.587543 4.477515 2.442041 2.841394 35 H 6.293318 2.667599 4.490993 6.025424 6.378046 36 H 3.734811 5.615808 3.049896 3.327899 4.061972 37 H 2.445127 6.680513 8.106835 5.281976 6.153435 38 H 4.432862 8.064114 9.387693 7.233581 8.164923 39 H 6.777194 9.909915 11.104498 9.497170 10.454781 40 H 7.123241 9.273749 8.937748 9.029049 9.979994 41 H 4.917424 7.245220 6.664591 6.578786 7.519679 42 H 5.271262 6.495193 2.225567 3.351894 3.511739 43 H 4.669684 6.972018 3.800553 2.603249 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631430 6.149761 0.000000 10 N 15.703773 14.236839 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320801 2.198008 1.339970 7.203582 14.605115 13 C 3.609055 2.433165 1.453565 4.889113 12.317405 14 C 4.483905 2.892178 2.443018 3.775253 11.368152 15 C 4.971080 3.803244 3.318038 3.608685 10.979029 16 C 5.595716 4.301718 4.237496 4.032419 11.141331 17 C 6.188696 5.257716 5.168533 4.840238 11.398654 18 C 6.461159 5.924862 5.537844 5.119893 11.272338 19 C 5.709982 5.415872 4.763859 5.067893 11.465340 20 C 4.812842 4.326410 3.558923 4.528924 11.473723 21 C 5.797501 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245963 7.168663 2.302879 7.767256 24 C 9.312580 7.570015 7.251468 1.377567 6.860779 25 C 10.644334 8.983057 8.578335 2.458343 5.386331 26 C 11.819913 10.043772 9.750486 3.742930 4.826511 27 C 13.055271 11.343751 10.981964 4.878183 3.505835 28 C 13.237173 11.694033 11.181567 5.072068 2.591268 29 C 12.207189 10.805687 10.183619 4.219299 3.506762 30 C 10.879736 9.433900 8.845315 2.835123 4.828024 31 C 14.596670 13.098712 12.549418 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201313 33 H 2.148521 3.227035 2.129287 7.348262 14.523188 34 H 5.900866 4.283896 4.497034 4.116723 11.224199 35 H 7.498424 7.007424 6.620405 5.564383 11.036470 36 H 6.053455 4.900909 4.048600 2.563377 9.699536 37 H 10.039788 8.015496 8.055063 3.345831 7.735468 38 H 11.858807 9.958856 9.807658 4.102789 5.627077 39 H 13.963051 12.181271 11.888673 5.843227 3.487547 40 H 12.527349 11.279544 10.552033 4.848000 3.489235 41 H 10.105108 8.806833 8.111070 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953004 12.119059 43 H 4.151257 2.777278 2.083055 5.069463 12.363641 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612257 1.516181 0.000000 15 C 4.728997 4.147449 2.693469 1.564602 0.000000 16 C 5.128746 5.061705 3.899323 2.590035 1.480202 17 C 5.859855 5.751941 4.987317 3.820590 2.451459 18 C 6.429692 5.890159 5.302980 4.367072 2.817369 19 C 5.896781 4.974750 4.499925 3.878084 2.432918 20 C 4.954906 3.927218 3.173986 2.670632 1.470328 21 C 5.504807 4.803842 2.594546 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064357 4.790258 4.901980 24 C 8.810225 8.384720 6.022285 4.833920 4.743997 25 C 10.213155 9.657224 7.297467 6.185319 5.977498 26 C 11.293660 10.883730 8.494773 7.339729 7.187788 27 C 12.586670 12.074060 9.691814 8.585295 8.361790 28 C 12.905840 12.177939 9.853847 8.844154 8.513997 29 C 11.980778 11.102974 8.849912 7.920189 7.527282 30 C 10.616614 9.799982 7.524138 6.552374 6.201271 31 C 14.302705 13.513429 11.209903 10.236612 9.869958 32 H 1.080558 3.136397 4.464448 4.894000 5.510621 33 H 3.150224 1.079875 2.880670 4.053928 4.431098 34 H 5.197129 5.480930 4.174465 2.767138 2.219658 35 H 7.490154 6.939144 6.342647 5.371267 3.809836 36 H 5.979201 4.909075 2.751989 2.176830 2.208761 37 H 9.266448 9.315647 7.002664 5.729706 5.880975 38 H 11.218085 11.004235 8.614089 7.404875 7.356889 39 H 13.434295 13.015123 10.615792 9.482712 9.295026 40 H 12.411971 11.377170 9.218733 8.392543 7.928358 41 H 9.945472 8.984411 6.793487 5.917838 5.503848 42 H 4.148003 2.668053 1.085291 2.174098 2.902360 43 H 3.892270 3.181471 1.092836 2.117619 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739513 4.074938 3.652116 2.647956 22 C 3.120757 4.175535 4.701410 4.624029 3.882095 23 C 4.785558 5.663640 6.406488 6.685825 6.159128 24 C 4.868154 5.629266 6.071499 6.229783 5.779762 25 C 6.116023 6.703796 6.959523 7.137202 6.835634 26 C 7.166913 7.728090 8.093877 8.394739 8.127370 27 C 8.372612 8.832732 9.065622 9.361669 9.184369 28 C 8.669400 9.043837 9.054406 9.244616 9.139886 29 C 7.830720 8.192778 8.061726 8.124667 8.018802 30 C 6.527797 6.990378 6.956003 6.995159 6.788697 31 C 10.029722 10.332794 10.259967 10.452269 10.416183 32 H 5.678996 6.343389 7.039263 6.656108 5.813242 33 H 5.513171 6.108109 5.996190 4.905782 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393324 4.393463 3.716287 2.719982 37 H 5.619810 6.447351 7.277645 7.658508 7.171683 38 H 7.203210 7.825969 8.373816 8.754005 8.435851 39 H 9.221497 9.674600 9.978322 10.340746 10.172227 40 H 8.333550 8.617086 8.309121 8.278307 8.238805 41 H 5.998241 6.449313 6.271809 6.162839 5.940902 42 H 4.301859 5.233562 5.253071 4.242991 2.943946 43 H 4.682502 5.873575 6.284445 5.530137 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344901 9.049778 9.480733 10.914474 33 H 5.013458 6.460471 8.788293 8.611403 9.788188 34 H 2.957256 3.082338 4.330639 4.711483 6.048827 35 H 4.911955 5.351999 6.820721 6.401329 7.109019 36 H 1.084771 2.124516 4.474396 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760562 4.149339 6.477270 6.206927 7.349722 43 H 3.055404 4.069637 6.033440 6.079960 7.350425 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647948 12.780756 11.405858 33 H 11.075545 12.195843 12.177300 11.026033 9.778404 34 H 6.957546 8.235198 8.702292 8.003003 6.681334 35 H 8.179913 9.038500 8.958935 7.997313 7.017552 36 H 6.266682 7.325068 7.300064 6.200688 4.912004 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736909 9.744177 8.637523 7.372455 43 H 8.475211 9.679308 9.902818 8.966665 7.654574 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464214 4.165480 0.000000 34 H 10.093389 5.613460 6.080083 0.000000 35 H 10.079028 8.068085 6.990102 4.187498 0.000000 36 H 8.614031 6.907121 4.888417 3.966267 5.163308 37 H 6.629583 9.734656 9.760875 5.038968 7.636610 38 H 4.579474 11.774137 11.296478 6.834177 8.512027 39 H 2.673054 14.055448 13.177916 9.004509 9.926980 40 H 2.673625 13.260586 11.199755 8.624815 8.188661 41 H 4.594424 10.786814 8.888499 6.298028 6.382562 42 H 11.046251 5.198020 2.576386 4.787131 6.238431 43 H 11.257265 4.795942 3.547661 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630410 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509411 6.336589 4.950424 4.296916 0.000000 41 H 4.093089 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479696 8.880021 10.713767 8.884028 43 H 3.190406 6.906006 8.539491 10.563580 9.380981 41 42 43 41 H 0.000000 42 H 6.534185 0.000000 43 H 6.999235 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196606 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140609206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000009 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3276 1783. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001052 0.000000249 -0.000000500 2 9 0.000000584 0.000002002 -0.000000458 3 9 0.000001478 -0.000000200 0.000000568 4 8 -0.000000633 -0.000000073 0.000000009 5 1 -0.000000478 -0.000000040 -0.000000302 6 7 0.000000693 -0.000000478 0.000000632 7 7 -0.000000076 -0.000000445 0.000000090 8 7 0.000000366 -0.000000604 0.000000401 9 7 -0.000000215 -0.000000193 0.000000014 10 7 -0.000000457 -0.000000303 -0.000000093 11 6 0.000000307 0.000000000 -0.000000034 12 6 0.000000904 -0.000000539 0.000000379 13 6 0.000000270 -0.000000858 0.000000395 14 6 0.000000206 -0.000000178 0.000000037 15 6 0.000000229 0.000000041 0.000000137 16 6 0.000000456 0.000000768 -0.000000139 17 6 0.000000723 0.000001474 -0.000000158 18 6 0.000001283 0.000001273 0.000000063 19 6 0.000001525 0.000000657 0.000000379 20 6 0.000001210 0.000000329 0.000000422 21 6 -0.000000015 -0.000000243 0.000000102 22 6 -0.000000331 -0.000000192 -0.000000130 23 6 -0.000001298 0.000000081 -0.000000427 24 6 -0.000000704 -0.000000053 -0.000000307 25 6 -0.000000715 -0.000000153 -0.000000242 26 6 -0.000001206 0.000000052 -0.000000364 27 6 -0.000001103 -0.000000122 -0.000000566 28 6 -0.000000542 -0.000000136 -0.000000176 29 6 -0.000000071 -0.000000442 -0.000000007 30 6 -0.000000124 -0.000000144 0.000000089 31 6 -0.000000563 -0.000000250 -0.000000046 32 1 0.000000036 0.000000078 0.000000016 33 1 0.000001239 -0.000000908 0.000000737 34 1 -0.000000162 0.000001018 -0.000000363 35 1 0.000001585 0.000001621 0.000000048 36 1 0.000000414 -0.000000597 0.000000335 37 1 -0.000001634 0.000000296 -0.000000727 38 1 -0.000001593 0.000000203 -0.000000678 39 1 -0.000001508 0.000000096 -0.000000593 40 1 0.000000346 -0.000000468 0.000000308 41 1 0.000000220 -0.000000419 0.000000250 42 1 0.000000637 -0.000001015 0.000000563 43 1 -0.000000230 -0.000001182 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000043 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 67 DE= -1.23D-11 DEPred=-4.24D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00025 0.00233 0.00293 0.00339 0.00882 Eigenvalues --- 0.01246 0.01471 0.01544 0.01640 0.01827 Eigenvalues --- 0.01877 0.01939 0.02003 0.02044 0.02117 Eigenvalues --- 0.02136 0.02150 0.02173 0.02181 0.02213 Eigenvalues --- 0.02230 0.02236 0.02253 0.02297 0.02434 Eigenvalues --- 0.02493 0.02556 0.02595 0.02622 0.02844 Eigenvalues --- 0.02980 0.03842 0.03974 0.05169 0.05653 Eigenvalues --- 0.05741 0.05878 0.06642 0.06716 0.07518 Eigenvalues --- 0.07970 0.08350 0.09208 0.10303 0.12295 Eigenvalues --- 0.13048 0.14479 0.15600 0.15841 0.15880 Eigenvalues --- 0.15958 0.16000 0.16001 0.16017 0.16088 Eigenvalues --- 0.16468 0.17550 0.19107 0.20379 0.21120 Eigenvalues --- 0.21981 0.22370 0.22859 0.22904 0.23918 Eigenvalues --- 0.24024 0.24258 0.24336 0.24664 0.24993 Eigenvalues --- 0.25332 0.25799 0.26198 0.26893 0.27905 Eigenvalues --- 0.28981 0.29844 0.30613 0.32055 0.32467 Eigenvalues --- 0.33252 0.34231 0.34361 0.34970 0.35122 Eigenvalues --- 0.35243 0.35321 0.35358 0.35434 0.35469 Eigenvalues --- 0.35500 0.35641 0.35730 0.35782 0.35882 Eigenvalues --- 0.36003 0.36300 0.36883 0.40450 0.42072 Eigenvalues --- 0.42763 0.43048 0.44234 0.46053 0.46401 Eigenvalues --- 0.46922 0.47878 0.48417 0.49016 0.49663 Eigenvalues --- 0.51284 0.51395 0.52005 0.52812 0.53366 Eigenvalues --- 0.54257 0.56366 0.57070 0.58916 0.60635 Eigenvalues --- 0.65013 0.67688 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.52554855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83461 0.16539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81197 -0.00000 0.00000 -0.00000 -0.00000 -0.81197 D6 1.73867 0.00000 0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 0.00000 -0.00000 -0.00000 2.95992 D8 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 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0.00000 -0.92706 D37 2.85158 0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 -0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 -0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 0.00000 -0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21240 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 0.00000 -0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 -0.00000 -0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 -0.00000 -0.00000 -0.00001 1.21320 D58 -2.06715 -0.00000 -0.00000 -0.00000 -0.00001 -2.06715 D59 -0.20896 -0.00000 -0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 -0.00000 -0.00001 -0.00002 -0.00002 -0.10104 D76 3.01427 -0.00000 -0.00001 -0.00001 -0.00002 3.01426 D77 1.23578 -0.00000 -0.00000 -0.00001 -0.00002 1.23576 D78 -1.93211 -0.00000 -0.00000 -0.00001 -0.00002 -1.93212 D79 -2.69640 -0.00000 -0.00000 -0.00001 -0.00002 -2.69642 D80 0.41890 -0.00000 -0.00000 -0.00001 -0.00002 0.41888 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13147 -0.00000 -0.00000 -0.00000 -0.00001 -3.13148 D86 0.01014 -0.00000 -0.00000 -0.00000 -0.00001 0.01013 D87 0.01008 -0.00000 -0.00000 -0.00000 -0.00001 0.01007 D88 -3.13149 -0.00000 -0.00000 -0.00000 -0.00001 -3.13150 D89 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.909403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714821 5.283728 7.309059 2 9 0 -1.130373 7.886321 3.768930 3 9 0 3.826268 9.716510 3.933264 4 8 0 3.137644 5.680849 4.877202 5 1 0 3.380818 5.430046 3.960010 6 7 0 5.335952 7.391610 0.973723 7 7 0 4.510254 5.992797 2.527545 8 7 0 5.002903 7.110385 3.114384 9 7 0 2.012578 7.549080 8.470226 10 7 0 -0.431816 9.366590 15.445788 11 6 0 4.730240 6.212084 1.245469 12 6 0 5.485297 7.930075 2.170496 13 6 0 4.930812 7.266216 4.557773 14 6 0 3.525324 6.992672 5.056352 15 6 0 2.377725 8.046682 4.914707 16 6 0 1.040002 7.523729 4.556917 17 6 0 0.084629 8.353363 4.103962 18 6 0 0.277548 9.784795 4.203519 19 6 0 1.553429 10.216491 4.185627 20 6 0 2.587025 9.398807 4.376362 21 6 0 3.030349 7.621053 6.288093 22 6 0 2.280742 6.932596 7.358752 23 6 0 1.075172 5.487426 8.887484 24 6 0 1.326177 6.745622 9.353968 25 6 0 0.940859 7.293135 10.667806 26 6 0 0.253404 6.519213 11.609366 27 6 0 -0.101807 7.047222 12.837626 28 6 0 0.228711 8.370369 13.146675 29 6 0 0.915462 9.153485 12.215184 30 6 0 1.265624 8.614963 10.988932 31 6 0 -0.136871 8.921816 14.418773 32 1 0 4.443827 5.496623 0.488046 33 1 0 5.924462 8.890469 2.396123 34 1 0 0.834943 6.468745 4.676338 35 1 0 -0.580570 10.403752 4.459103 36 1 0 3.635172 8.426708 6.690384 37 1 0 0.561142 4.674037 9.376896 38 1 0 -0.009881 5.491668 11.387347 39 1 0 -0.634160 6.439739 13.560161 40 1 0 1.171413 10.179013 12.455072 41 1 0 1.797438 9.215148 10.261713 42 1 0 5.269822 8.266248 4.808500 43 1 0 5.592493 6.534116 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201403 0.000000 5 H 3.743406 5.140102 4.309630 0.981466 0.000000 6 N 7.595541 7.061960 4.055020 4.795457 4.072860 7 N 5.583915 6.078087 4.038554 2.739025 1.908997 8 N 5.634134 6.216718 2.974378 2.937736 2.483905 9 N 2.562965 5.665161 5.345207 4.203081 5.167633 10 N 9.353297 11.791022 12.279736 11.748223 12.726180 11 C 6.835329 6.596796 4.508039 4.001007 3.130696 12 C 6.901049 6.806174 3.008502 4.230455 3.725767 13 C 4.673589 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715680 3.693951 2.418642 2.485166 2.960477 16 C 3.612100 2.337290 3.600071 2.810497 3.196753 17 C 4.727878 1.344100 3.985871 4.130512 4.408102 18 C 5.654179 2.403188 3.559650 5.047413 5.352889 19 C 5.840722 3.578564 2.340826 4.853871 5.128383 20 C 5.127897 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043027 4.676836 2.908479 3.875471 23 C 1.715246 6.067843 7.070924 4.513709 5.440524 24 C 2.543586 6.207131 6.667882 4.945360 5.920056 25 C 3.989726 7.227473 7.717019 6.399721 7.376925 26 C 4.706889 8.078135 9.050448 7.371820 8.335446 27 C 6.080715 9.165330 10.091706 8.702263 9.672435 28 C 6.768577 9.488072 9.982056 9.169493 10.147714 29 C 6.299528 8.782388 8.796589 8.416845 9.385620 30 C 4.984011 7.641999 7.586353 7.033259 8.001467 31 C 8.198321 10.746090 11.237610 10.595655 11.573777 32 H 7.349763 6.895402 5.482550 4.583093 3.631660 33 H 7.407199 7.256970 2.729023 4.921764 4.570600 34 H 3.018223 2.587543 4.477517 2.442040 2.841391 35 H 6.293307 2.667598 4.490994 6.025424 6.378043 36 H 3.734813 5.615811 3.049888 3.327898 4.061972 37 H 2.445127 6.680514 8.106830 5.281977 6.153436 38 H 4.432862 8.064127 9.387687 7.233581 8.164923 39 H 6.777194 9.909946 11.104494 9.497169 10.454781 40 H 7.123241 9.273819 8.937750 9.029046 9.979992 41 H 4.917423 7.245281 6.664592 6.578783 7.519678 42 H 5.271267 6.495194 2.225567 3.351894 3.511739 43 H 4.669694 6.972016 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631430 6.149759 0.000000 10 N 15.703769 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605108 13 C 3.609055 2.433165 1.453565 4.889109 12.317395 14 C 4.483902 2.892179 2.443018 3.775252 11.368150 15 C 4.971074 3.803244 3.318038 3.608691 10.979041 16 C 5.595705 4.301715 4.237492 4.032435 11.141360 17 C 6.188679 5.257710 5.168527 4.840260 11.398701 18 C 6.461143 5.924858 5.537839 5.119915 11.272387 19 C 5.709970 5.415869 4.763856 5.067907 11.465372 20 C 4.812836 4.326411 3.558922 4.528929 11.473737 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245965 7.168665 2.302879 7.767256 24 C 9.312577 7.570016 7.251467 1.377567 6.860779 25 C 10.644331 8.983057 8.578332 2.458343 5.386331 26 C 11.819910 10.043772 9.750484 3.742930 4.826512 27 C 13.055267 11.343751 10.981962 4.878183 3.505835 28 C 13.237169 11.694032 11.181562 5.072068 2.591268 29 C 12.207185 10.805684 10.183613 4.219299 3.506762 30 C 10.879732 9.433899 8.845310 2.835123 4.828024 31 C 14.596666 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201314 33 H 2.148521 3.227035 2.129288 7.348257 14.523179 34 H 5.900857 4.283894 4.497031 4.116738 11.224225 35 H 7.498406 7.007419 6.620400 5.564411 11.036535 36 H 6.053452 4.900910 4.048600 2.563373 9.699530 37 H 10.039787 8.015499 8.055066 3.345832 7.735468 38 H 11.858805 9.958857 9.807658 4.102789 5.627077 39 H 13.963048 12.181272 11.888671 5.843227 3.487547 40 H 12.527345 11.279541 10.552026 4.848000 3.489235 41 H 10.105104 8.806831 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151259 2.777277 2.083056 5.069456 12.363623 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147445 2.693470 1.564603 0.000000 16 C 5.128738 5.061697 3.899322 2.590035 1.480201 17 C 5.859843 5.751928 4.987316 3.820589 2.451459 18 C 6.429681 5.890146 5.302980 4.367072 2.817369 19 C 5.896773 4.974740 4.499926 3.878084 2.432919 20 C 4.954903 3.927213 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594548 1.468690 1.579009 22 C 6.625059 6.179170 3.870356 2.617946 2.687741 23 C 8.502062 8.398433 6.064359 4.790260 4.901979 24 C 8.810225 8.384717 6.022283 4.833920 4.744001 25 C 10.213154 9.657220 7.297462 6.185318 5.977505 26 C 11.293660 10.883727 8.494770 7.339729 7.187793 27 C 12.586669 12.074056 9.691809 8.585295 8.361797 28 C 12.905839 12.177934 9.853839 8.844153 8.514008 29 C 11.980777 11.102967 8.849901 7.920187 7.527296 30 C 10.616612 9.799976 7.524129 6.552372 6.201284 31 C 14.302704 13.513423 11.209894 10.236610 9.869970 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053925 4.431093 34 H 5.197122 5.480924 4.174465 2.767139 2.219657 35 H 7.490141 6.939131 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002667 5.729707 5.880972 38 H 11.218085 11.004233 8.614090 7.404876 7.356889 39 H 13.434294 13.015120 10.615789 9.482712 9.295031 40 H 12.411969 11.377163 9.218720 8.392540 7.928375 41 H 9.945470 8.984404 6.793475 5.917836 5.503864 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624032 3.882095 23 C 4.785559 5.663643 6.406490 6.685824 6.159125 24 C 4.868166 5.629284 6.071517 6.229793 5.779766 25 C 6.116042 6.703825 6.959552 7.137219 6.835641 26 C 7.166926 7.728110 8.093898 8.394751 8.127374 27 C 8.372629 8.832760 9.065650 9.361686 9.184376 28 C 8.669425 9.043877 9.054448 9.244643 9.139898 29 C 7.830751 8.192826 8.061777 8.124701 8.018818 30 C 6.527826 6.990422 6.956050 6.995190 6.788711 31 C 10.029749 10.332837 10.260014 10.452300 10.416196 32 H 5.678987 6.343376 7.039250 6.656100 5.813239 33 H 5.513162 6.108096 5.996177 4.905771 3.913852 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619808 6.447351 7.277644 7.658505 7.171680 38 H 7.203214 7.825977 8.373824 8.754008 8.435850 39 H 9.221511 9.674623 9.978345 10.340759 10.172232 40 H 8.333586 8.617142 8.309183 8.278349 8.238825 41 H 5.998275 6.449364 6.271864 6.162877 5.940921 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049778 9.480733 10.914475 33 H 5.013456 6.460468 8.788292 8.611399 9.788182 34 H 2.957258 3.082343 4.330641 4.711495 6.048845 35 H 4.911960 5.352008 6.820726 6.401352 7.109056 36 H 1.084771 2.124516 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349717 43 H 3.055406 4.069637 6.033443 6.079956 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647949 12.780757 11.405859 33 H 11.075541 12.195837 12.177293 11.026024 9.778396 34 H 6.957558 8.235214 8.702316 8.003030 6.681360 35 H 8.179941 9.038537 8.958990 7.997379 7.017611 36 H 6.266680 7.325065 7.300058 6.200681 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736903 9.744168 8.637512 7.372445 43 H 8.475206 9.679299 9.902804 8.966647 7.654557 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093414 5.613453 6.080076 0.000000 35 H 10.079089 8.068071 6.990089 4.187498 0.000000 36 H 8.614025 6.907120 4.888414 3.966268 5.163313 37 H 6.629583 9.734657 9.760875 5.038966 7.636610 38 H 4.579475 11.774137 11.296476 6.834182 8.512039 39 H 2.673054 14.055448 13.177911 9.004522 9.927010 40 H 2.673625 13.260588 11.199744 8.624848 8.188741 41 H 4.594424 10.786815 8.888490 6.298058 6.382632 42 H 11.046241 5.198020 2.576386 4.787132 6.238436 43 H 11.257249 4.795941 3.547665 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630410 2.244215 0.000000 39 H 8.328811 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093080 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880022 10.713763 8.884013 43 H 3.190409 6.906011 8.539492 10.563574 9.380958 41 42 43 41 H 0.000000 42 H 6.534172 0.000000 43 H 6.999214 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137412356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000005 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1178 245. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001028 0.000000085 -0.000000412 2 9 0.000000648 0.000001993 -0.000000388 3 9 0.000001191 -0.000000286 0.000000638 4 8 -0.000000531 -0.000000072 -0.000000221 5 1 -0.000000522 -0.000000046 -0.000000168 6 7 0.000000853 -0.000000357 0.000000288 7 7 -0.000000048 -0.000000109 0.000000118 8 7 0.000000352 -0.000000675 0.000000261 9 7 -0.000000346 -0.000000150 -0.000000074 10 7 -0.000000519 -0.000000303 -0.000000100 11 6 0.000000162 -0.000000261 0.000000232 12 6 0.000000820 -0.000000716 0.000000762 13 6 0.000000174 -0.000000796 0.000000293 14 6 0.000000013 -0.000000281 0.000000104 15 6 0.000000632 0.000000351 0.000000086 16 6 0.000000260 0.000000931 -0.000000226 17 6 0.000000650 0.000001355 -0.000000208 18 6 0.000001360 0.000001257 0.000000115 19 6 0.000001633 0.000000730 0.000000380 20 6 0.000001284 0.000000268 0.000000270 21 6 0.000000146 -0.000000281 0.000000146 22 6 -0.000000356 -0.000000137 -0.000000070 23 6 -0.000001165 0.000000144 -0.000000519 24 6 -0.000000730 -0.000000073 -0.000000276 25 6 -0.000000664 -0.000000083 -0.000000231 26 6 -0.000001142 0.000000030 -0.000000428 27 6 -0.000001066 0.000000142 -0.000000353 28 6 -0.000000620 -0.000000198 -0.000000089 29 6 -0.000000205 -0.000000389 0.000000180 30 6 -0.000000170 -0.000000294 0.000000051 31 6 -0.000000436 -0.000000334 -0.000000297 32 1 0.000000014 0.000000090 -0.000000054 33 1 0.000001261 -0.000000880 0.000000765 34 1 -0.000000173 0.000000900 -0.000000390 35 1 0.000001591 0.000001628 0.000000107 36 1 0.000000399 -0.000000613 0.000000370 37 1 -0.000001626 0.000000276 -0.000000727 38 1 -0.000001547 0.000000169 -0.000000668 39 1 -0.000001451 0.000000097 -0.000000622 40 1 0.000000278 -0.000000512 0.000000256 41 1 0.000000206 -0.000000394 0.000000196 42 1 0.000000600 -0.000001025 0.000000577 43 1 -0.000000183 -0.000001181 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000069 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 68 DE= 1.46D-11 DEPred=-8.91D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00014 0.00121 0.00224 0.00389 0.00858 Eigenvalues --- 0.01211 0.01514 0.01595 0.01656 0.01827 Eigenvalues --- 0.01886 0.01908 0.01989 0.02036 0.02104 Eigenvalues --- 0.02117 0.02134 0.02172 0.02181 0.02213 Eigenvalues --- 0.02229 0.02237 0.02248 0.02298 0.02430 Eigenvalues --- 0.02500 0.02559 0.02569 0.02617 0.02809 Eigenvalues --- 0.02966 0.03767 0.04588 0.05137 0.05639 Eigenvalues --- 0.05778 0.05893 0.06562 0.06712 0.07524 Eigenvalues --- 0.08068 0.08512 0.09195 0.10325 0.12742 Eigenvalues --- 0.13340 0.14553 0.15664 0.15853 0.15965 Eigenvalues --- 0.15975 0.16001 0.16012 0.16022 0.16140 Eigenvalues --- 0.16536 0.17381 0.19212 0.20415 0.21099 Eigenvalues --- 0.22054 0.22632 0.22858 0.23058 0.24025 Eigenvalues --- 0.24046 0.24284 0.24538 0.24705 0.24993 Eigenvalues --- 0.25402 0.25859 0.26352 0.27651 0.28632 Eigenvalues --- 0.29262 0.29891 0.31385 0.32377 0.32526 Eigenvalues --- 0.33251 0.34243 0.34494 0.35008 0.35124 Eigenvalues --- 0.35292 0.35338 0.35383 0.35463 0.35483 Eigenvalues --- 0.35557 0.35683 0.35750 0.35811 0.35996 Eigenvalues --- 0.36103 0.36330 0.36856 0.40563 0.42383 Eigenvalues --- 0.42764 0.43280 0.45113 0.46053 0.46563 Eigenvalues --- 0.46915 0.48046 0.48462 0.49565 0.50913 Eigenvalues --- 0.51387 0.52026 0.52467 0.52830 0.53528 Eigenvalues --- 0.56045 0.56327 0.58667 0.59224 0.62349 Eigenvalues --- 0.65086 0.67682 1.31883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.24230122D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31734 0.68266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53970 0.00000 -0.00000 0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 0.00000 -0.00000 0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28069 -0.00000 -0.00000 0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 0.00000 2.21165 A14 2.14512 0.00000 -0.00000 0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 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0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07308 0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 0.00000 2.10872 A74 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 -0.00000 0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 A77 3.14193 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-0.92706 D37 2.85159 0.00000 -0.00000 0.00000 -0.00000 2.85158 D38 1.54332 0.00000 -0.00000 0.00000 -0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 0.00000 -0.07203 D43 0.09913 0.00000 -0.00000 0.00000 -0.00000 0.09913 D44 2.67043 0.00000 -0.00000 0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 -0.00000 0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 -0.00000 0.00000 -0.00000 0.21241 D47 -2.86201 -0.00000 -0.00000 0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 -0.00000 0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 -0.00000 0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 -0.00000 0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 -0.00000 0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 -0.00000 0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 -0.00000 0.00000 0.04939 D54 3.05222 0.00000 0.00000 -0.00000 0.00000 3.05222 D55 -2.50199 0.00000 0.00000 -0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 -0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 -0.00000 0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 0.00000 -0.00000 2.68275 D73 2.75475 0.00000 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0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.190495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714843 5.283719 7.309066 2 9 0 -1.130376 7.886337 3.768960 3 9 0 3.826273 9.716507 3.933262 4 8 0 3.137643 5.680847 4.877197 5 1 0 3.380813 5.430046 3.960004 6 7 0 5.335944 7.391609 0.973715 7 7 0 4.510243 5.992798 2.527536 8 7 0 5.002899 7.110382 3.114376 9 7 0 2.012583 7.549077 8.470225 10 7 0 -0.431846 9.366599 15.445772 11 6 0 4.730227 6.212085 1.245460 12 6 0 5.485295 7.930071 2.170488 13 6 0 4.930814 7.266210 4.557766 14 6 0 3.525327 6.992669 5.056349 15 6 0 2.377731 8.046682 4.914712 16 6 0 1.040004 7.523735 4.556930 17 6 0 0.084631 8.353373 4.103984 18 6 0 0.277556 9.784805 4.203544 19 6 0 1.553438 10.216496 4.185643 20 6 0 2.587032 9.398808 4.376368 21 6 0 3.030360 7.621048 6.288095 22 6 0 2.280754 6.932591 7.358755 23 6 0 1.075191 5.487418 8.887489 24 6 0 1.326186 6.745617 9.353969 25 6 0 0.940861 7.293133 10.667804 26 6 0 0.253413 6.519209 11.609367 27 6 0 -0.101807 7.047221 12.837623 28 6 0 0.228696 8.370373 13.146666 29 6 0 0.915440 9.153491 12.215171 30 6 0 1.265611 8.614966 10.988923 31 6 0 -0.136894 8.921823 14.418759 32 1 0 4.443809 5.496627 0.488037 33 1 0 5.924465 8.890462 2.396116 34 1 0 0.834942 6.468752 4.676349 35 1 0 -0.580558 10.403764 4.459136 36 1 0 3.635187 8.426700 6.690385 37 1 0 0.561165 4.674028 9.376902 38 1 0 -0.009860 5.491660 11.387353 39 1 0 -0.634154 6.439736 13.560161 40 1 0 1.171379 10.179024 12.455054 41 1 0 1.797419 9.215153 10.261702 42 1 0 5.269827 8.266241 4.808493 43 1 0 5.592495 6.534107 5.027333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234620 0.000000 3 F 5.958506 5.286292 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140105 4.309629 0.981466 0.000000 6 N 7.595541 7.061971 4.055019 4.795457 4.072860 7 N 5.583913 6.078092 4.038551 2.739024 1.908996 8 N 5.634131 6.216723 2.974376 2.937736 2.483904 9 N 2.562965 5.665142 5.345208 4.203082 5.167634 10 N 9.353297 11.790974 12.279735 11.748225 12.726181 11 C 6.835329 6.596805 4.508036 4.001007 3.130696 12 C 6.901048 6.806183 3.008502 4.230456 3.725767 13 C 4.673584 6.143679 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715686 3.693951 2.418643 2.485166 2.960478 16 C 3.612109 2.337290 3.600070 2.810497 3.196754 17 C 4.727888 1.344100 3.985871 4.130513 4.408105 18 C 5.654188 2.403189 3.559650 5.047413 5.352891 19 C 5.840729 3.578564 2.340826 4.853872 5.128384 20 C 5.127903 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043021 4.676838 2.908479 3.875471 23 C 1.715246 6.067840 7.070927 4.513709 5.440523 24 C 2.543586 6.207114 6.667884 4.945361 5.920057 25 C 3.989726 7.227445 7.717020 6.399722 7.376926 26 C 4.706889 8.078113 9.050449 7.371821 8.335446 27 C 6.080715 9.165300 10.091706 8.702264 9.672436 28 C 6.768577 9.488031 9.982056 9.169495 10.147715 29 C 6.299528 8.782342 8.796587 8.416847 9.385621 30 C 4.984011 7.641958 7.586351 7.033261 8.001468 31 C 8.198321 10.746045 11.237609 10.595656 11.573778 32 H 7.349764 6.895412 5.482547 4.583093 3.631660 33 H 7.407198 7.256979 2.729025 4.921765 4.570601 34 H 3.018232 2.587543 4.477516 2.442040 2.841393 35 H 6.293316 2.667598 4.490993 6.025424 6.378045 36 H 3.734812 5.615809 3.049892 3.327899 4.061972 37 H 2.445127 6.680513 8.106833 5.281976 6.153435 38 H 4.432862 8.064115 9.387690 7.233581 8.164923 39 H 6.777194 9.909920 11.104495 9.497169 10.454781 40 H 7.123241 9.273766 8.937747 9.029048 9.979993 41 H 4.917424 7.245236 6.664589 6.578785 7.519679 42 H 5.271263 6.495195 2.225567 3.351894 3.511739 43 H 4.669686 6.972017 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149761 0.000000 10 N 15.703771 14.236839 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605113 13 C 3.609055 2.433165 1.453565 4.889113 12.317404 14 C 4.483903 2.892179 2.443018 3.775253 11.368151 15 C 4.971077 3.803243 3.318038 3.608686 10.979031 16 C 5.595712 4.301716 4.237494 4.032423 11.141336 17 C 6.188689 5.257713 5.168531 4.840243 11.398664 18 C 6.461151 5.924860 5.537842 5.119899 11.272348 19 C 5.709976 5.415870 4.763858 5.067897 11.465347 20 C 4.812839 4.326410 3.558922 4.528924 11.473725 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578334 2.458343 5.386331 26 C 11.819911 10.043772 9.750486 3.742930 4.826511 27 C 13.055269 11.343752 10.981964 4.878183 3.505835 28 C 13.237171 11.694033 11.181566 5.072068 2.591268 29 C 12.207187 10.805686 10.183618 4.219299 3.506762 30 C 10.879734 9.433900 8.845314 2.835123 4.828024 31 C 14.596669 13.098712 12.549417 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201313 33 H 2.148521 3.227035 2.129287 7.348260 14.523185 34 H 5.900863 4.283896 4.497034 4.116726 11.224203 35 H 7.498415 7.007421 6.620403 5.564391 11.036484 36 H 6.053454 4.900909 4.048600 2.563376 9.699535 37 H 10.039787 8.015497 8.055064 3.345831 7.735468 38 H 11.858806 9.958856 9.807658 4.102789 5.627077 39 H 13.963050 12.181272 11.888673 5.843227 3.487547 40 H 12.527347 11.279544 10.552032 4.848000 3.489235 41 H 10.105107 8.806833 8.111068 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953004 12.119058 43 H 4.151258 2.777277 2.083056 5.069462 12.363639 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147447 2.693470 1.564603 0.000000 16 C 5.128743 5.061702 3.899323 2.590035 1.480202 17 C 5.859850 5.751936 4.987317 3.820590 2.451459 18 C 6.429686 5.890153 5.302980 4.367072 2.817369 19 C 5.896777 4.974746 4.499926 3.878084 2.432919 20 C 4.954904 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064358 4.790259 4.901979 24 C 8.810225 8.384719 6.022285 4.833920 4.743998 25 C 10.213154 9.657222 7.297466 6.185319 5.977499 26 C 11.293660 10.883729 8.494773 7.339730 7.187789 27 C 12.586669 12.074059 9.691814 8.585295 8.361791 28 C 12.905839 12.177938 9.853846 8.844154 8.513999 29 C 11.980777 11.102972 8.849910 7.920189 7.527285 30 C 10.616613 9.799980 7.524137 6.552373 6.201273 31 C 14.302705 13.513428 11.209902 10.236612 9.869960 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197126 5.480928 4.174466 2.767139 2.219657 35 H 7.490148 6.939138 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880974 38 H 11.218085 11.004234 8.614090 7.404876 7.356888 39 H 13.434295 13.015122 10.615792 9.482712 9.295026 40 H 12.411970 11.377168 9.218731 8.392542 7.928362 41 H 9.945471 8.984409 6.793484 5.917838 5.503852 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074939 3.652116 2.647955 22 C 3.120759 4.175537 4.701412 4.624030 3.882094 23 C 4.785558 5.663641 6.406489 6.685825 6.159127 24 C 4.868157 5.629270 6.071504 6.229786 5.779763 25 C 6.116027 6.703803 6.959530 7.137206 6.835635 26 C 7.166915 7.728093 8.093882 8.394741 8.127370 27 C 8.372615 8.832737 9.065627 9.361672 9.184370 28 C 8.669405 9.043846 9.054415 9.244622 9.139887 29 C 7.830727 8.192789 8.061738 8.124675 8.018805 30 C 6.527804 6.990389 6.956015 6.995167 6.788699 31 C 10.029727 10.332802 10.259977 10.452276 10.416185 32 H 5.678992 6.343383 7.039256 6.656103 5.813240 33 H 5.513168 6.108105 5.996185 4.905778 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393325 4.393463 3.716286 2.719981 37 H 5.619809 6.447351 7.277645 7.658507 7.171682 38 H 7.203209 7.825969 8.373817 8.754005 8.435850 39 H 9.221498 9.674603 9.978326 10.340748 10.172227 40 H 8.333558 8.617099 8.309136 8.278317 8.238809 41 H 5.998250 6.449326 6.271823 6.162849 5.940907 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914474 33 H 5.013457 6.460470 8.788293 8.611401 9.788186 34 H 2.957257 3.082339 4.330639 4.711486 6.048830 35 H 4.911957 5.352002 6.820723 6.401335 7.109029 36 H 1.084771 2.124516 4.474397 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206927 7.349722 43 H 3.055405 4.069637 6.033441 6.079960 7.350424 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647948 12.780756 11.405858 33 H 11.075544 12.195841 12.177298 11.026031 9.778402 34 H 6.957547 8.235200 8.702296 8.003008 6.681339 35 H 8.179919 9.038508 8.958948 7.997329 7.017567 36 H 6.266682 7.325068 7.300063 6.200687 4.912002 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736908 9.744176 8.637521 7.372454 43 H 8.475211 9.679308 9.902817 8.966663 7.654571 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093393 5.613458 6.080081 0.000000 35 H 10.079042 8.068078 6.990097 4.187498 0.000000 36 H 8.614030 6.907121 4.888416 3.966267 5.163309 37 H 6.629583 9.734656 9.760875 5.038967 7.636611 38 H 4.579474 11.774136 11.296478 6.834176 8.512030 39 H 2.673054 14.055447 13.177915 9.004510 9.926986 40 H 2.673625 13.260586 11.199752 8.624822 8.188681 41 H 4.594424 10.786814 8.888497 6.298035 6.382581 42 H 11.046250 5.198020 2.576386 4.787132 6.238434 43 H 11.257264 4.795942 3.547663 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630410 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509409 6.336589 4.950424 4.296916 0.000000 41 H 4.093087 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880022 10.713767 8.884025 43 H 3.190408 6.906007 8.539493 10.563580 9.380977 41 42 43 41 H 0.000000 42 H 6.534182 0.000000 43 H 6.999231 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196606 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140505668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000007 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1871 37. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001100 0.000000210 -0.000000484 2 9 0.000000638 0.000001989 -0.000000456 3 9 0.000001318 -0.000000231 0.000000652 4 8 -0.000000557 -0.000000053 -0.000000067 5 1 -0.000000488 -0.000000055 -0.000000256 6 7 0.000000753 -0.000000448 0.000000519 7 7 -0.000000030 -0.000000324 0.000000087 8 7 0.000000340 -0.000000617 0.000000390 9 7 -0.000000171 -0.000000227 -0.000000050 10 7 -0.000000428 -0.000000332 -0.000000113 11 6 0.000000310 -0.000000090 0.000000069 12 6 0.000000820 -0.000000628 0.000000443 13 6 0.000000192 -0.000000827 0.000000369 14 6 0.000000044 -0.000000263 0.000000116 15 6 0.000000477 0.000000288 0.000000164 16 6 0.000000295 0.000000880 -0.000000181 17 6 0.000000725 0.000001392 -0.000000182 18 6 0.000001375 0.000001285 0.000000035 19 6 0.000001559 0.000000608 0.000000388 20 6 0.000001219 0.000000298 0.000000341 21 6 0.000000103 -0.000000262 0.000000101 22 6 -0.000000358 -0.000000118 -0.000000099 23 6 -0.000001271 0.000000112 -0.000000487 24 6 -0.000000729 -0.000000056 -0.000000270 25 6 -0.000000704 -0.000000115 -0.000000229 26 6 -0.000001212 0.000000058 -0.000000444 27 6 -0.000001128 -0.000000087 -0.000000497 28 6 -0.000000537 -0.000000202 -0.000000189 29 6 -0.000000028 -0.000000374 0.000000025 30 6 -0.000000126 -0.000000246 0.000000066 31 6 -0.000000589 -0.000000201 0.000000013 32 1 0.000000038 0.000000078 -0.000000002 33 1 0.000001234 -0.000000880 0.000000769 34 1 -0.000000166 0.000000939 -0.000000376 35 1 0.000001574 0.000001627 0.000000050 36 1 0.000000392 -0.000000632 0.000000353 37 1 -0.000001652 0.000000287 -0.000000722 38 1 -0.000001612 0.000000208 -0.000000689 39 1 -0.000001509 0.000000106 -0.000000603 40 1 0.000000353 -0.000000495 0.000000313 41 1 0.000000229 -0.000000415 0.000000238 42 1 0.000000610 -0.000001009 0.000000565 43 1 -0.000000202 -0.000001175 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000061 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 69 DE= -1.36D-12 DEPred=-2.19D-11 R= 6.23D-02 Trust test= 6.23D-02 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00023 0.00193 0.00319 0.00500 0.00856 Eigenvalues --- 0.01200 0.01374 0.01545 0.01648 0.01828 Eigenvalues --- 0.01877 0.01955 0.02001 0.02047 0.02114 Eigenvalues --- 0.02130 0.02154 0.02173 0.02178 0.02211 Eigenvalues --- 0.02229 0.02235 0.02253 0.02298 0.02434 Eigenvalues --- 0.02445 0.02552 0.02600 0.02617 0.02808 Eigenvalues --- 0.02955 0.03791 0.03904 0.05164 0.05670 Eigenvalues --- 0.05741 0.05874 0.06636 0.06708 0.07501 Eigenvalues --- 0.07951 0.08264 0.09244 0.10165 0.12231 Eigenvalues --- 0.13083 0.14329 0.15609 0.15832 0.15874 Eigenvalues --- 0.15955 0.16001 0.16003 0.16016 0.16086 Eigenvalues --- 0.16429 0.17583 0.19141 0.20368 0.21059 Eigenvalues --- 0.21999 0.22354 0.22851 0.22981 0.23979 Eigenvalues --- 0.24026 0.24275 0.24394 0.24668 0.24992 Eigenvalues --- 0.25331 0.25831 0.26420 0.26718 0.28047 Eigenvalues --- 0.29244 0.29733 0.30629 0.31975 0.32442 Eigenvalues --- 0.33250 0.34223 0.34415 0.34959 0.35083 Eigenvalues --- 0.35203 0.35308 0.35347 0.35420 0.35464 Eigenvalues --- 0.35483 0.35597 0.35706 0.35731 0.35851 Eigenvalues --- 0.36008 0.36268 0.36761 0.40608 0.42301 Eigenvalues --- 0.42762 0.43382 0.43929 0.46036 0.46259 Eigenvalues --- 0.46729 0.47373 0.48376 0.49159 0.49596 Eigenvalues --- 0.51286 0.51326 0.51938 0.52797 0.52984 Eigenvalues --- 0.54387 0.56317 0.56835 0.58907 0.60627 Eigenvalues --- 0.64919 0.67609 1.30036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.06571079D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53971 0.46029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 0.00000 2.53969 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 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-0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 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 0.000011 0.000004 NO Predicted change in Energy=-1.328607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714827 5.283726 7.309061 2 9 0 -1.130375 7.886327 3.768938 3 9 0 3.826268 9.716509 3.933260 4 8 0 3.137643 5.680849 4.877200 5 1 0 3.380815 5.430047 3.960008 6 7 0 5.335955 7.391606 0.973722 7 7 0 4.510249 5.992798 2.527543 8 7 0 5.002902 7.110384 3.114382 9 7 0 2.012577 7.549081 8.470225 10 7 0 -0.431822 9.366590 15.445785 11 6 0 4.730238 6.212083 1.245467 12 6 0 5.485301 7.930071 2.170495 13 6 0 4.930811 7.266215 4.557772 14 6 0 3.525323 6.992672 5.056351 15 6 0 2.377726 8.046683 4.914707 16 6 0 1.040001 7.523731 4.556919 17 6 0 0.084628 8.353366 4.103967 18 6 0 0.277549 9.784799 4.203526 19 6 0 1.553430 10.216493 4.185630 20 6 0 2.587026 9.398807 4.376361 21 6 0 3.030350 7.621053 6.288093 22 6 0 2.280744 6.932596 7.358752 23 6 0 1.075178 5.487424 8.887486 24 6 0 1.326179 6.745621 9.353968 25 6 0 0.940859 7.293134 10.667805 26 6 0 0.253407 6.519211 11.609367 27 6 0 -0.101806 7.047221 12.837626 28 6 0 0.228708 8.370369 13.146673 29 6 0 0.915455 9.153486 12.215181 30 6 0 1.265619 8.614964 10.988929 31 6 0 -0.136876 8.921817 14.418770 32 1 0 4.443823 5.496623 0.488044 33 1 0 5.924469 8.890463 2.396122 34 1 0 0.834942 6.468748 4.676340 35 1 0 -0.580567 10.403756 4.459113 36 1 0 3.635175 8.426707 6.690384 37 1 0 0.561150 4.674034 9.376898 38 1 0 -0.009874 5.491665 11.387348 39 1 0 -0.634157 6.439737 13.560162 40 1 0 1.171403 10.179016 12.455068 41 1 0 1.797431 9.215150 10.261710 42 1 0 5.269822 8.266247 4.808498 43 1 0 5.592493 6.534115 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234614 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309629 0.981466 0.000000 6 N 7.595541 7.061969 4.055020 4.795457 4.072861 7 N 5.583913 6.078089 4.038551 2.739024 1.908996 8 N 5.634132 6.216721 2.974376 2.937736 2.483905 9 N 2.562965 5.665155 5.345210 4.203081 5.167633 10 N 9.353297 11.791010 12.279740 11.748223 12.726180 11 C 6.835329 6.596801 4.508036 4.001007 3.130696 12 C 6.901049 6.806181 3.008503 4.230456 3.725767 13 C 4.673587 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715682 3.693951 2.418642 2.485166 2.960477 16 C 3.612104 2.337290 3.600070 2.810497 3.196753 17 C 4.727882 1.344100 3.985870 4.130513 4.408103 18 C 5.654182 2.403188 3.559650 5.047413 5.352890 19 C 5.840724 3.578564 2.340826 4.853871 5.128383 20 C 5.127900 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676838 2.908478 3.875471 23 C 1.715246 6.067844 7.070927 4.513708 5.440523 24 C 2.543586 6.207127 6.667885 4.945360 5.920056 25 C 3.989726 7.227466 7.717022 6.399721 7.376925 26 C 4.706889 8.078130 9.050451 7.371820 8.335445 27 C 6.080715 9.165323 10.091709 8.702262 9.672434 28 C 6.768577 9.488062 9.982060 9.169493 10.147714 29 C 6.299528 8.782376 8.796592 8.416845 9.385620 30 C 4.984011 7.641988 7.586356 7.033259 8.001467 31 C 8.198321 10.746079 11.237614 10.595654 11.573776 32 H 7.349763 6.895407 5.482547 4.583093 3.631660 33 H 7.407200 7.256979 2.729028 4.921766 4.570601 34 H 3.018227 2.587543 4.477516 2.442040 2.841391 35 H 6.293310 2.667598 4.490994 6.025424 6.378044 36 H 3.734813 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680516 8.106833 5.281976 6.153435 38 H 4.432862 8.064124 9.387690 7.233580 8.164922 39 H 6.777193 9.909941 11.104498 9.497168 10.454780 40 H 7.123241 9.273805 8.937753 9.029046 9.979992 41 H 4.917424 7.245268 6.664595 6.578784 7.519678 42 H 5.271266 6.495195 2.225567 3.351894 3.511740 43 H 4.669690 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236837 13.663462 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889110 12.317396 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971077 3.803243 3.318038 3.608690 10.979040 16 C 5.595711 4.301715 4.237494 4.032432 11.141355 17 C 6.188687 5.257711 5.168530 4.840255 11.398692 18 C 6.461151 5.924858 5.537842 5.119910 11.272378 19 C 5.709976 5.415869 4.763858 5.067904 11.465367 20 C 4.812839 4.326409 3.558923 4.528929 11.473736 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570014 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578333 2.458343 5.386331 26 C 11.819911 10.043771 9.750484 3.742930 4.826511 27 C 13.055269 11.343750 10.981962 4.878183 3.505835 28 C 13.237171 11.694031 11.181563 5.072068 2.591268 29 C 12.207188 10.805684 10.183615 4.219299 3.506762 30 C 10.879734 9.433898 8.845311 2.835124 4.828024 31 C 14.596669 13.098710 12.549414 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348260 14.523183 34 H 5.900861 4.283893 4.497033 4.116735 11.224221 35 H 7.498415 7.007419 6.620402 5.564403 11.036521 36 H 6.053454 4.900909 4.048601 2.563374 9.699531 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958855 9.807657 4.102789 5.627077 39 H 13.963050 12.181270 11.888671 5.843227 3.487547 40 H 12.527348 11.279542 10.552028 4.848000 3.489234 41 H 10.105107 8.806831 8.111065 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119051 43 H 4.151258 2.777278 2.083056 5.069457 12.363625 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564603 0.000000 16 C 5.128741 5.061702 3.899323 2.590035 1.480202 17 C 5.859847 5.751935 4.987317 3.820590 2.451459 18 C 6.429685 5.890153 5.302980 4.367072 2.817369 19 C 5.896776 4.974746 4.499925 3.878084 2.432918 20 C 4.954903 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687741 23 C 8.502061 8.398433 6.064358 4.790259 4.901980 24 C 8.810225 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657222 7.297462 6.185318 5.977504 26 C 11.293660 10.883729 8.494770 7.339729 7.187793 27 C 12.586669 12.074058 9.691810 8.585295 8.361796 28 C 12.905839 12.177936 9.853840 8.844153 8.514007 29 C 11.980777 11.102970 8.849903 7.920188 7.527294 30 C 10.616613 9.799979 7.524131 6.552372 6.201282 31 C 14.302704 13.513426 11.209896 10.236611 9.869969 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431098 34 H 5.197124 5.480928 4.174465 2.767139 2.219658 35 H 7.490146 6.939139 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315648 7.002665 5.729706 5.880974 38 H 11.218084 11.004234 8.614089 7.404875 7.356890 39 H 13.434294 13.015121 10.615789 9.482712 9.295031 40 H 12.411970 11.377166 9.218722 8.392541 7.928372 41 H 9.945471 8.984408 6.793477 5.917836 5.503862 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120761 4.175540 4.701415 4.624031 3.882095 23 C 4.785560 5.663644 6.406491 6.685825 6.159127 24 C 4.868164 5.629280 6.071513 6.229792 5.779766 25 C 6.116039 6.703819 6.959546 7.137217 6.835641 26 C 7.166924 7.728107 8.093894 8.394749 8.127375 27 C 8.372627 8.832755 9.065645 9.361683 9.184376 28 C 8.669421 9.043870 9.054440 9.244639 9.139897 29 C 7.830746 8.192817 8.061767 8.124695 8.018816 30 C 6.527821 6.990413 6.956040 6.995185 6.788710 31 C 10.029745 10.332829 10.260005 10.452295 10.416196 32 H 5.678989 6.343380 7.039254 6.656101 5.813239 33 H 5.513169 6.108105 5.996186 4.905780 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393464 3.716286 2.719981 37 H 5.619810 6.447353 7.277646 7.658507 7.171682 38 H 7.203214 7.825976 8.373823 8.754008 8.435851 39 H 9.221509 9.674619 9.978341 10.340758 10.172232 40 H 8.333579 8.617131 8.309171 8.278342 8.238823 41 H 5.998269 6.449354 6.271853 6.162870 5.940919 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049778 9.480733 10.914474 33 H 5.013458 6.460470 8.788294 8.611402 9.788185 34 H 2.957258 3.082342 4.330642 4.711494 6.048842 35 H 4.911958 5.352005 6.820725 6.401346 7.109048 36 H 1.084771 2.124516 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206925 7.349718 43 H 3.055405 4.069636 6.033440 6.079955 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780757 11.405859 33 H 11.075543 12.195841 12.177297 11.026029 9.778401 34 H 6.957556 8.235212 8.702312 8.003026 6.681356 35 H 8.179935 9.038529 8.958978 7.997365 7.017598 36 H 6.266681 7.325066 7.300060 6.200682 4.911999 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736904 9.744170 8.637514 7.372447 43 H 8.475205 9.679299 9.902805 8.966649 7.654560 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093410 5.613455 6.080081 0.000000 35 H 10.079076 8.068075 6.990099 4.187498 0.000000 36 H 8.614027 6.907121 4.888417 3.966268 5.163310 37 H 6.629583 9.734656 9.760876 5.038969 7.636612 38 H 4.579474 11.774136 11.296478 6.834182 8.512037 39 H 2.673054 14.055447 13.177914 9.004520 9.927004 40 H 2.673625 13.260588 11.199750 8.624842 8.188724 41 H 4.594424 10.786815 8.888495 6.298053 6.382616 42 H 11.046243 5.198020 2.576386 4.787132 6.238435 43 H 11.257251 4.795942 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630410 2.244215 0.000000 39 H 8.328811 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093082 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880021 10.713764 8.884017 43 H 3.190408 6.906007 8.539490 10.563573 9.380962 41 42 43 41 H 0.000000 42 H 6.534175 0.000000 43 H 6.999218 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137393815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000006 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3298 2689. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1756 1316. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001048 0.000000112 -0.000000452 2 9 0.000000562 0.000001969 -0.000000427 3 9 0.000001400 -0.000000207 0.000000583 4 8 -0.000000540 -0.000000083 -0.000000172 5 1 -0.000000510 -0.000000028 -0.000000181 6 7 0.000000754 -0.000000371 0.000000440 7 7 -0.000000045 -0.000000321 0.000000067 8 7 0.000000373 -0.000000596 0.000000328 9 7 -0.000000281 -0.000000195 -0.000000041 10 7 -0.000000499 -0.000000319 -0.000000144 11 6 0.000000210 -0.000000147 0.000000147 12 6 0.000000877 -0.000000666 0.000000539 13 6 0.000000207 -0.000000827 0.000000370 14 6 -0.000000004 -0.000000286 0.000000073 15 6 0.000000481 0.000000203 0.000000074 16 6 0.000000328 0.000000882 -0.000000175 17 6 0.000000791 0.000001392 -0.000000152 18 6 0.000001386 0.000001277 0.000000113 19 6 0.000001520 0.000000781 0.000000350 20 6 0.000001129 0.000000217 0.000000378 21 6 0.000000092 -0.000000289 0.000000133 22 6 -0.000000341 -0.000000137 -0.000000074 23 6 -0.000001176 0.000000148 -0.000000523 24 6 -0.000000735 -0.000000027 -0.000000262 25 6 -0.000000670 -0.000000095 -0.000000227 26 6 -0.000001138 0.000000038 -0.000000458 27 6 -0.000001095 0.000000030 -0.000000408 28 6 -0.000000606 -0.000000196 -0.000000125 29 6 -0.000000140 -0.000000352 0.000000101 30 6 -0.000000158 -0.000000308 0.000000035 31 6 -0.000000498 -0.000000256 -0.000000108 32 1 0.000000023 0.000000094 -0.000000015 33 1 0.000001235 -0.000000889 0.000000775 34 1 -0.000000158 0.000000981 -0.000000384 35 1 0.000001602 0.000001614 0.000000075 36 1 0.000000404 -0.000000600 0.000000363 37 1 -0.000001643 0.000000279 -0.000000727 38 1 -0.000001562 0.000000184 -0.000000670 39 1 -0.000001475 0.000000100 -0.000000608 40 1 0.000000296 -0.000000499 0.000000278 41 1 0.000000212 -0.000000402 0.000000210 42 1 0.000000608 -0.000001007 0.000000573 43 1 -0.000000168 -0.000001197 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 70 DE= -1.36D-12 DEPred=-1.33D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00044 0.00086 0.00233 0.00390 0.00857 Eigenvalues --- 0.01161 0.01511 0.01568 0.01636 0.01826 Eigenvalues --- 0.01874 0.01923 0.01986 0.02037 0.02116 Eigenvalues --- 0.02124 0.02144 0.02172 0.02181 0.02212 Eigenvalues --- 0.02230 0.02237 0.02248 0.02296 0.02428 Eigenvalues --- 0.02491 0.02555 0.02583 0.02627 0.02783 Eigenvalues --- 0.02968 0.03778 0.04440 0.05159 0.05650 Eigenvalues --- 0.05763 0.05901 0.06502 0.06706 0.07521 Eigenvalues --- 0.08017 0.08497 0.09177 0.10199 0.12687 Eigenvalues --- 0.13167 0.14567 0.15596 0.15833 0.15927 Eigenvalues --- 0.15966 0.16001 0.16004 0.16018 0.16108 Eigenvalues --- 0.16484 0.17330 0.19336 0.20392 0.21048 Eigenvalues --- 0.22037 0.22538 0.22875 0.23006 0.23995 Eigenvalues --- 0.24047 0.24283 0.24469 0.24688 0.24993 Eigenvalues --- 0.25385 0.25865 0.26298 0.27384 0.28288 Eigenvalues --- 0.29242 0.29827 0.31172 0.31802 0.32311 Eigenvalues --- 0.33246 0.34248 0.34448 0.34992 0.35115 Eigenvalues --- 0.35286 0.35333 0.35368 0.35459 0.35476 Eigenvalues --- 0.35521 0.35649 0.35663 0.35774 0.35910 Eigenvalues --- 0.36005 0.36238 0.36736 0.40528 0.42327 Eigenvalues --- 0.42757 0.43101 0.44597 0.46049 0.46525 Eigenvalues --- 0.46851 0.47835 0.48429 0.49472 0.50407 Eigenvalues --- 0.51353 0.51769 0.51998 0.52778 0.53143 Eigenvalues --- 0.54627 0.56305 0.57181 0.58956 0.60685 Eigenvalues --- 0.64909 0.67480 1.31105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.62315197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63562 0.36438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 -0.00000 0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 -0.00000 0.00000 -0.00000 0.00000 2.95992 D8 -0.00834 -0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D15 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 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D91 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.270816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714835 5.283722 7.309064 2 9 0 -1.130373 7.886330 3.768947 3 9 0 3.826272 9.716508 3.933267 4 8 0 3.137644 5.680847 4.877199 5 1 0 3.380815 5.430046 3.960007 6 7 0 5.335943 7.391611 0.973717 7 7 0 4.510246 5.992798 2.527539 8 7 0 5.002900 7.110384 3.114379 9 7 0 2.012582 7.549078 8.470226 10 7 0 -0.431837 9.366597 15.445777 11 6 0 4.730229 6.212086 1.245463 12 6 0 5.485294 7.930073 2.170491 13 6 0 4.930814 7.266212 4.557768 14 6 0 3.525326 6.992670 5.056351 15 6 0 2.377729 8.046682 4.914711 16 6 0 1.040004 7.523732 4.556925 17 6 0 0.084631 8.353369 4.103974 18 6 0 0.277554 9.784801 4.203533 19 6 0 1.553436 10.216494 4.185637 20 6 0 2.587030 9.398807 4.376367 21 6 0 3.030356 7.621049 6.288095 22 6 0 2.280750 6.932593 7.358754 23 6 0 1.075184 5.487421 8.887488 24 6 0 1.326184 6.745618 9.353969 25 6 0 0.940860 7.293133 10.667805 26 6 0 0.253410 6.519210 11.609367 27 6 0 -0.101807 7.047222 12.837624 28 6 0 0.228701 8.370372 13.146669 29 6 0 0.915448 9.153489 12.215176 30 6 0 1.265616 8.614965 10.988927 31 6 0 -0.136887 8.921821 14.418764 32 1 0 4.443812 5.496627 0.488040 33 1 0 5.924461 8.890465 2.396118 34 1 0 0.834943 6.468749 4.676346 35 1 0 -0.580562 10.403759 4.459120 36 1 0 3.635183 8.426702 6.690385 37 1 0 0.561156 4.674031 9.376900 38 1 0 -0.009868 5.491663 11.387351 39 1 0 -0.634158 6.439738 13.560161 40 1 0 1.171392 10.179020 12.455061 41 1 0 1.797427 9.215151 10.261707 42 1 0 5.269827 8.266243 4.808496 43 1 0 5.592495 6.534109 5.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845357 4.930349 4.201402 0.000000 5 H 3.743405 5.140102 4.309630 0.981466 0.000000 6 N 7.595540 7.061961 4.055020 4.795456 4.072860 7 N 5.583913 6.078087 4.038553 2.739024 1.908996 8 N 5.634132 6.216719 2.974377 2.937736 2.483904 9 N 2.562965 5.665151 5.345206 4.203081 5.167634 10 N 9.353297 11.790992 12.279733 11.748225 12.726180 11 C 6.835329 6.596796 4.508037 4.001006 3.130695 12 C 6.901048 6.806175 3.008501 4.230455 3.725766 13 C 4.673586 6.143677 2.759342 2.414721 2.476150 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960477 16 C 3.612106 2.337290 3.600071 2.810497 3.196753 17 C 4.727885 1.344100 3.985871 4.130512 4.408103 18 C 5.654186 2.403188 3.559650 5.047413 5.352889 19 C 5.840727 3.578564 2.340825 4.853871 5.128383 20 C 5.127901 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251099 2.401358 3.216102 22 C 1.743991 5.043025 4.676836 2.908479 3.875471 23 C 1.715246 6.067843 7.070925 4.513709 5.440524 24 C 2.543586 6.207122 6.667882 4.945361 5.920057 25 C 3.989726 7.227457 7.717017 6.399722 7.376926 26 C 4.706889 8.078123 9.050447 7.371821 8.335446 27 C 6.080715 9.165313 10.091704 8.702263 9.672435 28 C 6.768577 9.488048 9.982053 9.169494 10.147714 29 C 6.299528 8.782361 8.796585 8.416846 9.385621 30 C 4.984011 7.641975 7.586349 7.033260 8.001468 31 C 8.198321 10.746062 11.237607 10.595656 11.573777 32 H 7.349763 6.895402 5.482549 4.583092 3.631660 33 H 7.407198 7.256971 2.729023 4.921764 4.570600 34 H 3.018229 2.587543 4.477517 2.442040 2.841392 35 H 6.293314 2.667598 4.490993 6.025424 6.378043 36 H 3.734812 5.615810 3.049888 3.327898 4.061972 37 H 2.445127 6.680515 8.106831 5.281976 6.153436 38 H 4.432862 8.064121 9.387687 7.233581 8.164923 39 H 6.777194 9.909931 11.104493 9.497169 10.454781 40 H 7.123241 9.273787 8.937745 9.029047 9.979993 41 H 4.917424 7.245254 6.664588 6.578784 7.519678 42 H 5.271265 6.495195 2.225566 3.351894 3.511739 43 H 4.669689 6.972016 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631430 6.149760 0.000000 10 N 15.703769 14.236838 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605111 13 C 3.609055 2.433165 1.453565 4.889112 12.317401 14 C 4.483902 2.892179 2.443017 3.775252 11.368151 15 C 4.971074 3.803243 3.318037 3.608688 10.979034 16 C 5.595706 4.301714 4.237492 4.032428 11.141344 17 C 6.188680 5.257709 5.168528 4.840251 11.398678 18 C 6.461143 5.924856 5.537839 5.119907 11.272363 19 C 5.709970 5.415868 4.763856 5.067902 11.465356 20 C 4.812835 4.326410 3.558922 4.528926 11.473728 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245965 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251467 1.377567 6.860779 25 C 10.644331 8.983057 8.578334 2.458343 5.386331 26 C 11.819910 10.043772 9.750486 3.742930 4.826511 27 C 13.055268 11.343751 10.981963 4.878183 3.505835 28 C 13.237169 11.694033 11.181565 5.072068 2.591268 29 C 12.207185 10.805686 10.183616 4.219299 3.506762 30 C 10.879732 9.433899 8.845313 2.835123 4.828024 31 C 14.596667 13.098711 12.549415 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129287 7.348258 14.523182 34 H 5.900858 4.283894 4.497032 4.116730 11.224210 35 H 7.498406 7.007418 6.620400 5.564402 11.036505 36 H 6.053453 4.900909 4.048600 2.563375 9.699533 37 H 10.039786 8.015498 8.055065 3.345831 7.735468 38 H 11.858805 9.958857 9.807658 4.102789 5.627077 39 H 13.963048 12.181272 11.888673 5.843227 3.487547 40 H 12.527345 11.279543 10.552029 4.848000 3.489235 41 H 10.105105 8.806832 8.111066 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119055 43 H 4.151259 2.777277 2.083056 5.069461 12.363635 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147445 2.693470 1.564603 0.000000 16 C 5.128739 5.061698 3.899323 2.590035 1.480201 17 C 5.859843 5.751929 4.987316 3.820589 2.451459 18 C 6.429680 5.890147 5.302980 4.367072 2.817369 19 C 5.896772 4.974740 4.499926 3.878085 2.432919 20 C 4.954902 3.927213 3.173986 2.670632 1.470328 21 C 5.504805 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179170 3.870356 2.617946 2.687740 23 C 8.502061 8.398432 6.064359 4.790259 4.901979 24 C 8.810224 8.384717 6.022285 4.833920 4.743999 25 C 10.213154 9.657221 7.297465 6.185318 5.977501 26 C 11.293660 10.883728 8.494773 7.339729 7.187790 27 C 12.586669 12.074057 9.691813 8.585295 8.361792 28 C 12.905838 12.177936 9.853844 8.844154 8.514002 29 C 11.980776 11.102969 8.849907 7.920188 7.527288 30 C 10.616612 9.799978 7.524134 6.552373 6.201277 31 C 14.302704 13.513425 11.209900 10.236611 9.869963 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053926 4.431093 34 H 5.197123 5.480925 4.174465 2.767139 2.219657 35 H 7.490141 6.939131 6.342648 5.371269 3.809837 36 H 5.979199 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002666 5.729707 5.880973 38 H 11.218085 11.004234 8.614090 7.404876 7.356889 39 H 13.434294 13.015121 10.615792 9.482712 9.295027 40 H 12.411969 11.377165 9.218727 8.392541 7.928366 41 H 9.945470 8.984407 6.793481 5.917837 5.503856 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120760 4.175540 4.701416 4.624032 3.882094 23 C 4.785559 5.663643 6.406491 6.685826 6.159126 24 C 4.868160 5.629277 6.071511 6.229790 5.779763 25 C 6.116033 6.703812 6.959540 7.137212 6.835637 26 C 7.166919 7.728101 8.093889 8.394745 8.127371 27 C 8.372620 8.832747 9.065637 9.361677 9.184371 28 C 8.669412 9.043858 9.054429 9.244630 9.139890 29 C 7.830736 8.192804 8.061754 8.124685 8.018809 30 C 6.527812 6.990402 6.956030 6.995176 6.788703 31 C 10.029735 10.332816 10.259992 10.452285 10.416188 32 H 5.678987 6.343375 7.039249 6.656098 5.813238 33 H 5.513163 6.108098 5.996178 4.905772 3.913853 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619809 6.447352 7.277646 7.658507 7.171681 38 H 7.203211 7.825974 8.373821 8.754007 8.435849 39 H 9.221503 9.674611 9.978334 10.340752 10.172228 40 H 8.333568 8.617116 8.309156 8.278329 8.238814 41 H 5.998260 6.449342 6.271841 6.162860 5.940911 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914473 33 H 5.013456 6.460468 8.788292 8.611400 9.788184 34 H 2.957257 3.082341 4.330639 4.711489 6.048835 35 H 4.911960 5.352007 6.820727 6.401344 7.109042 36 H 1.084771 2.124516 4.474397 3.905406 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206927 7.349720 43 H 3.055406 4.069638 6.033442 6.079959 7.350423 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647948 12.780756 11.405857 33 H 11.075542 12.195839 12.177295 11.026027 9.778399 34 H 6.957551 8.235204 8.702303 8.003016 6.681347 35 H 8.179930 9.038521 8.958966 7.997351 7.017587 36 H 6.266682 7.325067 7.300061 6.200684 4.912000 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629508 9.736907 9.744174 8.637518 7.372451 43 H 8.475210 9.679306 9.902814 8.966658 7.654567 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093400 5.613454 6.080077 0.000000 35 H 10.079062 8.068070 6.990090 4.187498 0.000000 36 H 8.614028 6.907120 4.888415 3.966267 5.163312 37 H 6.629583 9.734656 9.760875 5.038966 7.636613 38 H 4.579474 11.774136 11.296477 6.834178 8.512036 39 H 2.673054 14.055447 13.177913 9.004514 9.926997 40 H 2.673625 13.260586 11.199748 8.624831 8.188706 41 H 4.594424 10.786813 8.888493 6.298043 6.382604 42 H 11.046247 5.198020 2.576386 4.787132 6.238436 43 H 11.257260 4.795942 3.547664 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630410 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509406 6.336589 4.950424 4.296916 0.000000 41 H 4.093084 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880023 10.713766 8.884021 43 H 3.190409 6.906009 8.539494 10.563579 9.380971 41 42 43 41 H 0.000000 42 H 6.534179 0.000000 43 H 6.999226 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140143186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2078 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3185 1019. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001081 0.000000159 -0.000000459 2 9 0.000000614 0.000001985 -0.000000447 3 9 0.000001349 -0.000000230 0.000000586 4 8 -0.000000548 -0.000000074 -0.000000125 5 1 -0.000000497 -0.000000044 -0.000000205 6 7 0.000000885 -0.000000419 0.000000416 7 7 -0.000000088 -0.000000195 0.000000082 8 7 0.000000320 -0.000000628 0.000000312 9 7 -0.000000230 -0.000000192 -0.000000047 10 7 -0.000000445 -0.000000312 -0.000000028 11 6 0.000000232 -0.000000221 0.000000162 12 6 0.000000824 -0.000000646 0.000000617 13 6 0.000000214 -0.000000805 0.000000315 14 6 -0.000000015 -0.000000317 0.000000088 15 6 0.000000526 0.000000257 0.000000156 16 6 0.000000281 0.000000894 -0.000000191 17 6 0.000000743 0.000001329 -0.000000175 18 6 0.000001371 0.000001350 0.000000070 19 6 0.000001516 0.000000637 0.000000365 20 6 0.000001217 0.000000302 0.000000369 21 6 0.000000104 -0.000000247 0.000000133 22 6 -0.000000380 -0.000000119 -0.000000101 23 6 -0.000001221 0.000000123 -0.000000506 24 6 -0.000000737 -0.000000068 -0.000000289 25 6 -0.000000698 -0.000000104 -0.000000244 26 6 -0.000001221 0.000000044 -0.000000413 27 6 -0.000001074 0.000000128 -0.000000405 28 6 -0.000000589 -0.000000169 -0.000000050 29 6 -0.000000147 -0.000000449 0.000000179 30 6 -0.000000138 -0.000000228 0.000000083 31 6 -0.000000481 -0.000000351 -0.000000380 32 1 0.000000044 0.000000076 -0.000000031 33 1 0.000001248 -0.000000887 0.000000762 34 1 -0.000000157 0.000000952 -0.000000392 35 1 0.000001586 0.000001620 0.000000079 36 1 0.000000404 -0.000000610 0.000000367 37 1 -0.000001636 0.000000282 -0.000000718 38 1 -0.000001597 0.000000187 -0.000000694 39 1 -0.000001477 0.000000097 -0.000000634 40 1 0.000000341 -0.000000520 0.000000278 41 1 0.000000226 -0.000000407 0.000000214 42 1 0.000000610 -0.000001011 0.000000575 43 1 -0.000000197 -0.000001171 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000053 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 71 DE= -3.18D-12 DEPred=-4.27D-12 R= 7.45D-01 Trust test= 7.45D-01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00219 0.00327 0.00357 0.00775 Eigenvalues --- 0.01181 0.01417 0.01551 0.01644 0.01830 Eigenvalues --- 0.01880 0.01963 0.01997 0.02049 0.02116 Eigenvalues --- 0.02134 0.02161 0.02173 0.02178 0.02211 Eigenvalues --- 0.02230 0.02236 0.02248 0.02290 0.02436 Eigenvalues --- 0.02448 0.02550 0.02601 0.02620 0.02845 Eigenvalues --- 0.03004 0.03767 0.04190 0.05203 0.05693 Eigenvalues --- 0.05741 0.05868 0.06609 0.06710 0.07503 Eigenvalues --- 0.07898 0.08388 0.09186 0.10063 0.12359 Eigenvalues --- 0.12884 0.14284 0.15557 0.15815 0.15862 Eigenvalues --- 0.15960 0.16000 0.16006 0.16017 0.16060 Eigenvalues --- 0.16404 0.17516 0.19250 0.20387 0.20821 Eigenvalues --- 0.21977 0.22344 0.22828 0.22940 0.23904 Eigenvalues --- 0.24001 0.24150 0.24348 0.24696 0.24982 Eigenvalues --- 0.25091 0.25688 0.25864 0.26228 0.28061 Eigenvalues --- 0.29178 0.29599 0.30259 0.31717 0.32437 Eigenvalues --- 0.33207 0.34271 0.34398 0.34866 0.35010 Eigenvalues --- 0.35190 0.35285 0.35361 0.35400 0.35449 Eigenvalues --- 0.35480 0.35561 0.35681 0.35755 0.35832 Eigenvalues --- 0.36004 0.36243 0.36790 0.40610 0.42253 Eigenvalues --- 0.42475 0.42773 0.43544 0.45887 0.46062 Eigenvalues --- 0.46701 0.47281 0.48354 0.48967 0.49625 Eigenvalues --- 0.50834 0.51333 0.51850 0.52799 0.53149 Eigenvalues --- 0.54320 0.56179 0.56923 0.58876 0.60528 Eigenvalues --- 0.64846 0.67571 1.33728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.74114757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.43329027D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 -0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 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2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00001 0.00001 3.13887 D5 -0.81197 -0.00000 0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 0.00000 0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 0.00000 0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 -0.00000 -0.00000 -3.13008 D19 0.00831 -0.00000 0.00000 -0.00000 -0.00000 0.00830 D20 -0.87345 0.00000 0.00000 0.00001 0.00001 -0.87344 D21 -3.02866 -0.00000 0.00000 0.00001 0.00001 -3.02865 D22 1.18403 0.00000 0.00000 0.00001 0.00001 1.18403 D23 2.24967 0.00000 0.00000 0.00001 0.00001 2.24968 D24 0.09446 0.00000 0.00000 0.00001 0.00001 0.09447 D25 -1.97604 0.00000 0.00000 0.00001 0.00001 -1.97603 D26 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 -0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 -0.00000 0.00000 -0.00001 -0.00001 -1.35766 D32 -2.66592 -0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 0.00000 -0.00001 -0.00001 0.75568 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55258 D36 -0.92706 0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 -0.00000 0.00000 -0.00001 -0.00001 2.85158 D38 1.54332 -0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00001 -0.00001 2.88825 D51 2.30848 0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81889 0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 -0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 -0.00000 0.00000 0.00001 0.00001 0.50084 D57 1.21320 -0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 -0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48201 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 0.00000 -0.00001 -0.00001 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 -0.00002 -0.00002 -0.10105 D76 3.01426 -0.00000 0.00000 -0.00002 -0.00002 3.01425 D77 1.23577 -0.00000 0.00000 -0.00002 -0.00002 1.23575 D78 -1.93211 -0.00000 0.00000 -0.00002 -0.00002 -1.93213 D79 -2.69641 -0.00000 0.00000 -0.00002 -0.00002 -2.69643 D80 0.41889 -0.00000 0.00000 -0.00002 -0.00002 0.41887 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00001 0.00001 -3.13553 D83 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D84 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13148 0.00000 0.00000 -0.00005 -0.00005 -3.13153 D86 0.01014 -0.00000 0.00000 -0.00005 -0.00005 0.01008 D87 0.01007 -0.00000 0.00000 -0.00005 -0.00005 0.01002 D88 -3.13150 -0.00000 0.00000 -0.00006 -0.00006 -3.13155 D89 -3.14109 -0.00000 0.00000 -0.00001 -0.00001 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00001 -0.00001 0.00126 D91 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.909205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714813 5.283734 7.309057 2 9 0 -1.130383 7.886288 3.768914 3 9 0 3.826241 9.716513 3.933241 4 8 0 3.137651 5.680854 4.877205 5 1 0 3.380831 5.430049 3.960016 6 7 0 5.335979 7.391605 0.973732 7 7 0 4.510269 5.992802 2.527556 8 7 0 5.002909 7.110395 3.114392 9 7 0 2.012566 7.549088 8.470222 10 7 0 -0.431776 9.366577 15.445808 11 6 0 4.730267 6.212079 1.245481 12 6 0 5.485311 7.930079 2.170502 13 6 0 4.930806 7.266236 4.557779 14 6 0 3.525318 6.992682 5.056351 15 6 0 2.377712 8.046681 4.914697 16 6 0 1.039994 7.523715 4.556905 17 6 0 0.084615 8.353340 4.103947 18 6 0 0.277522 9.784776 4.203503 19 6 0 1.553399 10.216479 4.185610 20 6 0 2.587002 9.398804 4.376345 21 6 0 3.030333 7.621064 6.288088 22 6 0 2.280730 6.932605 7.358748 23 6 0 1.075167 5.487432 8.887483 24 6 0 1.326169 6.745628 9.353965 25 6 0 0.940856 7.293138 10.667807 26 6 0 0.253357 6.519232 11.609347 27 6 0 -0.101844 7.047238 12.837611 28 6 0 0.228729 8.370365 13.146685 29 6 0 0.915522 9.153466 12.215212 30 6 0 1.265674 8.614947 10.988956 31 6 0 -0.136841 8.921807 14.418788 32 1 0 4.443864 5.496612 0.488061 33 1 0 5.924471 8.890475 2.396127 34 1 0 0.834944 6.468730 4.676326 35 1 0 -0.580600 10.403725 4.459087 36 1 0 3.635149 8.426725 6.690379 37 1 0 0.561144 4.674039 9.376897 38 1 0 -0.009974 5.491703 11.387307 39 1 0 -0.634231 6.439767 13.560132 40 1 0 1.171515 10.178979 12.455119 41 1 0 1.797521 9.215121 10.261752 42 1 0 5.269805 8.266274 4.808501 43 1 0 5.592493 6.534146 5.027360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234601 0.000000 3 F 5.958505 5.286288 0.000000 4 O 2.845360 4.930352 4.201401 0.000000 5 H 3.743407 5.140105 4.309626 0.981466 0.000000 6 N 7.595544 7.061982 4.055021 4.795458 4.072860 7 N 5.583914 6.078093 4.038548 2.739022 1.908995 8 N 5.634135 6.216726 2.974376 2.937735 2.483904 9 N 2.562965 5.665168 5.345218 4.203081 5.167634 10 N 9.353297 11.791063 12.279754 11.748223 12.726179 11 C 6.835330 6.596811 4.508034 4.001006 3.130695 12 C 6.901053 6.806191 3.008505 4.230456 3.725767 13 C 4.673591 6.143679 2.759342 2.414721 2.476152 14 C 3.357545 4.912391 2.961619 1.379591 1.914327 15 C 3.715678 3.693951 2.418643 2.485166 2.960477 16 C 3.612096 2.337290 3.600068 2.810498 3.196753 17 C 4.727870 1.344100 3.985869 4.130514 4.408105 18 C 5.654170 2.403189 3.559650 5.047414 5.352892 19 C 5.840715 3.578563 2.340826 4.853870 5.128383 20 C 5.127895 4.059018 1.353881 3.791732 4.068723 21 C 2.869857 4.871154 3.251105 2.401359 3.216103 22 C 1.743991 5.043027 4.676842 2.908479 3.875471 23 C 1.715246 6.067842 7.070930 4.513710 5.440525 24 C 2.543586 6.207138 6.667892 4.945361 5.920057 25 C 3.989726 7.227488 7.717031 6.399722 7.376926 26 C 4.706889 8.078117 9.050454 7.371823 8.335447 27 C 6.080716 9.165325 10.091714 8.702264 9.672436 28 C 6.768578 9.488104 9.982072 9.169493 10.147714 29 C 6.299528 8.782450 8.796611 8.416843 9.385619 30 C 4.984011 7.642057 7.586374 7.033257 8.001466 31 C 8.198321 10.746127 11.237627 10.595654 11.573776 32 H 7.349763 6.895418 5.482544 4.583091 3.631658 33 H 7.407204 7.256990 2.729034 4.921766 4.570602 34 H 3.018221 2.587543 4.477513 2.442041 2.841390 35 H 6.293294 2.667600 4.490994 6.025424 6.378045 36 H 3.734814 5.615810 3.049898 3.327899 4.061973 37 H 2.445126 6.680515 8.106836 5.281978 6.153437 38 H 4.432863 8.064073 9.387687 7.233585 8.164926 39 H 6.777194 9.909921 11.104500 9.497171 10.454783 40 H 7.123241 9.273906 8.937777 9.029043 9.979990 41 H 4.917423 7.245368 6.664619 6.578779 7.519675 42 H 5.271270 6.495193 2.225567 3.351894 3.511740 43 H 4.669697 6.972018 3.800553 2.603249 2.692527 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201661 6.631427 6.149758 0.000000 10 N 15.703773 14.236832 13.663454 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320801 2.198007 1.339970 7.203581 14.605108 13 C 3.609055 2.433165 1.453565 4.889105 12.317382 14 C 4.483906 2.892177 2.443018 3.775252 11.368148 15 C 4.971084 3.803243 3.318040 3.608696 10.979054 16 C 5.595719 4.301716 4.237497 4.032443 11.141385 17 C 6.188700 5.257715 5.168535 4.840266 11.398733 18 C 6.461166 5.924863 5.537848 5.119919 11.272418 19 C 5.709989 5.415872 4.763862 5.067910 11.465397 20 C 4.812847 4.326410 3.558925 4.528936 11.473756 21 C 5.797503 4.356954 3.771497 2.408888 9.944689 22 C 7.093212 5.403193 5.045437 1.298976 8.870312 23 C 9.187374 7.245963 7.168664 2.302879 7.767257 24 C 9.312581 7.570013 7.251466 1.377567 6.860779 25 C 10.644335 8.983054 8.578330 2.458342 5.386331 26 C 11.819915 10.043772 9.750486 3.742930 4.826511 27 C 13.055272 11.343750 10.981962 4.878183 3.505835 28 C 13.237173 11.694028 11.181558 5.072068 2.591268 29 C 12.207189 10.805678 10.183605 4.219299 3.506762 30 C 10.879736 9.433892 8.845302 2.835123 4.828024 31 C 14.596671 13.098705 12.549407 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592949 16.201318 33 H 2.148522 3.227034 2.129287 7.348262 14.523178 34 H 5.900865 4.283892 4.497033 4.116749 11.224252 35 H 7.498432 7.007425 6.620408 5.564411 11.036569 36 H 6.053457 4.900909 4.048601 2.563370 9.699523 37 H 10.039790 8.015496 8.055065 3.345831 7.735469 38 H 11.858810 9.958859 9.807665 4.102790 5.627076 39 H 13.963053 12.181272 11.888674 5.843227 3.487546 40 H 12.527349 11.279533 10.552013 4.847999 3.489235 41 H 10.105108 8.806822 8.111050 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119034 43 H 4.151257 2.777279 2.083055 5.069446 12.363597 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612258 1.516181 0.000000 15 C 4.728999 4.147454 2.693469 1.564602 0.000000 16 C 5.128746 5.061708 3.899323 2.590035 1.480202 17 C 5.859857 5.751946 4.987317 3.820590 2.451459 18 C 6.429696 5.890166 5.302981 4.367072 2.817369 19 C 5.896784 4.974757 4.499925 3.878083 2.432917 20 C 4.954908 3.927224 3.173985 2.670631 1.470328 21 C 5.504807 4.803844 2.594546 1.468690 1.579008 22 C 6.625061 6.179174 3.870354 2.617946 2.687742 23 C 8.502062 8.398436 6.064358 4.790260 4.901979 24 C 8.810226 8.384720 6.022279 4.833920 4.744005 25 C 10.213156 9.657222 7.297456 6.185317 5.977511 26 C 11.293662 10.883732 8.494772 7.339730 7.187789 27 C 12.586671 12.074060 9.691808 8.585295 8.361797 28 C 12.905840 12.177935 9.853829 8.844152 8.514019 29 C 11.980778 11.102965 8.849883 7.920184 7.527316 30 C 10.616614 9.799974 7.524111 6.552369 6.201304 31 C 14.302705 13.513423 11.209882 10.236608 9.869982 32 H 1.080558 3.136397 4.464448 4.893999 5.510622 33 H 3.150224 1.079875 2.880670 4.053930 4.431104 34 H 5.197125 5.480931 4.174465 2.767139 2.219658 35 H 7.490159 6.939151 6.342648 5.371267 3.809836 36 H 5.979202 4.909077 2.751989 2.176830 2.208761 37 H 9.266449 9.315650 7.002666 5.729707 5.880973 38 H 11.218087 11.004241 8.614101 7.404879 7.356876 39 H 13.434296 13.015125 10.615792 9.482713 9.295026 40 H 12.411970 11.377158 9.218694 8.392536 7.928403 41 H 9.945471 8.984400 6.793448 5.917830 5.503895 42 H 4.148003 2.668053 1.085291 2.174098 2.902361 43 H 3.892271 3.181470 1.092836 2.117618 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412188 1.447802 0.000000 19 C 2.766301 2.373875 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739513 4.074937 3.652113 2.647955 22 C 3.120764 4.175541 4.701414 4.624030 3.882096 23 C 4.785561 5.663642 6.406486 6.685821 6.159127 24 C 4.868173 5.629289 6.071519 6.229795 5.779771 25 C 6.116054 6.703837 6.959561 7.137227 6.835650 26 C 7.166919 7.728095 8.093879 8.394738 8.127371 27 C 8.372629 8.832755 9.065642 9.361680 9.184377 28 C 8.669446 9.043902 9.054471 9.244661 9.139913 29 C 7.830789 8.192877 8.061829 8.124740 8.018845 30 C 6.527863 6.990471 6.956099 6.995228 6.788738 31 C 10.029772 10.332867 10.260041 10.452321 10.416213 32 H 5.678994 6.343389 7.039266 6.656110 5.813243 33 H 5.513176 6.108117 5.996200 4.905793 3.913868 34 H 1.081342 2.107692 3.395650 3.847415 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478788 4.393325 4.393462 3.716284 2.719982 37 H 5.619811 6.447351 7.277642 7.658503 7.171682 38 H 7.203187 7.825934 8.373778 8.753976 8.435835 39 H 9.221500 9.674602 9.978320 10.340742 10.172226 40 H 8.333638 8.617215 8.309259 8.278408 8.238863 41 H 5.998331 6.449440 6.271944 6.162939 5.940962 42 H 4.301859 5.233562 5.253071 4.242990 2.943945 43 H 4.682502 5.873575 6.284445 5.530135 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953694 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228930 32 H 6.336536 7.344901 9.049779 9.480735 10.914477 33 H 5.013462 6.460473 8.788296 8.611403 9.788186 34 H 2.957260 3.082348 4.330646 4.711506 6.048860 35 H 4.911954 5.352002 6.820718 6.401350 7.109063 36 H 1.084771 2.124515 4.474396 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038078 2.672947 2.143075 42 H 2.760563 4.149338 6.477271 6.206922 7.349711 43 H 3.055403 4.069633 6.033440 6.079947 7.350403 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928500 13.250634 13.647952 12.780762 11.405863 33 H 11.075547 12.195843 12.177294 11.026022 9.778395 34 H 6.957556 8.235219 8.702339 8.003069 6.681398 35 H 8.179914 9.038522 8.959013 7.997437 7.017666 36 H 6.266681 7.325064 7.300052 6.200670 4.911986 37 H 2.912611 4.248314 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629508 9.736903 9.744157 8.637492 7.372426 43 H 8.475208 9.679295 9.902783 8.966611 7.654523 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093439 5.613455 6.080086 0.000000 35 H 10.079118 8.068089 6.990113 4.187499 0.000000 36 H 8.614019 6.907122 4.888421 3.966270 5.163306 37 H 6.629584 9.734657 9.760878 5.038973 7.636604 38 H 4.579474 11.774136 11.296486 6.834160 8.511980 39 H 2.673053 14.055449 13.177919 9.004517 9.926976 40 H 2.673625 13.260593 11.199739 8.624898 8.188830 41 H 4.594424 10.786820 8.888485 6.298111 6.382723 42 H 11.046228 5.198020 2.576385 4.787131 6.238431 43 H 11.257224 4.795943 3.547659 4.770930 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630415 2.244215 0.000000 39 H 8.328812 4.695335 2.451466 0.000000 40 H 6.509387 6.336590 4.950424 4.296915 0.000000 41 H 4.093061 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479697 8.880034 10.713768 8.883985 43 H 3.190405 6.906007 8.539511 10.563579 9.380909 41 42 43 41 H 0.000000 42 H 6.534142 0.000000 43 H 6.999164 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196591 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0130728655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000016 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2837 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1150 254. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001046 0.000000292 -0.000000490 2 9 0.000000588 0.000001999 -0.000000450 3 9 0.000001333 -0.000000174 0.000000635 4 8 -0.000000693 -0.000000058 0.000000173 5 1 -0.000000422 -0.000000027 -0.000000334 6 7 0.000000674 -0.000000463 0.000000623 7 7 -0.000000029 -0.000000453 0.000000019 8 7 0.000000235 -0.000000515 0.000000332 9 7 -0.000000231 -0.000000230 -0.000000143 10 7 -0.000000434 -0.000000388 -0.000000314 11 6 0.000000292 -0.000000015 0.000000022 12 6 0.000000990 -0.000000638 0.000000420 13 6 0.000000341 -0.000000917 0.000000493 14 6 0.000000078 -0.000000245 -0.000000039 15 6 0.000000366 0.000000250 -0.000000035 16 6 0.000000456 0.000000778 -0.000000117 17 6 0.000000678 0.000001598 -0.000000154 18 6 0.000001250 0.000000990 0.000000079 19 6 0.000001678 0.000000811 0.000000343 20 6 0.000001188 0.000000243 0.000000371 21 6 0.000000032 -0.000000398 0.000000277 22 6 -0.000000265 -0.000000057 -0.000000124 23 6 -0.000001258 0.000000039 -0.000000401 24 6 -0.000000730 -0.000000073 -0.000000283 25 6 -0.000000712 -0.000000169 -0.000000205 26 6 -0.000001188 0.000000023 -0.000000337 27 6 -0.000001076 -0.000000185 -0.000000625 28 6 -0.000000543 -0.000000183 -0.000000235 29 6 -0.000000045 -0.000000411 -0.000000101 30 6 -0.000000132 -0.000000093 0.000000106 31 6 -0.000000620 -0.000000093 0.000000288 32 1 0.000000028 0.000000112 -0.000000000 33 1 0.000001207 -0.000000890 0.000000720 34 1 -0.000000164 0.000000992 -0.000000348 35 1 0.000001572 0.000001680 0.000000065 36 1 0.000000414 -0.000000630 0.000000298 37 1 -0.000001664 0.000000279 -0.000000719 38 1 -0.000001573 0.000000187 -0.000000669 39 1 -0.000001501 0.000000071 -0.000000583 40 1 0.000000315 -0.000000441 0.000000288 41 1 0.000000195 -0.000000401 0.000000251 42 1 0.000000623 -0.000001038 0.000000554 43 1 -0.000000207 -0.000001158 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000059 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 72 DE= 4.55D-12 DEPred=-1.91D-11 R=-2.38D-01 Trust test=-2.38D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00195 0.00232 0.00349 0.00814 Eigenvalues --- 0.01203 0.01430 0.01558 0.01641 0.01829 Eigenvalues --- 0.01878 0.01961 0.01997 0.02045 0.02114 Eigenvalues --- 0.02128 0.02145 0.02173 0.02178 0.02211 Eigenvalues --- 0.02230 0.02236 0.02250 0.02294 0.02429 Eigenvalues --- 0.02470 0.02552 0.02598 0.02617 0.02855 Eigenvalues --- 0.02976 0.03852 0.04290 0.05263 0.05685 Eigenvalues --- 0.05715 0.05894 0.06629 0.06706 0.07503 Eigenvalues --- 0.07995 0.08363 0.09207 0.10138 0.12483 Eigenvalues --- 0.13104 0.14532 0.15582 0.15819 0.15898 Eigenvalues --- 0.15965 0.16001 0.16005 0.16017 0.16081 Eigenvalues --- 0.16473 0.17484 0.19311 0.20364 0.20977 Eigenvalues --- 0.22017 0.22411 0.22892 0.22918 0.23962 Eigenvalues --- 0.24030 0.24281 0.24371 0.24702 0.24992 Eigenvalues --- 0.25306 0.25851 0.26301 0.26777 0.28062 Eigenvalues --- 0.29132 0.29801 0.30715 0.31717 0.32345 Eigenvalues --- 0.33211 0.34249 0.34401 0.34993 0.35060 Eigenvalues --- 0.35260 0.35308 0.35366 0.35440 0.35473 Eigenvalues --- 0.35495 0.35611 0.35666 0.35774 0.35844 Eigenvalues --- 0.36003 0.36237 0.36835 0.40605 0.42410 Eigenvalues --- 0.42754 0.43604 0.44245 0.46054 0.46252 Eigenvalues --- 0.46813 0.47625 0.48392 0.49100 0.49848 Eigenvalues --- 0.51153 0.51378 0.51908 0.52825 0.53460 Eigenvalues --- 0.54440 0.56190 0.57085 0.58869 0.60461 Eigenvalues --- 0.64854 0.67583 1.33284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.53867472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54934 0.45066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 -0.00000 -0.00000 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3.14193 -0.00000 -0.00000 0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 -0.00000 0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00000 -0.00000 0.00000 -0.81198 D6 1.73867 0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 -0.00000 0.00000 -0.00000 0.00000 2.95991 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 -0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 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0.00000 -0.92706 D37 2.85158 0.00000 0.00000 0.00000 0.00000 2.85158 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 -0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 -0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 -0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 0.00000 -0.00000 0.00000 0.00000 -2.35889 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29380 -0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88825 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 -0.00000 -0.00000 -0.00000 0.04939 D54 3.05222 0.00000 -0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 -0.00000 -0.00001 -2.50199 D56 0.50084 -0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21321 0.00000 -0.00000 -0.00000 -0.00001 1.21320 D58 -2.06715 0.00000 -0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20896 0.00000 -0.00000 0.00000 -0.00000 -0.20896 D60 -2.56304 0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48201 -0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 0.00000 0.00001 -0.00001 0.00000 -0.10105 D76 3.01425 0.00000 0.00001 -0.00001 0.00000 3.01425 D77 1.23575 0.00000 0.00001 -0.00001 0.00000 1.23576 D78 -1.93213 0.00000 0.00001 -0.00001 0.00000 -1.93213 D79 -2.69643 0.00000 0.00001 -0.00001 0.00000 -2.69643 D80 0.41887 0.00000 0.00001 -0.00001 0.00000 0.41887 D81 0.00602 -0.00000 -0.00000 0.00000 0.00000 0.00602 D82 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13153 0.00000 0.00002 0.00000 0.00003 -3.13150 D86 0.01008 0.00000 0.00002 0.00000 0.00003 0.01011 D87 0.01002 0.00000 0.00002 0.00000 0.00003 0.01005 D88 -3.13155 0.00000 0.00003 0.00000 0.00003 -3.13152 D89 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D92 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.042319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714810 5.283735 7.309055 2 9 0 -1.130378 7.886304 3.768912 3 9 0 3.826253 9.716512 3.933252 4 8 0 3.137645 5.680852 4.877205 5 1 0 3.380824 5.430048 3.960015 6 7 0 5.335972 7.391604 0.973731 7 7 0 4.510263 5.992799 2.527554 8 7 0 5.002907 7.110390 3.114391 9 7 0 2.012568 7.549087 8.470223 10 7 0 -0.431785 9.366578 15.445805 11 6 0 4.730259 6.212080 1.245478 12 6 0 5.485308 7.930075 2.170503 13 6 0 4.930808 7.266227 4.557779 14 6 0 3.525318 6.992679 5.056352 15 6 0 2.377716 8.046682 4.914699 16 6 0 1.039996 7.523722 4.556906 17 6 0 0.084621 8.353351 4.103947 18 6 0 0.277533 9.784785 4.203502 19 6 0 1.553412 10.216486 4.185612 20 6 0 2.587012 9.398806 4.376350 21 6 0 3.030336 7.621061 6.288090 22 6 0 2.280731 6.932604 7.358749 23 6 0 1.075164 5.487432 8.887482 24 6 0 1.326169 6.745627 9.353966 25 6 0 0.940857 7.293137 10.667807 26 6 0 0.253383 6.519221 11.609359 27 6 0 -0.101820 7.047228 12.837622 28 6 0 0.228725 8.370365 13.146684 29 6 0 0.915494 9.153475 12.215200 30 6 0 1.265648 8.614956 10.988945 31 6 0 -0.136847 8.921808 14.418786 32 1 0 4.443852 5.496615 0.488056 33 1 0 5.924471 8.890470 2.396129 34 1 0 0.834942 6.468738 4.676328 35 1 0 -0.580587 10.403738 4.459083 36 1 0 3.635155 8.426720 6.690380 37 1 0 0.561137 4.674041 9.376894 38 1 0 -0.009925 5.491685 11.387329 39 1 0 -0.634188 6.439749 13.560151 40 1 0 1.171465 10.178995 12.455098 41 1 0 1.797475 9.215136 10.261733 42 1 0 5.269812 8.266262 4.808503 43 1 0 5.592490 6.534132 5.027357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234604 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309629 0.981466 0.000000 6 N 7.595542 7.061972 4.055023 4.795458 4.072861 7 N 5.583914 6.078089 4.038551 2.739024 1.908997 8 N 5.634134 6.216722 2.974377 2.937736 2.483905 9 N 2.562965 5.665170 5.345213 4.203080 5.167633 10 N 9.353297 11.791059 12.279748 11.748221 12.726178 11 C 6.835329 6.596803 4.508038 4.001007 3.130696 12 C 6.901051 6.806184 3.008506 4.230457 3.725768 13 C 4.673590 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715678 3.693951 2.418643 2.485166 2.960477 16 C 3.612097 2.337290 3.600070 2.810497 3.196752 17 C 4.727873 1.344100 3.985870 4.130513 4.408103 18 C 5.654174 2.403189 3.559650 5.047413 5.352890 19 C 5.840717 3.578564 2.340826 4.853871 5.128383 20 C 5.127895 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043029 4.676838 2.908478 3.875470 23 C 1.715246 6.067847 7.070927 4.513708 5.440523 24 C 2.543586 6.207141 6.667887 4.945359 5.920055 25 C 3.989726 7.227490 7.717026 6.399720 7.376924 26 C 4.706889 8.078138 9.050452 7.371820 8.335445 27 C 6.080715 9.165341 10.091712 8.702261 9.672434 28 C 6.768577 9.488102 9.982066 9.169491 10.147713 29 C 6.299528 8.782431 8.796602 8.416843 9.385619 30 C 4.984011 7.642038 7.586365 7.033257 8.001466 31 C 8.198321 10.746124 11.237621 10.595652 11.573775 32 H 7.349763 6.895410 5.482548 4.583093 3.631661 33 H 7.407202 7.256982 2.729032 4.921766 4.570602 34 H 3.018221 2.587543 4.477515 2.442040 2.841390 35 H 6.293300 2.667599 4.490994 6.025424 6.378044 36 H 3.734814 5.615811 3.049891 3.327898 4.061972 37 H 2.445127 6.680518 8.106833 5.281976 6.153435 38 H 4.432862 8.064111 9.387688 7.233581 8.164922 39 H 6.777193 9.909949 11.104498 9.497168 10.454780 40 H 7.123241 9.273875 8.937766 9.029043 9.979990 41 H 4.917423 7.245332 6.664607 6.578781 7.519676 42 H 5.271268 6.495194 2.225567 3.351894 3.511740 43 H 4.669695 6.972017 3.800553 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631428 6.149758 0.000000 10 N 15.703772 14.236834 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605108 13 C 3.609055 2.433165 1.453565 4.889106 12.317385 14 C 4.483904 2.892178 2.443018 3.775251 11.368148 15 C 4.971080 3.803243 3.318039 3.608696 10.979053 16 C 5.595713 4.301715 4.237495 4.032442 11.141381 17 C 6.188691 5.257712 5.168531 4.840268 11.398730 18 C 6.461156 5.924860 5.537843 5.119922 11.272418 19 C 5.709981 5.415870 4.763860 5.067913 11.465396 20 C 4.812843 4.326411 3.558924 4.528935 11.473753 21 C 5.797501 4.356955 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312580 7.570014 7.251465 1.377567 6.860779 25 C 10.644334 8.983054 8.578330 2.458343 5.386331 26 C 11.819913 10.043771 9.750484 3.742930 4.826511 27 C 13.055270 11.343749 10.981960 4.878183 3.505835 28 C 13.237172 11.694029 11.181559 5.072068 2.591268 29 C 12.207188 10.805681 10.183608 4.219299 3.506761 30 C 10.879735 9.433895 8.845305 2.835123 4.828024 31 C 14.596669 13.098707 12.549408 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201317 33 H 2.148521 3.227035 2.129288 7.348260 14.523179 34 H 5.900863 4.283893 4.497032 4.116746 11.224246 35 H 7.498420 7.007421 6.620404 5.564417 11.036571 36 H 6.053455 4.900909 4.048601 2.563371 9.699525 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958857 9.807659 4.102789 5.627077 39 H 13.963051 12.181270 11.888671 5.843227 3.487547 40 H 12.527348 11.279537 10.552019 4.848000 3.489234 41 H 10.105108 8.806827 8.111057 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119038 43 H 4.151258 2.777278 2.083056 5.069448 12.363603 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612257 1.516181 0.000000 15 C 4.728997 4.147451 2.693470 1.564602 0.000000 16 C 5.128743 5.061704 3.899323 2.590035 1.480202 17 C 5.859850 5.751939 4.987317 3.820590 2.451459 18 C 6.429688 5.890158 5.302981 4.367072 2.817369 19 C 5.896779 4.974751 4.499926 3.878084 2.432918 20 C 4.954906 3.927220 3.173986 2.670631 1.470328 21 C 5.504807 4.803843 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687742 23 C 8.502062 8.398434 6.064357 4.790259 4.901980 24 C 8.810225 8.384718 6.022279 4.833920 4.744005 25 C 10.213155 9.657221 7.297457 6.185317 5.977511 26 C 11.293661 10.883729 8.494769 7.339729 7.187795 27 C 12.586670 12.074057 9.691806 8.585294 8.361801 28 C 12.905840 12.177934 9.853831 8.844152 8.514018 29 C 11.980778 11.102967 8.849890 7.920185 7.527310 30 C 10.616614 9.799976 7.524119 6.552370 6.201297 31 C 14.302705 13.513423 11.209885 10.236609 9.869981 32 H 1.080558 3.136397 4.464448 4.894000 5.510620 33 H 3.150224 1.079875 2.880671 4.053928 4.431100 34 H 5.197124 5.480929 4.174465 2.767139 2.219658 35 H 7.490150 6.939143 6.342649 5.371268 3.809837 36 H 5.979201 4.909075 2.751990 2.176830 2.208761 37 H 9.266449 9.315648 7.002665 5.729707 5.880974 38 H 11.218085 11.004236 8.614092 7.404876 7.356886 39 H 13.434295 13.015122 10.615787 9.482712 9.295032 40 H 12.411971 11.377161 9.218705 8.392538 7.928393 41 H 9.945472 8.984403 6.793460 5.917833 5.503883 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074939 3.652115 2.647955 22 C 3.120764 4.175543 4.701417 4.624032 3.882096 23 C 4.785562 5.663646 6.406491 6.685825 6.159127 24 C 4.868173 5.629292 6.071524 6.229798 5.779771 25 C 6.116053 6.703839 6.959565 7.137230 6.835649 26 C 7.166929 7.728112 8.093899 8.394752 8.127376 27 C 8.372637 8.832769 9.065658 9.361692 9.184382 28 C 8.669443 9.043901 9.054472 9.244662 9.139911 29 C 7.830777 8.192862 8.061815 8.124730 8.018837 30 C 6.527850 6.990455 6.956084 6.995216 6.788729 31 C 10.029769 10.332865 10.260042 10.452321 10.416211 32 H 5.678991 6.343383 7.039258 6.656105 5.813242 33 H 5.513171 6.108109 5.996191 4.905785 3.913863 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478788 4.393326 4.393464 3.716285 2.719980 37 H 5.619811 6.447354 7.277646 7.658506 7.171682 38 H 7.203206 7.825965 8.373811 8.753999 8.435846 39 H 9.221513 9.674624 9.978345 10.340760 10.172234 40 H 8.333619 8.617189 8.309233 8.278388 8.238850 41 H 5.998308 6.449409 6.271912 6.162914 5.940946 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228930 32 H 6.336536 7.344901 9.049779 9.480735 10.914476 33 H 5.013460 6.460471 8.788294 8.611401 9.788184 34 H 2.957259 3.082346 4.330645 4.711504 6.048857 35 H 4.911957 5.352007 6.820726 6.401358 7.109070 36 H 1.084771 2.124515 4.474397 3.905403 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206922 7.349712 43 H 3.055404 4.069634 6.033439 6.079948 7.350405 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928500 13.250634 13.647952 12.780761 11.405862 33 H 11.075544 12.195840 12.177293 11.026024 9.778396 34 H 6.957562 8.235223 8.702334 8.003056 6.681384 35 H 8.179940 9.038545 8.959018 7.997423 7.017651 36 H 6.266680 7.325064 7.300055 6.200675 4.911991 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629504 9.736900 9.744160 8.637500 7.372434 43 H 8.475201 9.679291 9.902787 8.966624 7.654536 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093434 5.613455 6.080083 0.000000 35 H 10.079122 8.068079 6.990104 4.187499 0.000000 36 H 8.614021 6.907121 4.888418 3.966269 5.163310 37 H 6.629583 9.734657 9.760877 5.038971 7.636611 38 H 4.579474 11.774136 11.296480 6.834176 8.512022 39 H 2.673054 14.055449 13.177914 9.004526 9.927009 40 H 2.673625 13.260592 11.199743 8.624878 8.188800 41 H 4.594424 10.786819 8.888489 6.298089 6.382687 42 H 11.046232 5.198020 2.576386 4.787132 6.238435 43 H 11.257230 4.795942 3.547662 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630412 2.244214 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509394 6.336589 4.950424 4.296916 0.000000 41 H 4.093070 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880025 10.713762 8.883998 43 H 3.190407 6.906006 8.539496 10.563569 9.380929 41 42 43 41 H 0.000000 42 H 6.534156 0.000000 43 H 6.999187 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132042790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000017 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1996 1917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1163 218. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001077 0.000000068 -0.000000466 2 9 0.000000554 0.000001953 -0.000000436 3 9 0.000001574 -0.000000163 0.000000527 4 8 -0.000000530 -0.000000029 -0.000000178 5 1 -0.000000500 -0.000000045 -0.000000196 6 7 0.000000803 -0.000000356 0.000000348 7 7 -0.000000026 -0.000000263 0.000000039 8 7 0.000000296 -0.000000632 0.000000298 9 7 -0.000000307 -0.000000210 0.000000061 10 7 -0.000000477 -0.000000318 -0.000000126 11 6 0.000000176 -0.000000248 0.000000223 12 6 0.000000894 -0.000000624 0.000000650 13 6 0.000000189 -0.000000826 0.000000386 14 6 0.000000014 -0.000000287 0.000000073 15 6 0.000000472 0.000000017 0.000000204 16 6 0.000000275 0.000000890 -0.000000206 17 6 0.000000911 0.000001538 -0.000000174 18 6 0.000001374 0.000001263 0.000000135 19 6 0.000001226 0.000000799 0.000000313 20 6 0.000001133 0.000000210 0.000000443 21 6 0.000000115 -0.000000285 0.000000039 22 6 -0.000000342 -0.000000118 -0.000000073 23 6 -0.000001185 0.000000171 -0.000000501 24 6 -0.000000719 0.000000006 -0.000000276 25 6 -0.000000677 -0.000000104 -0.000000254 26 6 -0.000001132 0.000000059 -0.000000521 27 6 -0.000001158 -0.000000058 -0.000000441 28 6 -0.000000571 -0.000000221 -0.000000195 29 6 -0.000000042 -0.000000323 0.000000052 30 6 -0.000000146 -0.000000361 0.000000003 31 6 -0.000000559 -0.000000195 0.000000046 32 1 0.000000033 0.000000090 -0.000000028 33 1 0.000001229 -0.000000875 0.000000764 34 1 -0.000000153 0.000000990 -0.000000381 35 1 0.000001681 0.000001568 0.000000056 36 1 0.000000409 -0.000000598 0.000000362 37 1 -0.000001643 0.000000292 -0.000000740 38 1 -0.000001617 0.000000212 -0.000000683 39 1 -0.000001532 0.000000115 -0.000000605 40 1 0.000000351 -0.000000496 0.000000319 41 1 0.000000251 -0.000000419 0.000000244 42 1 0.000000604 -0.000001006 0.000000570 43 1 -0.000000173 -0.000001183 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000054 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 73 DE= 2.18D-11 DEPred=-1.04D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00083 0.00216 0.00339 0.00384 0.00875 Eigenvalues --- 0.01207 0.01454 0.01551 0.01655 0.01829 Eigenvalues --- 0.01876 0.01958 0.02002 0.02048 0.02116 Eigenvalues --- 0.02132 0.02163 0.02173 0.02182 0.02214 Eigenvalues --- 0.02230 0.02235 0.02253 0.02302 0.02436 Eigenvalues --- 0.02485 0.02556 0.02597 0.02619 0.02908 Eigenvalues --- 0.02991 0.03816 0.03901 0.05298 0.05674 Eigenvalues --- 0.05725 0.05879 0.06621 0.06705 0.07478 Eigenvalues --- 0.08043 0.08291 0.09201 0.10132 0.12393 Eigenvalues --- 0.12870 0.14237 0.15492 0.15817 0.15870 Eigenvalues --- 0.15969 0.16001 0.16005 0.16017 0.16065 Eigenvalues --- 0.16417 0.17527 0.19075 0.20421 0.20959 Eigenvalues --- 0.21932 0.22281 0.22845 0.22945 0.23937 Eigenvalues --- 0.24029 0.24180 0.24360 0.24719 0.24988 Eigenvalues --- 0.25092 0.25861 0.25935 0.26301 0.28003 Eigenvalues --- 0.29120 0.29883 0.30421 0.31697 0.32456 Eigenvalues --- 0.33217 0.34273 0.34398 0.34896 0.35011 Eigenvalues --- 0.35260 0.35315 0.35359 0.35422 0.35469 Eigenvalues --- 0.35492 0.35611 0.35673 0.35788 0.35844 Eigenvalues --- 0.36003 0.36244 0.36887 0.40559 0.42128 Eigenvalues --- 0.42752 0.42948 0.44363 0.46061 0.46133 Eigenvalues --- 0.46896 0.47518 0.48330 0.48617 0.49636 Eigenvalues --- 0.51166 0.51398 0.51823 0.52850 0.53326 Eigenvalues --- 0.54251 0.56151 0.56978 0.58883 0.60468 Eigenvalues --- 0.64854 0.67684 1.34681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.70547959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35734 0.64266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 -0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 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-2.50199 -0.00000 0.00000 -0.00001 -0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00001 -0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00001 -0.00000 -2.06715 D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 -0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 -0.00000 0.00000 0.00000 2.68276 D73 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0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 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 0.000014 0.000004 NO Predicted change in Energy=-1.134490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714833 5.283727 7.309064 2 9 0 -1.130378 7.886299 3.768931 3 9 0 3.826254 9.716513 3.933258 4 8 0 3.137651 5.680851 4.877205 5 1 0 3.380826 5.430047 3.960014 6 7 0 5.335955 7.391612 0.973723 7 7 0 4.510258 5.992802 2.527547 8 7 0 5.002903 7.110392 3.114384 9 7 0 2.012576 7.549084 8.470225 10 7 0 -0.431810 9.366588 15.445791 11 6 0 4.730246 6.212086 1.245471 12 6 0 5.485297 7.930081 2.170495 13 6 0 4.930811 7.266226 4.557773 14 6 0 3.525324 6.992677 5.056352 15 6 0 2.377720 8.046680 4.914705 16 6 0 1.039999 7.523719 4.556917 17 6 0 0.084622 8.353347 4.103960 18 6 0 0.277534 9.784781 4.203514 19 6 0 1.553413 10.216484 4.185619 20 6 0 2.587013 9.398805 4.376356 21 6 0 3.030346 7.621058 6.288092 22 6 0 2.280744 6.932600 7.358753 23 6 0 1.075183 5.487425 8.887488 24 6 0 1.326180 6.745624 9.353969 25 6 0 0.940860 7.293137 10.667806 26 6 0 0.253367 6.519228 11.609349 27 6 0 -0.101843 7.047236 12.837610 28 6 0 0.228714 8.370369 13.146677 29 6 0 0.915502 9.153472 12.215202 30 6 0 1.265663 8.614951 10.988949 31 6 0 -0.136866 8.921815 14.418775 32 1 0 4.443836 5.496622 0.488049 33 1 0 5.924459 8.890476 2.396120 34 1 0 0.834946 6.468735 4.676341 35 1 0 -0.580587 10.403734 4.459096 36 1 0 3.635166 8.426717 6.690380 37 1 0 0.561161 4.674033 9.376903 38 1 0 -0.009952 5.491695 11.387314 39 1 0 -0.634226 6.439763 13.560131 40 1 0 1.171482 10.178990 12.455104 41 1 0 1.797505 9.215127 10.261744 42 1 0 5.269817 8.266261 4.808497 43 1 0 5.592496 6.534130 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845357 4.930349 4.201402 0.000000 5 H 3.743404 5.140102 4.309630 0.981466 0.000000 6 N 7.595541 7.061966 4.055022 4.795458 4.072861 7 N 5.583913 6.078087 4.038553 2.739025 1.908997 8 N 5.634133 6.216720 2.974378 2.937736 2.483905 9 N 2.562965 5.665160 5.345208 4.203080 5.167633 10 N 9.353297 11.791028 12.279739 11.748222 12.726179 11 C 6.835329 6.596798 4.508039 4.001008 3.130697 12 C 6.901049 6.806179 3.008505 4.230456 3.725768 13 C 4.673587 6.143678 2.759342 2.414721 2.476150 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960477 16 C 3.612101 2.337290 3.600071 2.810497 3.196753 17 C 4.727879 1.344100 3.985871 4.130512 4.408102 18 C 5.654180 2.403188 3.559650 5.047412 5.352889 19 C 5.840723 3.578564 2.340826 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251099 2.401358 3.216102 22 C 1.743991 5.043027 4.676836 2.908478 3.875470 23 C 1.715246 6.067844 7.070925 4.513708 5.440523 24 C 2.543585 6.207130 6.667883 4.945359 5.920055 25 C 3.989726 7.227472 7.717020 6.399720 7.376924 26 C 4.706889 8.078106 9.050444 7.371820 8.335445 27 C 6.080715 9.165307 10.091703 8.702262 9.672434 28 C 6.768577 9.488076 9.982058 9.169492 10.147713 29 C 6.299528 8.782417 8.796595 8.416843 9.385619 30 C 4.984011 7.642030 7.586359 7.033257 8.001466 31 C 8.198321 10.746095 11.237613 10.595653 11.573776 32 H 7.349763 6.895404 5.482549 4.583094 3.631661 33 H 7.407200 7.256977 2.729028 4.921766 4.570602 34 H 3.018223 2.587543 4.477517 2.442040 2.841391 35 H 6.293308 2.667598 4.490994 6.025424 6.378043 36 H 3.734813 5.615811 3.049888 3.327898 4.061972 37 H 2.445127 6.680517 8.106831 5.281975 6.153434 38 H 4.432862 8.064072 9.387679 7.233582 8.164923 39 H 6.777193 9.909907 11.104489 9.497169 10.454780 40 H 7.123241 9.273867 8.937760 9.029043 9.979990 41 H 4.917423 7.245337 6.664604 6.578780 7.519676 42 H 5.271266 6.495195 2.225567 3.351894 3.511739 43 H 4.669691 6.972016 3.800553 2.603246 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149759 0.000000 10 N 15.703770 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483903 2.892179 2.443018 3.775252 11.368149 15 C 4.971077 3.803243 3.318038 3.608692 10.979044 16 C 5.595709 4.301714 4.237493 4.032434 11.141363 17 C 6.188684 5.257709 5.168529 4.840259 11.398706 18 C 6.461147 5.924856 5.537840 5.119915 11.272394 19 C 5.709974 5.415868 4.763857 5.067908 11.465378 20 C 4.812838 4.326410 3.558923 4.528930 11.473741 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045436 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819911 10.043773 9.750488 3.742930 4.826512 27 C 13.055269 11.343751 10.981964 4.878183 3.505835 28 C 13.237170 11.694031 11.181562 5.072068 2.591268 29 C 12.207186 10.805682 10.183610 4.219299 3.506761 30 C 10.879733 9.433896 8.845306 2.835123 4.828024 31 C 14.596668 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348259 14.523180 34 H 5.900861 4.283894 4.497033 4.116736 11.224227 35 H 7.498411 7.007418 6.620401 5.564411 11.036543 36 H 6.053453 4.900909 4.048600 2.563374 9.699530 37 H 10.039787 8.015497 8.055064 3.345832 7.735468 38 H 11.858806 9.958859 9.807664 4.102789 5.627077 39 H 13.963050 12.181273 11.888676 5.843227 3.487547 40 H 12.527347 11.279538 10.552020 4.848000 3.489234 41 H 10.105106 8.806827 8.111056 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953000 12.119047 43 H 4.151259 2.777278 2.083056 5.069455 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564603 0.000000 16 C 5.128740 5.061701 3.899323 2.590035 1.480201 17 C 5.859845 5.751933 4.987317 3.820590 2.451459 18 C 6.429682 5.890151 5.302981 4.367072 2.817369 19 C 5.896774 4.974745 4.499926 3.878084 2.432919 20 C 4.954903 3.927216 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502061 8.398433 6.064358 4.790259 4.901979 24 C 8.810225 8.384718 6.022282 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977506 26 C 11.293660 10.883730 8.494776 7.339730 7.187785 27 C 12.586669 12.074059 9.691814 8.585295 8.361791 28 C 12.905839 12.177935 9.853838 8.844153 8.514010 29 C 11.980777 11.102966 8.849894 7.920186 7.527306 30 C 10.616613 9.799975 7.524121 6.552371 6.201294 31 C 14.302705 13.513424 11.209893 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197124 5.480928 4.174465 2.767139 2.219657 35 H 7.490143 6.939136 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880973 38 H 11.218085 11.004238 8.614101 7.404878 7.356874 39 H 13.434294 13.015124 10.615797 9.482713 9.295020 40 H 12.411970 11.377161 9.218708 8.392538 7.928390 41 H 9.945471 8.984401 6.793460 5.917833 5.503884 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882095 23 C 4.785559 5.663644 6.406491 6.685826 6.159126 24 C 4.868165 5.629283 6.071517 6.229794 5.779766 25 C 6.116042 6.703825 6.959553 7.137221 6.835642 26 C 7.166910 7.728088 8.093876 8.394736 8.127365 27 C 8.372617 8.832742 9.065632 9.361674 9.184369 28 C 8.669428 9.043881 9.054453 9.244648 9.139901 29 C 7.830768 8.192851 8.061805 8.124723 8.018831 30 C 6.527844 6.990449 6.956079 6.995213 6.788725 31 C 10.029752 10.332842 10.260020 10.452305 10.416200 32 H 5.678988 6.343377 7.039251 6.656100 5.813239 33 H 5.513168 6.108103 5.996184 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619810 6.447354 7.277647 7.658508 7.171681 38 H 7.203183 7.825934 8.373782 8.753979 8.435833 39 H 9.221489 9.674592 9.978314 10.340738 10.172219 40 H 8.333613 8.617183 8.309229 8.278385 8.238846 41 H 5.998310 6.449413 6.271919 6.162920 5.940947 42 H 4.301862 5.233565 5.253075 4.242995 2.943950 43 H 4.682501 5.873574 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013458 6.460470 8.788293 8.611401 9.788184 34 H 2.957257 3.082342 4.330640 4.711494 6.048843 35 H 4.911960 5.352009 6.820727 6.401352 7.109057 36 H 1.084771 2.124516 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349717 43 H 3.055405 4.069636 6.033441 6.079954 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647950 12.780759 11.405861 33 H 11.075545 12.195842 12.177295 11.026024 9.778396 34 H 6.957541 8.235201 8.702316 8.003044 6.681375 35 H 8.179914 9.038515 8.958996 7.997413 7.017647 36 H 6.266685 7.325069 7.300059 6.200677 4.911993 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736909 9.744167 8.637504 7.372437 43 H 8.475216 9.679307 9.902801 8.966632 7.654542 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093415 5.613455 6.080081 0.000000 35 H 10.079096 8.068072 6.990096 4.187498 0.000000 36 H 8.614026 6.907120 4.888416 3.966267 5.163313 37 H 6.629583 9.734656 9.760875 5.038967 7.636615 38 H 4.579474 11.774134 11.296483 6.834151 8.511989 39 H 2.673054 14.055446 13.177917 9.004501 9.926973 40 H 2.673625 13.260591 11.199742 8.624871 8.188797 41 H 4.594424 10.786818 8.888486 6.298087 6.382697 42 H 11.046240 5.198020 2.576386 4.787133 6.238437 43 H 11.257245 4.795942 3.547664 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328816 4.695333 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093070 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880034 10.713773 8.884001 43 H 3.190409 6.906007 8.539513 10.563589 9.380935 41 42 43 41 H 0.000000 42 H 6.534156 0.000000 43 H 6.999187 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136113824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000026 -0.000015 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2840 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1678 174. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001110 0.000000086 -0.000000470 2 9 0.000000559 0.000001956 -0.000000444 3 9 0.000001320 -0.000000256 0.000000602 4 8 -0.000000446 -0.000000102 -0.000000331 5 1 -0.000000555 -0.000000051 -0.000000125 6 7 0.000000850 -0.000000420 0.000000447 7 7 -0.000000116 -0.000000293 0.000000106 8 7 0.000000403 -0.000000567 0.000000434 9 7 -0.000000180 -0.000000189 0.000000007 10 7 -0.000000457 -0.000000339 -0.000000084 11 6 0.000000268 -0.000000113 0.000000103 12 6 0.000000785 -0.000000709 0.000000447 13 6 0.000000120 -0.000000769 0.000000346 14 6 -0.000000077 -0.000000312 0.000000152 15 6 0.000000540 0.000000328 0.000000186 16 6 0.000000295 0.000000941 -0.000000180 17 6 0.000000803 0.000001188 -0.000000187 18 6 0.000001405 0.000001494 0.000000056 19 6 0.000001601 0.000000641 0.000000376 20 6 0.000001172 0.000000242 0.000000367 21 6 0.000000135 -0.000000220 0.000000107 22 6 -0.000000394 -0.000000175 -0.000000101 23 6 -0.000001192 0.000000192 -0.000000602 24 6 -0.000000755 -0.000000038 -0.000000227 25 6 -0.000000674 -0.000000047 -0.000000235 26 6 -0.000001117 0.000000050 -0.000000511 27 6 -0.000001077 0.000000080 -0.000000304 28 6 -0.000000597 -0.000000245 -0.000000108 29 6 -0.000000169 -0.000000304 0.000000164 30 6 -0.000000206 -0.000000400 -0.000000015 31 6 -0.000000512 -0.000000247 -0.000000185 32 1 0.000000036 0.000000067 -0.000000004 33 1 0.000001236 -0.000000888 0.000000815 34 1 -0.000000167 0.000000956 -0.000000418 35 1 0.000001579 0.000001608 0.000000088 36 1 0.000000384 -0.000000602 0.000000385 37 1 -0.000001643 0.000000289 -0.000000729 38 1 -0.000001535 0.000000181 -0.000000667 39 1 -0.000001426 0.000000109 -0.000000592 40 1 0.000000278 -0.000000524 0.000000281 41 1 0.000000190 -0.000000391 0.000000172 42 1 0.000000591 -0.000000992 0.000000572 43 1 -0.000000146 -0.000001215 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000063 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 31 74 DE= 5.46D-12 DEPred=-1.13D-11 R=-4.81D-01 Trust test=-4.81D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00198 0.00263 0.00441 0.00889 Eigenvalues --- 0.01247 0.01446 0.01566 0.01675 0.01831 Eigenvalues --- 0.01874 0.01980 0.02000 0.02031 0.02110 Eigenvalues --- 0.02122 0.02143 0.02173 0.02181 0.02214 Eigenvalues --- 0.02232 0.02237 0.02250 0.02306 0.02435 Eigenvalues --- 0.02481 0.02558 0.02592 0.02611 0.02835 Eigenvalues --- 0.03181 0.03854 0.04499 0.05376 0.05676 Eigenvalues --- 0.05737 0.05920 0.06618 0.06718 0.07472 Eigenvalues --- 0.08106 0.08397 0.09196 0.10245 0.12695 Eigenvalues --- 0.13022 0.14454 0.15653 0.15845 0.15903 Eigenvalues --- 0.15964 0.16001 0.16003 0.16018 0.16100 Eigenvalues --- 0.16505 0.17535 0.19418 0.20384 0.21091 Eigenvalues --- 0.22029 0.22368 0.22835 0.22927 0.24022 Eigenvalues --- 0.24055 0.24285 0.24479 0.24677 0.24993 Eigenvalues --- 0.25345 0.25861 0.26273 0.26807 0.28169 Eigenvalues --- 0.29179 0.29879 0.30879 0.31788 0.32321 Eigenvalues --- 0.33227 0.34217 0.34440 0.34997 0.35013 Eigenvalues --- 0.35226 0.35325 0.35353 0.35449 0.35473 Eigenvalues --- 0.35491 0.35643 0.35652 0.35759 0.35849 Eigenvalues --- 0.36005 0.36242 0.36812 0.40595 0.42463 Eigenvalues --- 0.42757 0.43622 0.44005 0.46052 0.46458 Eigenvalues --- 0.46932 0.47856 0.48431 0.49389 0.49867 Eigenvalues --- 0.51297 0.51466 0.52032 0.52838 0.53334 Eigenvalues --- 0.54417 0.56177 0.56840 0.58894 0.60797 Eigenvalues --- 0.64855 0.67624 1.32674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.56688128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48272 0.51728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 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2.12062 A59 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00000 -0.00000 3.13887 D5 -0.81198 -0.00000 -0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 -0.00000 -0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 0.00000 -0.00000 -0.00000 -0.00000 2.95992 D8 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 -0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 -0.00000 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0.00000 0.00000 3.05222 D55 -2.50200 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 -0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 -0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 -0.00000 -0.00001 -0.00001 -0.10106 D76 3.01426 -0.00000 -0.00001 -0.00001 -0.00001 3.01424 D77 1.23576 0.00000 -0.00000 -0.00001 -0.00001 1.23575 D78 -1.93212 -0.00000 -0.00001 -0.00001 -0.00001 -1.93213 D79 -2.69642 0.00000 -0.00000 -0.00001 -0.00001 -2.69643 D80 0.41888 -0.00000 -0.00000 -0.00001 -0.00001 0.41887 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13152 0.00000 0.00001 0.00000 0.00001 -3.13151 D86 0.01009 0.00000 0.00001 0.00000 0.00001 0.01010 D87 0.01003 0.00000 0.00001 0.00000 0.00001 0.01004 D88 -3.13154 0.00000 0.00001 0.00000 0.00001 -3.13153 D89 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 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 0.000014 0.000004 NO Predicted change in Energy=-1.137750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714805 5.283736 7.309054 2 9 0 -1.130378 7.886297 3.768906 3 9 0 3.826250 9.716514 3.933253 4 8 0 3.137647 5.680852 4.877205 5 1 0 3.380827 5.430048 3.960016 6 7 0 5.335974 7.391607 0.973733 7 7 0 4.510267 5.992800 2.527555 8 7 0 5.002908 7.110393 3.114392 9 7 0 2.012568 7.549086 8.470224 10 7 0 -0.431778 9.366578 15.445807 11 6 0 4.730263 6.212081 1.245480 12 6 0 5.485308 7.930079 2.170504 13 6 0 4.930807 7.266230 4.557780 14 6 0 3.525318 6.992679 5.056352 15 6 0 2.377714 8.046681 4.914698 16 6 0 1.039996 7.523719 4.556903 17 6 0 0.084619 8.353346 4.103943 18 6 0 0.277530 9.784780 4.203499 19 6 0 1.553408 10.216483 4.185610 20 6 0 2.587008 9.398806 4.376349 21 6 0 3.030334 7.621061 6.288089 22 6 0 2.280729 6.932604 7.358749 23 6 0 1.075160 5.487433 8.887481 24 6 0 1.326168 6.745627 9.353966 25 6 0 0.940857 7.293137 10.667807 26 6 0 0.253375 6.519225 11.609356 27 6 0 -0.101826 7.047231 12.837620 28 6 0 0.228729 8.370365 13.146685 29 6 0 0.915505 9.153472 12.215205 30 6 0 1.265657 8.614953 10.988949 31 6 0 -0.136842 8.921808 14.418788 32 1 0 4.443858 5.496615 0.488058 33 1 0 5.924468 8.890474 2.396130 34 1 0 0.834943 6.468734 4.676324 35 1 0 -0.580593 10.403732 4.459079 36 1 0 3.635151 8.426721 6.690380 37 1 0 0.561133 4.674042 9.376893 38 1 0 -0.009941 5.491691 11.387323 39 1 0 -0.634200 6.439756 13.560146 40 1 0 1.171484 10.178990 12.455106 41 1 0 1.797491 9.215131 10.261739 42 1 0 5.269809 8.266265 4.808504 43 1 0 5.592491 6.534136 5.027359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234601 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845360 4.930350 4.201403 0.000000 5 H 3.743407 5.140102 4.309630 0.981466 0.000000 6 N 7.595544 7.061970 4.055024 4.795458 4.072861 7 N 5.583916 6.078088 4.038553 2.739024 1.908997 8 N 5.634136 6.216721 2.974378 2.937736 2.483905 9 N 2.562965 5.665175 5.345212 4.203080 5.167633 10 N 9.353297 11.791068 12.279746 11.748222 12.726179 11 C 6.835331 6.596802 4.508039 4.001007 3.130696 12 C 6.901052 6.806182 3.008506 4.230456 3.725768 13 C 4.673592 6.143677 2.759343 2.414721 2.476151 14 C 3.357546 4.912390 2.961619 1.379591 1.914327 15 C 3.715677 3.693951 2.418643 2.485166 2.960477 16 C 3.612095 2.337290 3.600070 2.810497 3.196752 17 C 4.727870 1.344100 3.985870 4.130513 4.408103 18 C 5.654170 2.403189 3.559650 5.047413 5.352890 19 C 5.840715 3.578564 2.340826 4.853871 5.128383 20 C 5.127894 4.059018 1.353881 3.791733 4.068724 21 C 2.869856 4.871156 3.251101 2.401358 3.216102 22 C 1.743991 5.043030 4.676838 2.908479 3.875471 23 C 1.715246 6.067846 7.070926 4.513710 5.440524 24 C 2.543586 6.207144 6.667886 4.945360 5.920056 25 C 3.989726 7.227495 7.717024 6.399721 7.376925 26 C 4.706889 8.078138 9.050450 7.371821 8.335446 27 C 6.080716 9.165343 10.091709 8.702263 9.672435 28 C 6.768577 9.488110 9.982064 9.169492 10.147713 29 C 6.299528 8.782444 8.796600 8.416843 9.385619 30 C 4.984011 7.642051 7.586363 7.033257 8.001466 31 C 8.198321 10.746133 11.237619 10.595653 11.573776 32 H 7.349765 6.895408 5.482550 4.583093 3.631661 33 H 7.407203 7.256979 2.729031 4.921766 4.570602 34 H 3.018219 2.587543 4.477515 2.442040 2.841389 35 H 6.293296 2.667599 4.490994 6.025423 6.378044 36 H 3.734815 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680517 8.106832 5.281977 6.153437 38 H 4.432862 8.064105 9.387685 7.233583 8.164925 39 H 6.777194 9.909947 11.104496 9.497170 10.454781 40 H 7.123241 9.273892 8.937764 9.029043 9.979990 41 H 4.917423 7.245350 6.664606 6.578780 7.519675 42 H 5.271270 6.495194 2.225567 3.351894 3.511740 43 H 4.669698 6.972016 3.800553 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631428 6.149758 0.000000 10 N 15.703771 14.236833 13.663454 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320801 2.198008 1.339970 7.203579 14.605106 13 C 3.609055 2.433165 1.453565 4.889105 12.317383 14 C 4.483904 2.892179 2.443018 3.775251 11.368148 15 C 4.971080 3.803244 3.318039 3.608697 10.979054 16 C 5.595712 4.301715 4.237494 4.032446 11.141386 17 C 6.188689 5.257711 5.168530 4.840272 11.398737 18 C 6.461155 5.924860 5.537843 5.119924 11.272422 19 C 5.709981 5.415871 4.763860 5.067914 11.465397 20 C 4.812843 4.326412 3.558924 4.528935 11.473753 21 C 5.797500 4.356955 3.771496 2.408887 9.944689 22 C 7.093210 5.403194 5.045437 1.298976 8.870312 23 C 9.187373 7.245965 7.168665 2.302879 7.767257 24 C 9.312580 7.570015 7.251465 1.377567 6.860779 25 C 10.644333 8.983055 8.578329 2.458342 5.386331 26 C 11.819913 10.043772 9.750485 3.742930 4.826511 27 C 13.055270 11.343750 10.981960 4.878183 3.505835 28 C 13.237171 11.694029 11.181557 5.072068 2.591268 29 C 12.207187 10.805680 10.183606 4.219299 3.506762 30 C 10.879734 9.433894 8.845303 2.835123 4.828024 31 C 14.596668 13.098707 12.549407 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592950 16.201318 33 H 2.148521 3.227035 2.129287 7.348258 14.523175 34 H 5.900860 4.283892 4.497031 4.116750 11.224253 35 H 7.498420 7.007421 6.620404 5.564419 11.036577 36 H 6.053455 4.900909 4.048601 2.563370 9.699523 37 H 10.039789 8.015499 8.055066 3.345831 7.735469 38 H 11.858809 9.958859 9.807662 4.102789 5.627077 39 H 13.963051 12.181272 11.888672 5.843227 3.487547 40 H 12.527346 11.279535 10.552015 4.848000 3.489235 41 H 10.105105 8.806825 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952995 12.119035 43 H 4.151258 2.777278 2.083055 5.069447 12.363600 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612256 1.516181 0.000000 15 C 4.728997 4.147450 2.693470 1.564602 0.000000 16 C 5.128742 5.061702 3.899323 2.590035 1.480202 17 C 5.859849 5.751937 4.987316 3.820590 2.451459 18 C 6.429689 5.890156 5.302981 4.367072 2.817369 19 C 5.896780 4.974750 4.499926 3.878084 2.432918 20 C 4.954907 3.927220 3.173986 2.670632 1.470328 21 C 5.504807 4.803842 2.594547 1.468690 1.579009 22 C 6.625061 6.179172 3.870355 2.617946 2.687742 23 C 8.502063 8.398435 6.064358 4.790260 4.901979 24 C 8.810226 8.384718 6.022279 4.833920 4.744005 25 C 10.213155 9.657220 7.297456 6.185317 5.977512 26 C 11.293662 10.883729 8.494769 7.339730 7.187794 27 C 12.586671 12.074057 9.691806 8.585294 8.361800 28 C 12.905840 12.177932 9.853829 8.844151 8.514019 29 C 11.980777 11.102964 8.849886 7.920184 7.527313 30 C 10.616613 9.799973 7.524115 6.552369 6.201300 31 C 14.302705 13.513421 11.209883 10.236608 9.869982 32 H 1.080558 3.136397 4.464448 4.894000 5.510620 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197123 5.480926 4.174465 2.767139 2.219658 35 H 7.490150 6.939142 6.342648 5.371268 3.809837 36 H 5.979201 4.909075 2.751990 2.176830 2.208760 37 H 9.266450 9.315649 7.002667 5.729707 5.880973 38 H 11.218087 11.004237 8.614095 7.404878 7.356884 39 H 13.434296 13.015122 10.615788 9.482712 9.295031 40 H 12.411970 11.377157 9.218700 8.392536 7.928397 41 H 9.945471 8.984399 6.793455 5.917831 5.503887 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074939 3.652115 2.647954 22 C 3.120765 4.175544 4.701417 4.624032 3.882095 23 C 4.785562 5.663645 6.406489 6.685823 6.159126 24 C 4.868175 5.629294 6.071524 6.229798 5.779770 25 C 6.116056 6.703843 6.959567 7.137230 6.835649 26 C 7.166929 7.728111 8.093896 8.394749 8.127374 27 C 8.372638 8.832769 9.065656 9.361689 9.184380 28 C 8.669447 9.043907 9.054476 9.244663 9.139911 29 C 7.830784 8.192872 8.061823 8.124734 8.018838 30 C 6.527858 6.990465 6.956092 6.995221 6.788731 31 C 10.029774 10.332871 10.260046 10.452323 10.416211 32 H 5.678991 6.343382 7.039258 6.656106 5.813243 33 H 5.513169 6.108106 5.996189 4.905783 3.913861 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478788 4.393326 4.393464 3.716285 2.719979 37 H 5.619811 6.447352 7.277643 7.658504 7.171680 38 H 7.203203 7.825959 8.373803 8.753993 8.435842 39 H 9.221512 9.674622 9.978341 10.340756 10.172231 40 H 8.333628 8.617202 8.309246 8.278395 8.238853 41 H 5.998318 6.449423 6.271926 6.162923 5.940950 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344902 9.049780 9.480736 10.914477 33 H 5.013459 6.460470 8.788294 8.611400 9.788182 34 H 2.957260 3.082349 4.330647 4.711508 6.048862 35 H 4.911957 5.352007 6.820723 6.401358 7.109072 36 H 1.084771 2.124515 4.474396 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206921 7.349710 43 H 3.055405 4.069634 6.033441 6.079948 7.350404 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928502 13.250635 13.647952 12.780761 11.405862 33 H 11.075543 12.195838 12.177290 11.026020 9.778393 34 H 6.957564 8.235226 8.702340 8.003064 6.681392 35 H 8.179936 9.038543 8.959022 7.997433 7.017661 36 H 6.266680 7.325063 7.300053 6.200672 4.911988 37 H 2.912611 4.248313 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629505 9.736900 9.744157 8.637495 7.372429 43 H 8.475203 9.679292 9.902785 8.966619 7.654531 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464203 4.165480 0.000000 34 H 10.093440 5.613453 6.080080 0.000000 35 H 10.079127 8.068080 6.990102 4.187498 0.000000 36 H 8.614019 6.907121 4.888417 3.966270 5.163310 37 H 6.629584 9.734659 9.760877 5.038972 7.636608 38 H 4.579474 11.774138 11.296481 6.834175 8.512012 39 H 2.673054 14.055450 13.177914 9.004528 9.927003 40 H 2.673625 13.260592 11.199737 8.624888 8.188817 41 H 4.594424 10.786819 8.888484 6.298099 6.382704 42 H 11.046228 5.198020 2.576386 4.787132 6.238434 43 H 11.257227 4.795942 3.547662 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328810 4.695335 2.451466 0.000000 40 H 6.509390 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880027 10.713763 8.883991 43 H 3.190407 6.906009 8.539501 10.563572 9.380921 41 42 43 41 H 0.000000 42 H 6.534150 0.000000 43 H 6.999178 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196592 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0131195607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000022 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1292. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2258 208. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000994 0.000000148 -0.000000454 2 9 0.000000611 0.000001997 -0.000000412 3 9 0.000001331 -0.000000237 0.000000621 4 8 -0.000000595 -0.000000080 -0.000000101 5 1 -0.000000490 -0.000000035 -0.000000229 6 7 0.000000702 -0.000000372 0.000000460 7 7 -0.000000023 -0.000000304 0.000000100 8 7 0.000000331 -0.000000610 0.000000311 9 7 -0.000000328 -0.000000190 -0.000000104 10 7 -0.000000510 -0.000000295 -0.000000145 11 6 0.000000225 -0.000000124 0.000000111 12 6 0.000000906 -0.000000680 0.000000567 13 6 0.000000290 -0.000000827 0.000000362 14 6 0.000000057 -0.000000325 0.000000048 15 6 0.000000511 0.000000322 0.000000082 16 6 0.000000345 0.000000837 -0.000000172 17 6 0.000000666 0.000001443 -0.000000166 18 6 0.000001343 0.000001200 0.000000096 19 6 0.000001679 0.000000696 0.000000367 20 6 0.000001138 0.000000297 0.000000305 21 6 0.000000073 -0.000000299 0.000000156 22 6 -0.000000345 -0.000000105 -0.000000047 23 6 -0.000001215 0.000000102 -0.000000458 24 6 -0.000000708 -0.000000048 -0.000000296 25 6 -0.000000689 -0.000000129 -0.000000211 26 6 -0.000001173 0.000000042 -0.000000418 27 6 -0.000001144 -0.000000089 -0.000000518 28 6 -0.000000569 -0.000000191 -0.000000215 29 6 -0.000000053 -0.000000362 0.000000003 30 6 -0.000000121 -0.000000230 0.000000077 31 6 -0.000000536 -0.000000235 0.000000033 32 1 0.000000006 0.000000098 -0.000000022 33 1 0.000001235 -0.000000888 0.000000751 34 1 -0.000000169 0.000000952 -0.000000356 35 1 0.000001569 0.000001644 0.000000072 36 1 0.000000417 -0.000000617 0.000000347 37 1 -0.000001638 0.000000282 -0.000000725 38 1 -0.000001589 0.000000203 -0.000000674 39 1 -0.000001521 0.000000107 -0.000000608 40 1 0.000000327 -0.000000486 0.000000300 41 1 0.000000238 -0.000000418 0.000000251 42 1 0.000000608 -0.000001022 0.000000568 43 1 -0.000000202 -0.000001173 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000061 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 75 DE= -1.36D-12 DEPred=-1.14D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00163 0.00304 0.00332 0.00910 Eigenvalues --- 0.01225 0.01487 0.01545 0.01630 0.01827 Eigenvalues --- 0.01876 0.01971 0.01999 0.02041 0.02116 Eigenvalues --- 0.02131 0.02166 0.02175 0.02188 0.02215 Eigenvalues --- 0.02232 0.02242 0.02248 0.02309 0.02438 Eigenvalues --- 0.02474 0.02556 0.02583 0.02606 0.02866 Eigenvalues --- 0.03002 0.03846 0.03953 0.05343 0.05666 Eigenvalues --- 0.05756 0.05932 0.06648 0.06717 0.07489 Eigenvalues --- 0.08056 0.08474 0.09211 0.10447 0.12494 Eigenvalues --- 0.12943 0.14394 0.15505 0.15821 0.15868 Eigenvalues --- 0.15967 0.16001 0.16002 0.16017 0.16083 Eigenvalues --- 0.16438 0.17543 0.19218 0.20432 0.21175 Eigenvalues --- 0.21964 0.22355 0.22838 0.22968 0.23908 Eigenvalues --- 0.24042 0.24155 0.24349 0.24673 0.24992 Eigenvalues --- 0.25352 0.25852 0.26035 0.26514 0.27955 Eigenvalues --- 0.29173 0.29873 0.30380 0.31837 0.32346 Eigenvalues --- 0.33240 0.34259 0.34414 0.34952 0.34973 Eigenvalues --- 0.35228 0.35315 0.35354 0.35427 0.35469 Eigenvalues --- 0.35494 0.35620 0.35651 0.35781 0.35841 Eigenvalues --- 0.36003 0.36252 0.36813 0.40499 0.42112 Eigenvalues --- 0.42755 0.43028 0.44618 0.46057 0.46320 Eigenvalues --- 0.46918 0.47570 0.48370 0.48552 0.49642 Eigenvalues --- 0.51141 0.51405 0.51895 0.52855 0.53332 Eigenvalues --- 0.54305 0.56188 0.56856 0.58838 0.60606 Eigenvalues --- 0.64856 0.67580 1.35697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.94235263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58453 0.41547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 -0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 0.00000 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2.13706 0.00000 -0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 -0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 -0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 -0.00000 -0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 -0.00000 0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 -0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 -0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 -0.00000 0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 -0.00000 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3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73867 0.00000 0.00000 0.00001 0.00001 1.73868 D7 2.95992 -0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 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3.05222 D55 -2.50199 -0.00000 -0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 -0.00000 0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 -0.00000 0.00000 -0.00000 -2.06715 D59 -0.20897 0.00000 -0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 -0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75476 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10106 0.00000 0.00001 0.00003 0.00004 -0.10102 D76 3.01424 0.00000 0.00001 0.00003 0.00004 3.01428 D77 1.23575 0.00000 0.00000 0.00003 0.00004 1.23579 D78 -1.93213 0.00000 0.00001 0.00003 0.00004 -1.93210 D79 -2.69643 0.00000 0.00000 0.00003 0.00004 -2.69639 D80 0.41887 0.00000 0.00000 0.00003 0.00003 0.41890 D81 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00001 -3.13554 D83 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D85 -3.13151 -0.00000 -0.00001 0.00002 0.00001 -3.13149 D86 0.01010 -0.00000 -0.00001 0.00002 0.00002 0.01012 D87 0.01004 -0.00000 -0.00001 0.00002 0.00002 0.01006 D88 -3.13153 -0.00000 -0.00001 0.00003 0.00002 -3.13151 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D91 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 0.00000 0.00000 -3.14035 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.319976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714869 5.283712 7.309074 2 9 0 -1.130379 7.886342 3.768983 3 9 0 3.826274 9.716507 3.933262 4 8 0 3.137643 5.680847 4.877195 5 1 0 3.380815 5.430045 3.960003 6 7 0 5.335931 7.391608 0.973707 7 7 0 4.510242 5.992794 2.527532 8 7 0 5.002896 7.110381 3.114370 9 7 0 2.012588 7.549077 8.470224 10 7 0 -0.431870 9.366604 15.445760 11 6 0 4.730220 6.212082 1.245455 12 6 0 5.485285 7.930071 2.170479 13 6 0 4.930815 7.266209 4.557760 14 6 0 3.525330 6.992668 5.056348 15 6 0 2.377734 8.046683 4.914716 16 6 0 1.040005 7.523737 4.556941 17 6 0 0.084630 8.353376 4.104000 18 6 0 0.277557 9.784808 4.203558 19 6 0 1.553440 10.216499 4.185651 20 6 0 2.587034 9.398808 4.376372 21 6 0 3.030368 7.621047 6.288096 22 6 0 2.280766 6.932589 7.358757 23 6 0 1.075212 5.487412 8.887496 24 6 0 1.326196 6.745615 9.353970 25 6 0 0.940863 7.293133 10.667802 26 6 0 0.253403 6.519212 11.609360 27 6 0 -0.101823 7.047225 12.837613 28 6 0 0.228685 8.370375 13.146659 29 6 0 0.915441 9.153490 12.215170 30 6 0 1.265618 8.614964 10.988925 31 6 0 -0.136912 8.921827 14.418750 32 1 0 4.443802 5.496623 0.488033 33 1 0 5.924452 8.890464 2.396105 34 1 0 0.834943 6.468754 4.676363 35 1 0 -0.580554 10.403768 4.459153 36 1 0 3.635198 8.426698 6.690384 37 1 0 0.561193 4.674019 9.376911 38 1 0 -0.009876 5.491665 11.387342 39 1 0 -0.634180 6.439743 13.560146 40 1 0 1.171384 10.179021 12.455056 41 1 0 1.797435 9.215149 10.261708 42 1 0 5.269831 8.266240 4.808486 43 1 0 5.592498 6.534106 5.027324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234631 0.000000 3 F 5.958507 5.286293 0.000000 4 O 2.845354 4.930350 4.201401 0.000000 5 H 3.743403 5.140112 4.309629 0.981466 0.000000 6 N 7.595538 7.061975 4.055021 4.795455 4.072858 7 N 5.583910 6.078102 4.038555 2.739024 1.908995 8 N 5.634127 6.216727 2.974377 2.937735 2.483902 9 N 2.562965 5.665126 5.345206 4.203082 5.167634 10 N 9.353297 11.790938 12.279732 11.748225 12.726181 11 C 6.835326 6.596814 4.508039 4.001006 3.130694 12 C 6.901044 6.806184 3.008501 4.230454 3.725764 13 C 4.673579 6.143680 2.759342 2.414721 2.476148 14 C 3.357541 4.912391 2.961618 1.379591 1.914327 15 C 3.715690 3.693950 2.418642 2.485166 2.960480 16 C 3.612117 2.337290 3.600071 2.810497 3.196760 17 C 4.727898 1.344100 3.985871 4.130513 4.408110 18 C 5.654198 2.403188 3.559650 5.047412 5.352895 19 C 5.840738 3.578565 2.340826 4.853872 5.128387 20 C 5.127907 4.059019 1.353881 3.791732 4.068726 21 C 2.869855 4.871153 3.251101 2.401358 3.216103 22 C 1.743991 5.043018 4.676837 2.908478 3.875471 23 C 1.715246 6.067839 7.070927 4.513707 5.440522 24 C 2.543586 6.207100 6.667883 4.945360 5.920056 25 C 3.989726 7.227423 7.717018 6.399722 7.376926 26 C 4.706888 8.078082 9.050446 7.371820 8.335445 27 C 6.080715 9.165266 10.091703 8.702263 9.672435 28 C 6.768577 9.488001 9.982053 9.169495 10.147715 29 C 6.299528 8.782319 8.796586 8.416847 9.385622 30 C 4.984011 7.641940 7.586351 7.033261 8.001469 31 C 8.198321 10.746011 11.237607 10.595656 11.573778 32 H 7.349762 6.895424 5.482551 4.583092 3.631659 33 H 7.407194 7.256976 2.729021 4.921763 4.570598 34 H 3.018238 2.587544 4.477517 2.442040 2.841400 35 H 6.293329 2.667597 4.490993 6.025424 6.378050 36 H 3.734810 5.615807 3.049891 3.327899 4.061972 37 H 2.445127 6.680516 8.106834 5.281974 6.153433 38 H 4.432861 8.064080 9.387685 7.233580 8.164922 39 H 6.777193 9.909881 11.104491 9.497169 10.454780 40 H 7.123241 9.273745 8.937747 9.029049 9.979994 41 H 4.917424 7.245226 6.664591 6.578786 7.519680 42 H 5.271258 6.495196 2.225567 3.351894 3.511738 43 H 4.669676 6.972018 3.800552 2.603248 2.692520 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631431 6.149762 0.000000 10 N 15.703772 14.236842 13.663470 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435247 12 C 1.320801 2.198008 1.339970 7.203581 14.605117 13 C 3.609055 2.433165 1.453565 4.889115 12.317411 14 C 4.483903 2.892180 2.443018 3.775253 11.368153 15 C 4.971077 3.803248 3.318039 3.608682 10.979024 16 C 5.595713 4.301724 4.237497 4.032412 11.141318 17 C 6.188691 5.257721 5.168534 4.840231 11.398637 18 C 6.461153 5.924866 5.537843 5.119888 11.272324 19 C 5.709977 5.415876 4.763859 5.067891 11.465332 20 C 4.812839 4.326415 3.558924 4.528920 11.473716 21 C 5.797499 4.356956 3.771496 2.408888 9.944691 22 C 7.093208 5.403194 5.045436 1.298976 8.870313 23 C 9.187368 7.245962 7.168662 2.302879 7.767256 24 C 9.312577 7.570016 7.251468 1.377567 6.860779 25 C 10.644332 8.983058 8.578336 2.458343 5.386331 26 C 11.819910 10.043773 9.750488 3.742930 4.826512 27 C 13.055269 11.343753 10.981967 4.878183 3.505835 28 C 13.237172 11.694036 11.181570 5.072068 2.591268 29 C 12.207189 10.805689 10.183622 4.219300 3.506761 30 C 10.879735 9.433902 8.845317 2.835124 4.828024 31 C 14.596670 13.098715 12.549421 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201313 33 H 2.148521 3.227035 2.129287 7.348260 14.523190 34 H 5.900866 4.283904 4.497037 4.116714 11.224182 35 H 7.498416 7.007428 6.620404 5.564381 11.036455 36 H 6.053453 4.900910 4.048600 2.563380 9.699540 37 H 10.039784 8.015494 8.055061 3.345832 7.735468 38 H 11.858804 9.958856 9.807660 4.102789 5.627077 39 H 13.963049 12.181273 11.888676 5.843227 3.487548 40 H 12.527350 11.279547 10.552036 4.848001 3.489234 41 H 10.105109 8.806836 8.111071 2.455911 5.645098 42 H 3.933813 3.308818 2.068162 4.953007 12.119067 43 H 4.151259 2.777275 2.083055 5.069466 12.363651 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612255 1.516181 0.000000 15 C 4.728998 4.147446 2.693470 1.564603 0.000000 16 C 5.128749 5.061702 3.899324 2.590035 1.480201 17 C 5.859857 5.751936 4.987318 3.820590 2.451458 18 C 6.429692 5.890152 5.302981 4.367072 2.817368 19 C 5.896782 4.974744 4.499926 3.878085 2.432919 20 C 4.954908 3.927214 3.173987 2.670632 1.470327 21 C 5.504807 4.803840 2.594546 1.468690 1.579009 22 C 6.625060 6.179170 3.870355 2.617945 2.687740 23 C 8.502059 8.398430 6.064355 4.790258 4.901980 24 C 8.810224 8.384718 6.022286 4.833920 4.743995 25 C 10.213154 9.657223 7.297470 6.185319 5.977494 26 C 11.293659 10.883730 8.494778 7.339730 7.187782 27 C 12.586669 12.074060 9.691820 8.585296 8.361783 28 C 12.905840 12.177940 9.853852 8.844155 8.513993 29 C 11.980779 11.102975 8.849915 7.920190 7.527281 30 C 10.616615 9.799982 7.524141 6.552374 6.201270 31 C 14.302706 13.513431 11.209909 10.236613 9.869954 32 H 1.080558 3.136397 4.464448 4.894000 5.510623 33 H 3.150224 1.079874 2.880672 4.053925 4.431092 34 H 5.197133 5.480929 4.174467 2.767139 2.219657 35 H 7.490154 6.939136 6.342648 5.371268 3.809837 36 H 5.979201 4.909073 2.751989 2.176829 2.208760 37 H 9.266445 9.315644 7.002662 5.729704 5.880976 38 H 11.218083 11.004234 8.614095 7.404875 7.356880 39 H 13.434293 13.015124 10.615799 9.482713 9.295017 40 H 12.411973 11.377172 9.218736 8.392544 7.928359 41 H 9.945474 8.984411 6.793487 5.917839 5.503852 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892269 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639680 3.739513 4.074939 3.652118 2.647956 22 C 3.120756 4.175535 4.701412 4.624032 3.882094 23 C 4.785558 5.663642 6.406491 6.685829 6.159128 24 C 4.868148 5.629260 6.071497 6.229783 5.779760 25 C 6.116014 6.703786 6.959516 7.137199 6.835630 26 C 7.166898 7.728070 8.093861 8.394729 8.127362 27 C 8.372596 8.832712 9.065604 9.361658 9.184361 28 C 8.669388 9.043823 9.054394 9.244610 9.139881 29 C 7.830715 8.192772 8.061723 8.124667 8.018800 30 C 6.527794 6.990375 6.956004 6.995162 6.788697 31 C 10.029709 10.332777 10.259954 10.452262 10.416177 32 H 5.678999 6.343393 7.039265 6.656110 5.813245 33 H 5.513164 6.108100 5.996179 4.905771 3.913851 34 H 1.081342 2.107693 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478785 4.393323 4.393463 3.716287 2.719981 37 H 5.619811 6.447355 7.277650 7.658513 7.171685 38 H 7.203190 7.825944 8.373794 8.753991 8.435841 39 H 9.221477 9.674574 9.978299 10.340731 10.172217 40 H 8.333548 8.617085 8.309124 8.278311 8.238806 41 H 5.998245 6.449320 6.271819 6.162849 5.940907 42 H 4.301861 5.233564 5.253073 4.242994 2.943948 43 H 4.682502 5.873575 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476999 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228930 32 H 6.336537 7.344901 9.049776 9.480732 10.914473 33 H 5.013455 6.460468 8.788290 8.611401 9.788187 34 H 2.957254 3.082334 4.330635 4.711474 6.048815 35 H 4.911958 5.352003 6.820728 6.401328 7.109014 36 H 1.084771 2.124517 4.474397 3.905410 4.936018 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307112 4.853123 2.725191 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650650 3.402159 40 H 6.930401 6.143477 5.894738 4.629144 3.402318 41 H 4.455433 3.724354 4.038079 2.672948 2.143076 42 H 2.760563 4.149339 6.477270 6.206930 7.349727 43 H 3.055404 4.069636 6.033437 6.079962 7.350430 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647948 12.780757 11.405859 33 H 11.075545 12.195844 12.177301 11.026034 9.778404 34 H 6.957527 8.235178 8.702277 8.002993 6.681327 35 H 8.179897 9.038481 8.958924 7.997312 7.017555 36 H 6.266687 7.325073 7.300068 6.200691 4.912007 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736916 9.744184 8.637528 7.372459 43 H 8.475220 9.679318 9.902826 8.966670 7.654577 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464216 4.165480 0.000000 34 H 10.093373 5.613467 6.080079 0.000000 35 H 10.079015 8.068087 6.990091 4.187498 0.000000 36 H 8.614036 6.907122 4.888414 3.966264 5.163309 37 H 6.629583 9.734654 9.760872 5.038965 7.636619 38 H 4.579474 11.774133 11.296479 6.834154 8.512004 39 H 2.673054 14.055444 13.177917 9.004486 9.926955 40 H 2.673625 13.260589 11.199756 8.624809 8.188666 41 H 4.594424 10.786817 8.888499 6.298028 6.382577 42 H 11.046259 5.198020 2.576387 4.787133 6.238434 43 H 11.257274 4.795940 3.547666 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328818 4.695333 2.451466 0.000000 40 H 6.509414 6.336589 4.950424 4.296916 0.000000 41 H 4.093090 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479694 8.880029 10.713775 8.884032 43 H 3.190407 6.906002 8.539502 10.563592 9.380984 41 42 43 41 H 0.000000 42 H 6.534186 0.000000 43 H 6.999234 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196610 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142723142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000016 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1678 174. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001099 0.000000087 -0.000000495 2 9 0.000000662 0.000002015 -0.000000422 3 9 0.000001431 -0.000000197 0.000000576 4 8 -0.000000421 -0.000000150 -0.000000092 5 1 -0.000000574 -0.000000058 -0.000000281 6 7 0.000000791 -0.000000418 0.000000516 7 7 -0.000000046 -0.000000257 0.000000082 8 7 0.000000365 -0.000000671 0.000000418 9 7 -0.000000223 -0.000000202 0.000000122 10 7 -0.000000417 -0.000000414 -0.000000252 11 6 0.000000244 -0.000000093 0.000000073 12 6 0.000000855 -0.000000647 0.000000433 13 6 0.000000191 -0.000000817 0.000000315 14 6 -0.000000009 -0.000000147 0.000000100 15 6 0.000000484 0.000000070 0.000000339 16 6 0.000000286 0.000000888 -0.000000225 17 6 0.000000711 0.000001212 -0.000000215 18 6 0.000001460 0.000001612 0.000000040 19 6 0.000001436 0.000000432 0.000000445 20 6 0.000001149 0.000000444 0.000000328 21 6 0.000000127 -0.000000181 -0.000000067 22 6 -0.000000480 -0.000000207 -0.000000067 23 6 -0.000001238 0.000000213 -0.000000544 24 6 -0.000000720 -0.000000027 -0.000000268 25 6 -0.000000679 -0.000000097 -0.000000261 26 6 -0.000001145 0.000000095 -0.000000525 27 6 -0.000001134 -0.000000067 -0.000000438 28 6 -0.000000578 -0.000000208 -0.000000128 29 6 -0.000000080 -0.000000336 0.000000055 30 6 -0.000000155 -0.000000388 -0.000000006 31 6 -0.000000597 -0.000000095 0.000000131 32 1 0.000000023 0.000000047 -0.000000009 33 1 0.000001244 -0.000000886 0.000000790 34 1 -0.000000171 0.000000968 -0.000000390 35 1 0.000001592 0.000001562 0.000000064 36 1 0.000000417 -0.000000599 0.000000409 37 1 -0.000001625 0.000000310 -0.000000723 38 1 -0.000001569 0.000000196 -0.000000681 39 1 -0.000001494 0.000000126 -0.000000580 40 1 0.000000331 -0.000000500 0.000000330 41 1 0.000000234 -0.000000422 0.000000207 42 1 0.000000591 -0.000000986 0.000000570 43 1 -0.000000168 -0.000001208 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000049 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 76 DE= 8.64D-12 DEPred=-1.32D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00224 0.00289 0.00322 0.00875 Eigenvalues --- 0.01212 0.01485 0.01553 0.01613 0.01828 Eigenvalues --- 0.01876 0.01971 0.02000 0.02031 0.02116 Eigenvalues --- 0.02128 0.02158 0.02174 0.02185 0.02214 Eigenvalues --- 0.02231 0.02240 0.02250 0.02309 0.02434 Eigenvalues --- 0.02480 0.02554 0.02587 0.02608 0.02868 Eigenvalues --- 0.02958 0.03780 0.04027 0.05326 0.05664 Eigenvalues --- 0.05753 0.05911 0.06607 0.06720 0.07485 Eigenvalues --- 0.07978 0.08396 0.09182 0.10250 0.12607 Eigenvalues --- 0.13000 0.14072 0.15591 0.15788 0.15875 Eigenvalues --- 0.15957 0.16000 0.16001 0.16018 0.16086 Eigenvalues --- 0.16470 0.17476 0.19217 0.20413 0.21124 Eigenvalues --- 0.21958 0.22256 0.22838 0.22949 0.23991 Eigenvalues --- 0.24038 0.24235 0.24409 0.24685 0.24990 Eigenvalues --- 0.25330 0.25839 0.26287 0.26452 0.27941 Eigenvalues --- 0.29159 0.29840 0.30709 0.31758 0.32317 Eigenvalues --- 0.33214 0.34191 0.34398 0.34854 0.34974 Eigenvalues --- 0.35148 0.35321 0.35358 0.35423 0.35470 Eigenvalues --- 0.35493 0.35633 0.35657 0.35782 0.35839 Eigenvalues --- 0.36001 0.36243 0.36851 0.40498 0.42283 Eigenvalues --- 0.42755 0.43122 0.43473 0.46052 0.46362 Eigenvalues --- 0.46930 0.47880 0.48395 0.48566 0.49597 Eigenvalues --- 0.51269 0.51448 0.51923 0.52853 0.53154 Eigenvalues --- 0.54243 0.56136 0.56632 0.58800 0.60552 Eigenvalues --- 0.64838 0.67600 1.29209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.92459867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90651 0.09349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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2.12062 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81197 -0.00000 -0.00000 -0.00001 -0.00001 -0.81198 D6 1.73868 -0.00000 -0.00000 -0.00001 -0.00001 1.73867 D7 2.95992 -0.00000 -0.00000 -0.00001 -0.00001 2.95991 D8 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 -0.00000 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D55 -2.50200 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.20896 -0.00000 -0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68276 0.00000 -0.00000 -0.00000 -0.00000 2.68276 D73 2.75476 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0.00126 D91 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.506719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714829 5.283727 7.309063 2 9 0 -1.130376 7.886292 3.768925 3 9 0 3.826252 9.716513 3.933258 4 8 0 3.137653 5.680849 4.877205 5 1 0 3.380827 5.430048 3.960013 6 7 0 5.335955 7.391617 0.973724 7 7 0 4.510257 5.992806 2.527547 8 7 0 5.002904 7.110395 3.114385 9 7 0 2.012576 7.549083 8.470226 10 7 0 -0.431807 9.366590 15.445792 11 6 0 4.730244 6.212091 1.245471 12 6 0 5.485299 7.930084 2.170496 13 6 0 4.930811 7.266228 4.557774 14 6 0 3.525325 6.992676 5.056352 15 6 0 2.377720 8.046679 4.914706 16 6 0 1.040000 7.523716 4.556916 17 6 0 0.084623 8.353342 4.103956 18 6 0 0.277533 9.784777 4.203510 19 6 0 1.553410 10.216480 4.185617 20 6 0 2.587011 9.398803 4.376356 21 6 0 3.030346 7.621056 6.288093 22 6 0 2.280743 6.932598 7.358753 23 6 0 1.075180 5.487426 8.887488 24 6 0 1.326179 6.745623 9.353969 25 6 0 0.940860 7.293136 10.667807 26 6 0 0.253362 6.519230 11.609349 27 6 0 -0.101847 7.047239 12.837609 28 6 0 0.228716 8.370370 13.146678 29 6 0 0.915509 9.153471 12.215204 30 6 0 1.265669 8.614949 10.988952 31 6 0 -0.136863 8.921817 14.418776 32 1 0 4.443833 5.496629 0.488048 33 1 0 5.924462 8.890478 2.396124 34 1 0 0.834948 6.468732 4.676340 35 1 0 -0.580590 10.403728 4.459090 36 1 0 3.635165 8.426715 6.690382 37 1 0 0.561157 4.674034 9.376903 38 1 0 -0.009961 5.491699 11.387313 39 1 0 -0.634234 6.439769 13.560130 40 1 0 1.171494 10.178987 12.455107 41 1 0 1.797515 9.215122 10.261747 42 1 0 5.269815 8.266262 4.808499 43 1 0 5.592497 6.534132 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845360 4.930348 4.201402 0.000000 5 H 3.743407 5.140098 4.309629 0.981466 0.000000 6 N 7.595543 7.061961 4.055019 4.795458 4.072861 7 N 5.583915 6.078079 4.038549 2.739023 1.908996 8 N 5.634135 6.216716 2.974375 2.937736 2.483905 9 N 2.562965 5.665165 5.345208 4.203082 5.167634 10 N 9.353298 11.791035 12.279738 11.748224 12.726181 11 C 6.835331 6.596790 4.508034 4.001007 3.130696 12 C 6.901052 6.806177 3.008503 4.230456 3.725768 13 C 4.673590 6.143676 2.759341 2.414721 2.476151 14 C 3.357545 4.912389 2.961619 1.379591 1.914327 15 C 3.715680 3.693951 2.418643 2.485167 2.960476 16 C 3.612099 2.337290 3.600071 2.810497 3.196750 17 C 4.727877 1.344100 3.985871 4.130512 4.408099 18 C 5.654179 2.403189 3.559650 5.047413 5.352886 19 C 5.840722 3.578564 2.340825 4.853871 5.128380 20 C 5.127897 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871156 3.251100 2.401359 3.216102 22 C 1.743991 5.043028 4.676836 2.908480 3.875472 23 C 1.715246 6.067843 7.070925 4.513711 5.440525 24 C 2.543586 6.207133 6.667883 4.945362 5.920058 25 C 3.989726 7.227477 7.717020 6.399722 7.376926 26 C 4.706889 8.078108 9.050443 7.371824 8.335448 27 C 6.080716 9.165310 10.091702 8.702265 9.672437 28 C 6.768578 9.488083 9.982057 9.169494 10.147715 29 C 6.299528 8.782427 8.796594 8.416844 9.385620 30 C 4.984011 7.642039 7.586359 7.033258 8.001467 31 C 8.198322 10.746102 11.237611 10.595655 11.573777 32 H 7.349764 6.895393 5.482545 4.583092 3.631660 33 H 7.407202 7.256977 2.729029 4.921766 4.570602 34 H 3.018221 2.587543 4.477517 2.442040 2.841389 35 H 6.293306 2.667598 4.490993 6.025424 6.378040 36 H 3.734814 5.615812 3.049889 3.327899 4.061972 37 H 2.445127 6.680516 8.106831 5.281978 6.153437 38 H 4.432863 8.064071 9.387679 7.233586 8.164927 39 H 6.777194 9.909908 11.104488 9.497173 10.454784 40 H 7.123241 9.273879 8.937759 9.029044 9.979990 41 H 4.917423 7.245348 6.664603 6.578780 7.519675 42 H 5.271268 6.495194 2.225566 3.351894 3.511740 43 H 4.669696 6.972015 3.800552 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631428 6.149759 0.000000 10 N 15.703769 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889109 12.317392 14 C 4.483903 2.892177 2.443018 3.775252 11.368149 15 C 4.971076 3.803240 3.318038 3.608692 10.979043 16 C 5.595708 4.301709 4.237492 4.032436 11.141366 17 C 6.188680 5.257702 5.168526 4.840263 11.398711 18 C 6.461143 5.924850 5.537837 5.119919 11.272398 19 C 5.709970 5.415862 4.763854 5.067910 11.465380 20 C 4.812836 4.326405 3.558921 4.528931 11.473741 21 C 5.797499 4.356953 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245966 7.168666 2.302879 7.767257 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458342 5.386331 26 C 11.819912 10.043774 9.750489 3.742930 4.826511 27 C 13.055269 11.343752 10.981965 4.878183 3.505835 28 C 13.237169 11.694030 11.181561 5.072068 2.591268 29 C 12.207184 10.805680 10.183608 4.219299 3.506762 30 C 10.879731 9.433894 8.845304 2.835123 4.828024 31 C 14.596666 13.098708 12.549411 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348259 14.523178 34 H 5.900860 4.283890 4.497032 4.116739 11.224231 35 H 7.498406 7.007411 6.620398 5.564415 11.036549 36 H 6.053453 4.900908 4.048600 2.563372 9.699527 37 H 10.039789 8.015499 8.055067 3.345831 7.735469 38 H 11.858808 9.958862 9.807667 4.102790 5.627077 39 H 13.963051 12.181275 11.888677 5.843227 3.487547 40 H 12.527343 11.279535 10.552016 4.847999 3.489235 41 H 10.105102 8.806823 8.111052 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119044 43 H 4.151258 2.777279 2.083056 5.069456 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728992 4.147448 2.693470 1.564603 0.000000 16 C 5.128736 5.061700 3.899322 2.590034 1.480202 17 C 5.859838 5.751932 4.987315 3.820589 2.451459 18 C 6.429675 5.890149 5.302980 4.367072 2.817369 19 C 5.896767 4.974743 4.499925 3.878084 2.432919 20 C 4.954899 3.927215 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179172 3.870356 2.617946 2.687741 23 C 8.502063 8.398435 6.064360 4.790260 4.901978 24 C 8.810225 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977505 26 C 11.293661 10.883731 8.494777 7.339731 7.187784 27 C 12.586670 12.074059 9.691815 8.585296 8.361790 28 C 12.905838 12.177934 9.853837 8.844153 8.514009 29 C 11.980775 11.102964 8.849891 7.920185 7.527305 30 C 10.616611 9.799973 7.524119 6.552370 6.201294 31 C 14.302703 13.513423 11.209891 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893998 5.510615 33 H 3.150225 1.079875 2.880670 4.053928 4.431099 34 H 5.197121 5.480927 4.174465 2.767138 2.219658 35 H 7.490135 6.939134 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176830 2.208760 37 H 9.266450 9.315649 7.002667 5.729707 5.880972 38 H 11.218087 11.004240 8.614104 7.404879 7.356873 39 H 13.434296 13.015125 10.615799 9.482714 9.295019 40 H 12.411967 11.377157 9.218704 8.392537 7.928391 41 H 9.945468 8.984398 6.793456 5.917831 5.503885 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739516 4.074942 3.652118 2.647955 22 C 3.120762 4.175543 4.701419 4.624034 3.882095 23 C 4.785559 5.663643 6.406491 6.685825 6.159125 24 C 4.868167 5.629286 6.071519 6.229795 5.779766 25 C 6.116043 6.703828 6.959556 7.137222 6.835642 26 C 7.166910 7.728089 8.093876 8.394735 8.127364 27 C 8.372618 8.832744 9.065634 9.361673 9.184368 28 C 8.669430 9.043885 9.054457 9.244649 9.139900 29 C 7.830771 8.192858 8.061812 8.124726 8.018831 30 C 6.527848 6.990455 6.956086 6.995217 6.788726 31 C 10.029755 10.332847 10.260024 10.452307 10.416200 32 H 5.678983 6.343368 7.039242 6.656092 5.813234 33 H 5.513169 6.108104 5.996184 4.905778 3.913859 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393468 3.716289 2.719981 37 H 5.619809 6.447352 7.277646 7.658506 7.171680 38 H 7.203182 7.825933 8.373780 8.753977 8.435831 39 H 9.221489 9.674592 9.978314 10.340736 10.172218 40 H 8.333618 8.617192 8.309238 8.278390 8.238847 41 H 5.998315 6.449422 6.271929 6.162926 5.940949 42 H 4.301861 5.233563 5.253074 4.242994 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336533 7.344900 9.049779 9.480733 10.914474 33 H 5.013458 6.460470 8.788294 8.611401 9.788183 34 H 2.957257 3.082343 4.330640 4.711496 6.048846 35 H 4.911961 5.352010 6.820726 6.401354 7.109061 36 H 1.084771 2.124515 4.474396 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038078 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206924 7.349715 43 H 3.055406 4.069638 6.033444 6.079956 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647948 12.780757 11.405859 33 H 11.075545 12.195841 12.177292 11.026020 9.778393 34 H 6.957543 8.235203 8.702320 8.003049 6.681380 35 H 8.179914 9.038517 8.959001 7.997422 7.017656 36 H 6.266683 7.325067 7.300056 6.200674 4.911990 37 H 2.912611 4.248314 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736908 9.744164 8.637500 7.372433 43 H 8.475219 9.679310 9.902801 8.966630 7.654540 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093419 5.613450 6.080082 0.000000 35 H 10.079102 8.068062 6.990097 4.187498 0.000000 36 H 8.614023 6.907119 4.888416 3.966268 5.163316 37 H 6.629584 9.734658 9.760877 5.038967 7.636613 38 H 4.579474 11.774136 11.296484 6.834151 8.511986 39 H 2.673054 14.055447 13.177917 9.004502 9.926972 40 H 2.673625 13.260588 11.199737 8.624876 8.188809 41 H 4.594425 10.786815 8.888482 6.298092 6.382710 42 H 11.046237 5.198020 2.576386 4.787132 6.238436 43 H 11.257245 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630416 2.244215 0.000000 39 H 8.328815 4.695335 2.451467 0.000000 40 H 6.509392 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788842 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880035 10.713772 8.883995 43 H 3.190409 6.906011 8.539519 10.563593 9.380931 41 42 43 41 H 0.000000 42 H 6.534150 0.000000 43 H 6.999182 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136327344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000010 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2295 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1756 1316. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001022 0.000000275 -0.000000462 2 9 0.000000574 0.000001968 -0.000000452 3 9 0.000001230 -0.000000280 0.000000665 4 8 -0.000000671 -0.000000067 0.000000037 5 1 -0.000000455 -0.000000037 -0.000000295 6 7 0.000000742 -0.000000434 0.000000442 7 7 -0.000000086 -0.000000371 0.000000098 8 7 0.000000306 -0.000000651 0.000000244 9 7 -0.000000233 -0.000000244 -0.000000197 10 7 -0.000000406 -0.000000401 -0.000000343 11 6 0.000000310 -0.000000060 0.000000173 12 6 0.000000868 -0.000000632 0.000000558 13 6 0.000000228 -0.000000877 0.000000445 14 6 0.000000090 -0.000000248 0.000000057 15 6 0.000000480 0.000000305 -0.000000058 16 6 0.000000306 0.000000838 -0.000000169 17 6 0.000000767 0.000001586 -0.000000139 18 6 0.000001261 0.000001015 0.000000075 19 6 0.000001585 0.000000779 0.000000368 20 6 0.000001370 0.000000272 0.000000337 21 6 0.000000056 -0.000000349 0.000000337 22 6 -0.000000265 -0.000000052 -0.000000142 23 6 -0.000001261 0.000000045 -0.000000416 24 6 -0.000000729 -0.000000062 -0.000000293 25 6 -0.000000722 -0.000000136 -0.000000191 26 6 -0.000001205 0.000000033 -0.000000330 27 6 -0.000001052 -0.000000084 -0.000000575 28 6 -0.000000538 -0.000000202 -0.000000238 29 6 -0.000000082 -0.000000428 -0.000000025 30 6 -0.000000139 -0.000000112 0.000000122 31 6 -0.000000620 -0.000000133 0.000000222 32 1 0.000000047 0.000000126 -0.000000015 33 1 0.000001241 -0.000000881 0.000000709 34 1 -0.000000153 0.000000948 -0.000000376 35 1 0.000001587 0.000001686 0.000000085 36 1 0.000000390 -0.000000631 0.000000300 37 1 -0.000001656 0.000000255 -0.000000718 38 1 -0.000001578 0.000000179 -0.000000668 39 1 -0.000001483 0.000000069 -0.000000593 40 1 0.000000308 -0.000000462 0.000000276 41 1 0.000000192 -0.000000391 0.000000246 42 1 0.000000631 -0.000001012 0.000000563 43 1 -0.000000212 -0.000001142 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000051 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 77 DE= -4.09D-11 DEPred=-1.51D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00077 0.00168 0.00251 0.00355 0.00836 Eigenvalues --- 0.01219 0.01455 0.01553 0.01606 0.01828 Eigenvalues --- 0.01881 0.01964 0.01998 0.02028 0.02114 Eigenvalues --- 0.02127 0.02158 0.02174 0.02185 0.02213 Eigenvalues --- 0.02231 0.02240 0.02248 0.02304 0.02437 Eigenvalues --- 0.02469 0.02550 0.02589 0.02610 0.02859 Eigenvalues --- 0.02993 0.03801 0.04408 0.05303 0.05668 Eigenvalues --- 0.05744 0.05899 0.06626 0.06722 0.07484 Eigenvalues --- 0.07952 0.08432 0.09201 0.10233 0.12507 Eigenvalues --- 0.13000 0.14433 0.15584 0.15840 0.15886 Eigenvalues --- 0.15960 0.16001 0.16001 0.16018 0.16088 Eigenvalues --- 0.16465 0.17517 0.19207 0.20415 0.21130 Eigenvalues --- 0.22016 0.22428 0.22871 0.22923 0.23978 Eigenvalues --- 0.24038 0.24259 0.24381 0.24675 0.24992 Eigenvalues --- 0.25350 0.25857 0.26280 0.26965 0.28061 Eigenvalues --- 0.29128 0.29880 0.30726 0.31851 0.32244 Eigenvalues --- 0.33250 0.34253 0.34426 0.34956 0.35056 Eigenvalues --- 0.35198 0.35307 0.35362 0.35434 0.35472 Eigenvalues --- 0.35501 0.35629 0.35702 0.35790 0.35849 Eigenvalues --- 0.36003 0.36263 0.36837 0.40538 0.42353 Eigenvalues --- 0.42760 0.43156 0.44028 0.46054 0.46336 Eigenvalues --- 0.46884 0.47837 0.48396 0.48904 0.49798 Eigenvalues --- 0.51054 0.51525 0.51921 0.52871 0.53533 Eigenvalues --- 0.54354 0.56171 0.56894 0.58778 0.60703 Eigenvalues --- 0.64856 0.67572 1.33382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.96543935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49214 0.50786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 0.00000 1.86995 A3 1.79667 -0.00000 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0.00000 0.00000 2.13706 A41 2.05547 -0.00000 -0.00000 0.00000 -0.00000 2.05547 A42 2.11704 0.00000 -0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 -0.00000 -0.00000 0.00000 -0.00000 2.18887 A45 2.02737 0.00000 -0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 -0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 -0.00000 0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 0.00000 1.93936 A49 1.98898 -0.00000 -0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 0.00000 2.09871 A52 1.93407 -0.00000 -0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 0.00000 2.07742 A57 2.21257 -0.00000 -0.00000 0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 -0.00000 0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 -0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00001 -0.00000 0.00000 -0.81198 D6 1.73867 0.00000 0.00000 -0.00000 0.00000 1.73867 D7 2.95991 -0.00000 0.00001 -0.00000 0.00000 2.95991 D8 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 -0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 -0.00000 0.00000 0.00000 -3.13008 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D37 2.85159 -0.00000 -0.00000 0.00000 -0.00000 2.85159 D38 1.54332 -0.00000 -0.00000 0.00000 -0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 -0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 0.00000 2.67043 D45 -2.35890 0.00000 -0.00000 0.00000 0.00000 -2.35889 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 -0.00000 0.00000 -0.00000 -2.86200 D48 0.29381 -0.00000 -0.00000 0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 -0.00000 0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 0.00000 -0.00000 2.30849 D52 -0.81888 0.00000 -0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 -0.00000 0.00000 0.04938 D54 3.05222 0.00000 0.00000 -0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 -0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 0.00000 1.21320 D58 -2.06716 0.00000 0.00000 -0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 -0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 -0.00000 0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 0.00000 0.00000 -0.26246 D72 2.68276 0.00000 0.00000 -0.00000 0.00000 2.68276 D73 2.75475 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0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.981808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714821 5.283729 7.309060 2 9 0 -1.130374 7.886311 3.768922 3 9 0 3.826262 9.716511 3.933262 4 8 0 3.137646 5.680850 4.877203 5 1 0 3.380821 5.430047 3.960012 6 7 0 5.335956 7.391611 0.973726 7 7 0 4.510255 5.992801 2.527547 8 7 0 5.002904 7.110389 3.114386 9 7 0 2.012575 7.549082 8.470225 10 7 0 -0.431808 9.366587 15.445793 11 6 0 4.730243 6.212086 1.245471 12 6 0 5.485300 7.930077 2.170498 13 6 0 4.930811 7.266221 4.557775 14 6 0 3.525322 6.992674 5.056352 15 6 0 2.377721 8.046682 4.914705 16 6 0 1.040000 7.523725 4.556914 17 6 0 0.084626 8.353356 4.103955 18 6 0 0.277542 9.784789 4.203511 19 6 0 1.553422 10.216488 4.185620 20 6 0 2.587019 9.398806 4.376358 21 6 0 3.030345 7.621055 6.288093 22 6 0 2.280739 6.932598 7.358752 23 6 0 1.075173 5.487427 8.887485 24 6 0 1.326176 6.745623 9.353968 25 6 0 0.940859 7.293135 10.667807 26 6 0 0.253391 6.519218 11.609361 27 6 0 -0.101819 7.047227 12.837622 28 6 0 0.228715 8.370369 13.146678 29 6 0 0.915479 9.153480 12.215192 30 6 0 1.265640 8.614958 10.988939 31 6 0 -0.136864 8.921815 14.418776 32 1 0 4.443831 5.496625 0.488048 33 1 0 5.924465 8.890470 2.396126 34 1 0 0.834944 6.468741 4.676336 35 1 0 -0.580578 10.403743 4.459092 36 1 0 3.635166 8.426712 6.690383 37 1 0 0.561146 4.674036 9.376898 38 1 0 -0.009908 5.491678 11.387336 39 1 0 -0.634183 6.439748 13.560153 40 1 0 1.171442 10.179004 12.455086 41 1 0 1.797463 9.215139 10.261725 42 1 0 5.269819 8.266254 4.808501 43 1 0 5.592493 6.534122 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743406 5.140100 4.309630 0.981466 0.000000 6 N 7.595542 7.061960 4.055021 4.795457 4.072861 7 N 5.583914 6.078083 4.038552 2.739024 1.908997 8 N 5.634134 6.216717 2.974377 2.937736 2.483905 9 N 2.562965 5.665166 5.345208 4.203081 5.167633 10 N 9.353297 11.791036 12.279738 11.748223 12.726180 11 C 6.835329 6.596792 4.508037 4.001007 3.130696 12 C 6.901050 6.806175 3.008503 4.230456 3.725768 13 C 4.673589 6.143676 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715680 3.693951 2.418642 2.485166 2.960477 16 C 3.612101 2.337290 3.600071 2.810497 3.196751 17 C 4.727879 1.344100 3.985871 4.130512 4.408101 18 C 5.654180 2.403189 3.559650 5.047413 5.352888 19 C 5.840722 3.578564 2.340825 4.853871 5.128382 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043029 4.676836 2.908479 3.875471 23 C 1.715246 6.067848 7.070925 4.513709 5.440524 24 C 2.543586 6.207137 6.667883 4.945360 5.920056 25 C 3.989726 7.227481 7.717020 6.399721 7.376925 26 C 4.706889 8.078133 9.050447 7.371821 8.335446 27 C 6.080716 9.165331 10.091705 8.702263 9.672435 28 C 6.768577 9.488084 9.982058 9.169493 10.147714 29 C 6.299528 8.782409 8.796592 8.416844 9.385620 30 C 4.984011 7.642019 7.586355 7.033258 8.001467 31 C 8.198322 10.746103 11.237612 10.595654 11.573777 32 H 7.349763 6.895397 5.482548 4.583093 3.631660 33 H 7.407200 7.256973 2.729027 4.921765 4.570602 34 H 3.018224 2.587543 4.477517 2.442040 2.841389 35 H 6.293308 2.667598 4.490993 6.025424 6.378042 36 H 3.734814 5.615812 3.049888 3.327898 4.061972 37 H 2.445127 6.680520 8.106831 5.281977 6.153436 38 H 4.432862 8.064114 9.387685 7.233582 8.164924 39 H 6.777194 9.909942 11.104493 9.497170 10.454781 40 H 7.123241 9.273847 8.937754 9.029045 9.979991 41 H 4.917423 7.245310 6.664596 6.578782 7.519676 42 H 5.271267 6.495194 2.225567 3.351894 3.511740 43 H 4.669694 6.972015 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149759 0.000000 10 N 15.703769 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889108 12.317392 14 C 4.483903 2.892178 2.443018 3.775252 11.368149 15 C 4.971075 3.803242 3.318038 3.608692 10.979044 16 C 5.595706 4.301712 4.237492 4.032438 11.141367 17 C 6.188680 5.257706 5.168527 4.840264 11.398711 18 C 6.461143 5.924854 5.537839 5.119919 11.272398 19 C 5.709970 5.415866 4.763856 5.067910 11.465380 20 C 4.812836 4.326408 3.558922 4.528931 11.473741 21 C 5.797498 4.356954 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245965 7.168664 2.302879 7.767257 24 C 9.312578 7.570015 7.251466 1.377567 6.860779 25 C 10.644331 8.983056 8.578331 2.458342 5.386331 26 C 11.819911 10.043772 9.750485 3.742930 4.826511 27 C 13.055268 11.343751 10.981962 4.878183 3.505835 28 C 13.237169 11.694031 11.181561 5.072068 2.591268 29 C 12.207185 10.805682 10.183611 4.219299 3.506762 30 C 10.879732 9.433896 8.845307 2.835123 4.828024 31 C 14.596667 13.098709 12.549411 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348258 14.523178 34 H 5.900858 4.283891 4.497031 4.116740 11.224232 35 H 7.498406 7.007415 6.620400 5.564416 11.036549 36 H 6.053453 4.900909 4.048601 2.563372 9.699528 37 H 10.039787 8.015498 8.055065 3.345831 7.735469 38 H 11.858806 9.958858 9.807660 4.102789 5.627077 39 H 13.963049 12.181272 11.888673 5.843227 3.487547 40 H 12.527345 11.279538 10.552022 4.848000 3.489235 41 H 10.105104 8.806828 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151259 2.777278 2.083056 5.069454 12.363618 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728993 4.147447 2.693470 1.564603 0.000000 16 C 5.128737 5.061699 3.899322 2.590035 1.480202 17 C 5.859840 5.751930 4.987316 3.820589 2.451459 18 C 6.429678 5.890148 5.302980 4.367072 2.817369 19 C 5.896771 4.974742 4.499926 3.878084 2.432919 20 C 4.954901 3.927215 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687741 23 C 8.502062 8.398433 6.064358 4.790260 4.901979 24 C 8.810224 8.384717 6.022282 4.833920 4.744002 25 C 10.213154 9.657220 7.297460 6.185318 5.977507 26 C 11.293660 10.883728 8.494771 7.339730 7.187791 27 C 12.586669 12.074057 9.691810 8.585295 8.361796 28 C 12.905838 12.177934 9.853837 8.844153 8.514011 29 C 11.980776 11.102966 8.849896 7.920186 7.527301 30 C 10.616612 9.799975 7.524124 6.552371 6.201289 31 C 14.302704 13.513423 11.209891 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893998 5.510616 33 H 3.150224 1.079875 2.880671 4.053927 4.431096 34 H 5.197120 5.480925 4.174465 2.767139 2.219658 35 H 7.490138 6.939133 6.342649 5.371269 3.809837 36 H 5.979199 4.909073 2.751990 2.176829 2.208760 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218085 11.004235 8.614093 7.404877 7.356885 39 H 13.434295 13.015121 10.615790 9.482712 9.295029 40 H 12.411968 11.377160 9.218713 8.392539 7.928382 41 H 9.945469 8.984402 6.793467 5.917834 5.503873 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074941 3.652117 2.647955 22 C 3.120763 4.175544 4.701419 4.624033 3.882095 23 C 4.785562 5.663647 6.406493 6.685826 6.159127 24 C 4.868169 5.629288 6.071522 6.229796 5.779767 25 C 6.116046 6.703831 6.959558 7.137224 6.835644 26 C 7.166924 7.728109 8.093896 8.394749 8.127373 27 C 8.372630 8.832761 9.065651 9.361686 9.184376 28 C 8.669431 9.043887 9.054458 9.244650 9.139901 29 C 7.830762 8.192843 8.061796 8.124714 8.018825 30 C 6.527837 6.990439 6.956068 6.995203 6.788718 31 C 10.029756 10.332848 10.260024 10.452307 10.416200 32 H 5.678984 6.343371 7.039246 6.656096 5.813237 33 H 5.513166 6.108101 5.996181 4.905776 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393466 3.716287 2.719980 37 H 5.619811 6.447355 7.277648 7.658508 7.171681 38 H 7.203207 7.825967 8.373814 8.754001 8.435845 39 H 9.221508 9.674619 9.978341 10.340756 10.172229 40 H 8.333601 8.617165 8.309209 8.278367 8.238835 41 H 5.998292 6.449389 6.271891 6.162897 5.940933 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611400 9.788183 34 H 2.957258 3.082344 4.330643 4.711499 6.048849 35 H 4.911961 5.352010 6.820729 6.401357 7.109064 36 H 1.084771 2.124515 4.474396 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206924 7.349715 43 H 3.055406 4.069637 6.033442 6.079954 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780757 11.405859 33 H 11.075542 12.195839 12.177292 11.026023 9.778395 34 H 6.957557 8.235215 8.702322 8.003041 6.681371 35 H 8.179938 9.038538 8.959002 7.997401 7.017633 36 H 6.266681 7.325065 7.300057 6.200678 4.911994 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736903 9.744165 8.637506 7.372439 43 H 8.475207 9.679300 9.902800 8.966638 7.654549 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093420 5.613451 6.080079 0.000000 35 H 10.079102 8.068066 6.990094 4.187498 0.000000 36 H 8.614024 6.907120 4.888416 3.966268 5.163314 37 H 6.629583 9.734657 9.760876 5.038970 7.636615 38 H 4.579475 11.774136 11.296479 6.834175 8.512027 39 H 2.673054 14.055448 13.177913 9.004520 9.927005 40 H 2.673625 13.260587 11.199742 8.624861 8.188772 41 H 4.594424 10.786815 8.888488 6.298073 6.382665 42 H 11.046238 5.198020 2.576386 4.787132 6.238436 43 H 11.257244 4.795942 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630411 2.244215 0.000000 39 H 8.328811 4.695335 2.451467 0.000000 40 H 6.509398 6.336589 4.950424 4.296916 0.000000 41 H 4.093074 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880025 10.713765 8.884006 43 H 3.190409 6.906009 8.539499 10.563577 9.380946 41 42 43 41 H 0.000000 42 H 6.534163 0.000000 43 H 6.999201 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135713903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000025 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2422 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001041 0.000000171 -0.000000439 2 9 0.000000569 0.000001968 -0.000000445 3 9 0.000001445 -0.000000212 0.000000574 4 8 -0.000000571 -0.000000068 -0.000000121 5 1 -0.000000491 -0.000000021 -0.000000206 6 7 0.000000795 -0.000000366 0.000000443 7 7 -0.000000077 -0.000000315 0.000000073 8 7 0.000000312 -0.000000585 0.000000285 9 7 -0.000000247 -0.000000192 -0.000000109 10 7 -0.000000511 -0.000000240 0.000000040 11 6 0.000000244 -0.000000183 0.000000174 12 6 0.000000872 -0.000000653 0.000000555 13 6 0.000000240 -0.000000848 0.000000383 14 6 -0.000000014 -0.000000274 0.000000100 15 6 0.000000479 0.000000178 0.000000045 16 6 0.000000329 0.000000879 -0.000000158 17 6 0.000000801 0.000001459 -0.000000157 18 6 0.000001346 0.000001209 0.000000115 19 6 0.000001454 0.000000795 0.000000308 20 6 0.000001165 0.000000192 0.000000430 21 6 0.000000085 -0.000000302 0.000000181 22 6 -0.000000309 -0.000000089 -0.000000111 23 6 -0.000001215 0.000000083 -0.000000498 24 6 -0.000000740 -0.000000063 -0.000000280 25 6 -0.000000698 -0.000000115 -0.000000232 26 6 -0.000001236 0.000000029 -0.000000373 27 6 -0.000001115 0.000000174 -0.000000433 28 6 -0.000000597 -0.000000144 -0.000000058 29 6 -0.000000124 -0.000000491 0.000000213 30 6 -0.000000113 -0.000000176 0.000000125 31 6 -0.000000414 -0.000000454 -0.000000514 32 1 0.000000035 0.000000102 -0.000000019 33 1 0.000001229 -0.000000893 0.000000753 34 1 -0.000000149 0.000000984 -0.000000378 35 1 0.000001616 0.000001622 0.000000071 36 1 0.000000405 -0.000000623 0.000000338 37 1 -0.000001655 0.000000277 -0.000000723 38 1 -0.000001647 0.000000202 -0.000000710 39 1 -0.000001532 0.000000111 -0.000000670 40 1 0.000000381 -0.000000536 0.000000282 41 1 0.000000277 -0.000000423 0.000000245 42 1 0.000000614 -0.000001006 0.000000571 43 1 -0.000000197 -0.000001164 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000076 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 78 DE= 2.23D-11 DEPred=-9.98D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00224 0.00327 0.00511 0.00870 Eigenvalues --- 0.01221 0.01508 0.01529 0.01637 0.01825 Eigenvalues --- 0.01869 0.01961 0.01998 0.02018 0.02100 Eigenvalues --- 0.02119 0.02149 0.02174 0.02185 0.02215 Eigenvalues --- 0.02232 0.02239 0.02254 0.02318 0.02443 Eigenvalues --- 0.02486 0.02554 0.02560 0.02607 0.02845 Eigenvalues --- 0.02924 0.03732 0.03914 0.05359 0.05653 Eigenvalues --- 0.05763 0.05903 0.06573 0.06721 0.07497 Eigenvalues --- 0.08038 0.08489 0.09231 0.10383 0.12427 Eigenvalues --- 0.12790 0.13888 0.15575 0.15823 0.15878 Eigenvalues --- 0.15966 0.16001 0.16003 0.16018 0.16091 Eigenvalues --- 0.16410 0.17537 0.18814 0.20477 0.21155 Eigenvalues --- 0.21991 0.22345 0.22837 0.22919 0.23993 Eigenvalues --- 0.24051 0.24209 0.24482 0.24677 0.24992 Eigenvalues --- 0.25301 0.25869 0.26339 0.26401 0.27981 Eigenvalues --- 0.29253 0.29882 0.30787 0.31837 0.32337 Eigenvalues --- 0.33252 0.34272 0.34493 0.34808 0.34974 Eigenvalues --- 0.35183 0.35334 0.35361 0.35425 0.35472 Eigenvalues --- 0.35498 0.35641 0.35683 0.35797 0.35858 Eigenvalues --- 0.36006 0.36263 0.36871 0.40586 0.42278 Eigenvalues --- 0.42758 0.43541 0.44384 0.46066 0.46388 Eigenvalues --- 0.46920 0.47869 0.48360 0.48583 0.49644 Eigenvalues --- 0.51247 0.51532 0.51874 0.52893 0.53457 Eigenvalues --- 0.54192 0.56206 0.56930 0.58778 0.60617 Eigenvalues --- 0.64845 0.67615 1.35641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.42672657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17446 0.82554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21164 A14 2.14512 0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.92706 D37 2.85159 0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 0.00000 -0.00000 0.09913 D44 2.67043 -0.00000 -0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 0.00000 -0.00000 -2.35889 D46 0.21241 -0.00000 -0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30849 0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 -0.00000 0.00000 0.00000 0.04938 D54 3.05222 -0.00000 -0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 -0.00000 0.00000 0.00000 1.21320 D58 -2.06715 -0.00000 -0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 -0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 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0.00126 D91 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 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 0.000013 0.000004 NO Predicted change in Energy=-2.058087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714843 5.283724 7.309066 2 9 0 -1.130377 7.886308 3.768943 3 9 0 3.826259 9.716512 3.933261 4 8 0 3.137650 5.680850 4.877204 5 1 0 3.380824 5.430047 3.960013 6 7 0 5.335945 7.391612 0.973718 7 7 0 4.510254 5.992800 2.527543 8 7 0 5.002901 7.110390 3.114380 9 7 0 2.012581 7.549083 8.470225 10 7 0 -0.431828 9.366592 15.445783 11 6 0 4.730237 6.212085 1.245467 12 6 0 5.485292 7.930079 2.170490 13 6 0 4.930813 7.266222 4.557769 14 6 0 3.525327 6.992675 5.056351 15 6 0 2.377724 8.046680 4.914708 16 6 0 1.040002 7.523722 4.556923 17 6 0 0.084625 8.353353 4.103970 18 6 0 0.277540 9.784786 4.203525 19 6 0 1.553419 10.216486 4.185628 20 6 0 2.587018 9.398805 4.376361 21 6 0 3.030353 7.621055 6.288093 22 6 0 2.280751 6.932597 7.358755 23 6 0 1.075191 5.487422 8.887490 24 6 0 1.326185 6.745622 9.353969 25 6 0 0.940861 7.293136 10.667806 26 6 0 0.253374 6.519225 11.609351 27 6 0 -0.101841 7.047234 12.837609 28 6 0 0.228706 8.370371 13.146672 29 6 0 0.915489 9.153476 12.215195 30 6 0 1.265654 8.614954 10.988945 31 6 0 -0.136879 8.921818 14.418768 32 1 0 4.443825 5.496623 0.488045 33 1 0 5.924454 8.890474 2.396114 34 1 0 0.834946 6.468739 4.676347 35 1 0 -0.580579 10.403740 4.459111 36 1 0 3.635174 8.426713 6.690381 37 1 0 0.561169 4.674030 9.376905 38 1 0 -0.009937 5.491689 11.387319 39 1 0 -0.634220 6.439760 13.560132 40 1 0 1.171461 10.178997 12.455094 41 1 0 1.797492 9.215131 10.261737 42 1 0 5.269822 8.266255 4.808494 43 1 0 5.592497 6.534124 5.027340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234614 0.000000 3 F 5.958502 5.286293 0.000000 4 O 2.845355 4.930350 4.201402 0.000000 5 H 3.743403 5.140104 4.309630 0.981466 0.000000 6 N 7.595539 7.061964 4.055022 4.795457 4.072861 7 N 5.583912 6.078089 4.038555 2.739025 1.908997 8 N 5.634131 6.216720 2.974378 2.937736 2.483905 9 N 2.562965 5.665153 5.345206 4.203079 5.167632 10 N 9.353297 11.791005 12.279735 11.748222 12.726178 11 C 6.835328 6.596799 4.508040 4.001008 3.130697 12 C 6.901047 6.806177 3.008504 4.230456 3.725767 13 C 4.673585 6.143678 2.759342 2.414721 2.476150 14 C 3.357543 4.912390 2.961617 1.379591 1.914327 15 C 3.715682 3.693950 2.418642 2.485166 2.960477 16 C 3.612104 2.337290 3.600071 2.810496 3.196753 17 C 4.727883 1.344100 3.985872 4.130512 4.408103 18 C 5.654183 2.403188 3.559651 5.047412 5.352889 19 C 5.840725 3.578564 2.340826 4.853871 5.128383 20 C 5.127899 4.059019 1.353881 3.791732 4.068724 21 C 2.869855 4.871155 3.251098 2.401357 3.216102 22 C 1.743991 5.043025 4.676834 2.908477 3.875470 23 C 1.715246 6.067842 7.070924 4.513707 5.440521 24 C 2.543585 6.207123 6.667881 4.945358 5.920055 25 C 3.989726 7.227460 7.717017 6.399720 7.376924 26 C 4.706888 8.078098 9.050442 7.371819 8.335444 27 C 6.080715 9.165294 10.091701 8.702261 9.672433 28 C 6.768577 9.488057 9.982055 9.169492 10.147712 29 C 6.299528 8.782395 8.796592 8.416843 9.385619 30 C 4.984011 7.642010 7.586356 7.033257 8.001466 31 C 8.198321 10.746073 11.237609 10.595653 11.573775 32 H 7.349762 6.895406 5.482551 4.583094 3.631661 33 H 7.407198 7.256973 2.729026 4.921765 4.570601 34 H 3.018226 2.587543 4.477517 2.442040 2.841392 35 H 6.293312 2.667598 4.490994 6.025423 6.378044 36 H 3.734813 5.615809 3.049885 3.327898 4.061972 37 H 2.445127 6.680516 8.106830 5.281974 6.153433 38 H 4.432861 8.064070 9.387678 7.233580 8.164921 39 H 6.777193 9.909897 11.104487 9.497168 10.454779 40 H 7.123241 9.273840 8.937756 9.029044 9.979991 41 H 4.917424 7.245313 6.664600 6.578781 7.519677 42 H 5.271265 6.495197 2.225567 3.351894 3.511739 43 H 4.669688 6.972016 3.800553 2.603246 2.692521 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149760 0.000000 10 N 15.703770 14.236838 13.663463 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605111 13 C 3.609055 2.433165 1.453566 4.889111 12.317399 14 C 4.483903 2.892179 2.443018 3.775252 11.368150 15 C 4.971075 3.803244 3.318038 3.608690 10.979039 16 C 5.595707 4.301715 4.237493 4.032430 11.141352 17 C 6.188683 5.257711 5.168529 4.840253 11.398688 18 C 6.461146 5.924858 5.537840 5.119909 11.272375 19 C 5.709972 5.415870 4.763857 5.067904 11.465366 20 C 4.812837 4.326411 3.558923 4.528927 11.473734 21 C 5.797498 4.356956 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045436 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983057 8.578333 2.458343 5.386331 26 C 11.819910 10.043773 9.750488 3.742930 4.826511 27 C 13.055268 11.343752 10.981965 4.878183 3.505836 28 C 13.237170 11.694032 11.181564 5.072068 2.591268 29 C 12.207187 10.805684 10.183613 4.219299 3.506761 30 C 10.879733 9.433898 8.845309 2.835124 4.828023 31 C 14.596668 13.098711 12.549415 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201314 33 H 2.148521 3.227035 2.129288 7.348260 14.523184 34 H 5.900860 4.283895 4.497033 4.116732 11.224216 35 H 7.498409 7.007420 6.620401 5.564403 11.036519 36 H 6.053453 4.900910 4.048601 2.563375 9.699533 37 H 10.039785 8.015496 8.055064 3.345832 7.735468 38 H 11.858805 9.958858 9.807663 4.102789 5.627077 39 H 13.963049 12.181273 11.888676 5.843227 3.487548 40 H 12.527348 11.279541 10.552025 4.848000 3.489234 41 H 10.105107 8.806830 8.111061 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953003 12.119054 43 H 4.151259 2.777276 2.083056 5.069459 12.363629 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147446 2.693471 1.564603 0.000000 16 C 5.128740 5.061699 3.899323 2.590035 1.480201 17 C 5.859845 5.751931 4.987317 3.820590 2.451458 18 C 6.429682 5.890149 5.302981 4.367072 2.817368 19 C 5.896775 4.974742 4.499927 3.878084 2.432919 20 C 4.954904 3.927214 3.173987 2.670631 1.470328 21 C 5.504806 4.803840 2.594548 1.468690 1.579009 22 C 6.625059 6.179170 3.870356 2.617946 2.687741 23 C 8.502060 8.398432 6.064358 4.790259 4.901979 24 C 8.810224 8.384718 6.022284 4.833920 4.744000 25 C 10.213154 9.657221 7.297464 6.185318 5.977503 26 C 11.293659 10.883730 8.494778 7.339730 7.187784 27 C 12.586668 12.074059 9.691817 8.585295 8.361788 28 C 12.905839 12.177936 9.853843 8.844153 8.514006 29 C 11.980778 11.102969 8.849900 7.920187 7.527300 30 C 10.616613 9.799977 7.524127 6.552372 6.201289 31 C 14.302705 13.513426 11.209898 10.236611 9.869968 32 H 1.080558 3.136397 4.464448 4.894000 5.510618 33 H 3.150224 1.079874 2.880672 4.053926 4.431095 34 H 5.197124 5.480926 4.174466 2.767139 2.219657 35 H 7.490144 6.939134 6.342649 5.371268 3.809837 36 H 5.979200 4.909073 2.751991 2.176829 2.208760 37 H 9.266447 9.315646 7.002665 5.729706 5.880973 38 H 11.218083 11.004237 8.614101 7.404877 7.356875 39 H 13.434293 13.015124 10.615799 9.482713 9.295019 40 H 12.411971 11.377164 9.218716 8.392540 7.928384 41 H 9.945472 8.984404 6.793468 5.917835 5.503878 42 H 4.148003 2.668053 1.085291 2.174098 2.902366 43 H 3.892270 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647954 22 C 3.120761 4.175541 4.701416 4.624032 3.882094 23 C 4.785559 5.663643 6.406490 6.685825 6.159126 24 C 4.868161 5.629277 6.071511 6.229791 5.779764 25 C 6.116035 6.703815 6.959543 7.137215 6.835639 26 C 7.166906 7.728082 8.093870 8.394732 8.127363 27 C 8.372611 8.832732 9.065623 9.361668 9.184366 28 C 8.669418 9.043866 9.054437 9.244638 9.139895 29 C 7.830756 8.192833 8.061785 8.124709 8.018823 30 C 6.527834 6.990432 6.956061 6.995201 6.788718 31 C 10.029742 10.332825 10.260002 10.452294 10.416194 32 H 5.678989 6.343379 7.039252 6.656101 5.813240 33 H 5.513165 6.108100 5.996180 4.905774 3.913855 34 H 1.081342 2.107693 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393325 4.393463 3.716286 2.719978 37 H 5.619809 6.447353 7.277646 7.658508 7.171681 38 H 7.203183 7.825934 8.373781 8.753979 8.435832 39 H 9.221485 9.674584 9.978307 10.340733 10.172217 40 H 8.333599 8.617161 8.309205 8.278368 8.238837 41 H 5.998297 6.449393 6.271897 6.162905 5.940938 42 H 4.301863 5.233566 5.253076 4.242996 2.943951 43 H 4.682501 5.873574 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407023 3.777032 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795063 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127836 3.772776 2.484192 1.398508 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344900 9.049777 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611401 9.788185 34 H 2.957257 3.082341 4.330638 4.711489 6.048837 35 H 4.911959 5.352007 6.820726 6.401345 7.109045 36 H 1.084771 2.124516 4.474398 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307112 4.853123 2.725190 2.737166 2.160307 39 H 8.228433 6.870010 5.065828 4.650650 3.402159 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455432 3.724354 4.038080 2.672948 2.143076 42 H 2.760565 4.149340 6.477272 6.206927 7.349721 43 H 3.055406 4.069636 6.033441 6.079957 7.350420 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647949 12.780759 11.405861 33 H 11.075546 12.195843 12.177297 11.026027 9.778398 34 H 6.957537 8.235194 8.702307 8.003033 6.681365 35 H 8.179906 9.038504 8.958976 7.997388 7.017625 36 H 6.266686 7.325071 7.300062 6.200681 4.911997 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736913 9.744173 8.637512 7.372444 43 H 8.475219 9.679312 9.902809 8.966643 7.654552 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093405 5.613456 6.080079 0.000000 35 H 10.079074 8.068073 6.990092 4.187498 0.000000 36 H 8.614029 6.907121 4.888415 3.966267 5.163310 37 H 6.629583 9.734655 9.760875 5.038966 7.636613 38 H 4.579474 11.774132 11.296482 6.834150 8.511988 39 H 2.673054 14.055445 13.177918 9.004495 9.926964 40 H 2.673625 13.260590 11.199746 8.624858 8.188767 41 H 4.594424 10.786818 8.888490 6.298076 6.382671 42 H 11.046247 5.198020 2.576387 4.787134 6.238438 43 H 11.257255 4.795941 3.547666 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630417 2.244213 0.000000 39 H 8.328818 4.695333 2.451466 0.000000 40 H 6.509401 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788844 4.289260 4.949275 2.476240 42 H 2.497863 7.479697 8.880035 10.713775 8.884010 43 H 3.190410 6.906007 8.539513 10.563592 9.380949 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999199 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138892212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000022 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2763 154. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2469 2412. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000054 -0.000000442 2 9 0.000000620 0.000001984 -0.000000418 3 9 0.000001360 -0.000000196 0.000000572 4 8 -0.000000323 -0.000000088 -0.000000468 5 1 -0.000000595 -0.000000031 -0.000000023 6 7 0.000000857 -0.000000325 0.000000374 7 7 -0.000000015 -0.000000168 0.000000040 8 7 0.000000420 -0.000000592 0.000000452 9 7 -0.000000268 -0.000000138 0.000000138 10 7 -0.000000528 -0.000000251 0.000000094 11 6 0.000000142 -0.000000295 0.000000163 12 6 0.000000793 -0.000000705 0.000000540 13 6 0.000000156 -0.000000699 0.000000264 14 6 -0.000000224 -0.000000530 0.000000169 15 6 0.000000691 0.000000402 0.000000278 16 6 0.000000218 0.000000976 -0.000000206 17 6 0.000000730 0.000001030 -0.000000190 18 6 0.000001516 0.000001675 0.000000061 19 6 0.000001588 0.000000615 0.000000406 20 6 0.000001013 0.000000221 0.000000319 21 6 0.000000243 -0.000000138 -0.000000081 22 6 -0.000000496 -0.000000231 -0.000000044 23 6 -0.000001118 0.000000281 -0.000000658 24 6 -0.000000767 -0.000000034 -0.000000210 25 6 -0.000000620 -0.000000031 -0.000000265 26 6 -0.000001100 0.000000074 -0.000000669 27 6 -0.000001152 0.000000097 -0.000000200 28 6 -0.000000626 -0.000000248 -0.000000065 29 6 -0.000000143 -0.000000216 0.000000210 30 6 -0.000000170 -0.000000590 -0.000000079 31 6 -0.000000453 -0.000000335 -0.000000357 32 1 0.000000012 0.000000043 -0.000000026 33 1 0.000001235 -0.000000889 0.000000861 34 1 -0.000000169 0.000000942 -0.000000418 35 1 0.000001577 0.000001557 0.000000067 36 1 0.000000402 -0.000000591 0.000000457 37 1 -0.000001618 0.000000315 -0.000000737 38 1 -0.000001557 0.000000200 -0.000000674 39 1 -0.000001455 0.000000138 -0.000000606 40 1 0.000000296 -0.000000545 0.000000302 41 1 0.000000222 -0.000000406 0.000000166 42 1 0.000000568 -0.000000989 0.000000584 43 1 -0.000000127 -0.000001238 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000057 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 79 DE= -6.37D-12 DEPred=-2.06D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00067 0.00155 0.00263 0.00401 0.00845 Eigenvalues --- 0.01228 0.01414 0.01540 0.01654 0.01826 Eigenvalues --- 0.01879 0.01948 0.02002 0.02027 0.02117 Eigenvalues --- 0.02127 0.02154 0.02172 0.02179 0.02212 Eigenvalues --- 0.02226 0.02235 0.02249 0.02318 0.02434 Eigenvalues --- 0.02481 0.02556 0.02587 0.02603 0.02844 Eigenvalues --- 0.02870 0.03822 0.04235 0.05306 0.05665 Eigenvalues --- 0.05718 0.05890 0.06619 0.06719 0.07484 Eigenvalues --- 0.08035 0.08385 0.09210 0.10320 0.12410 Eigenvalues --- 0.13036 0.14521 0.15484 0.15838 0.15900 Eigenvalues --- 0.15960 0.15997 0.16001 0.16018 0.16085 Eigenvalues --- 0.16418 0.17507 0.19384 0.20460 0.21143 Eigenvalues --- 0.21989 0.22406 0.22891 0.22921 0.23928 Eigenvalues --- 0.24056 0.24305 0.24339 0.24710 0.24994 Eigenvalues --- 0.25341 0.25841 0.26263 0.26971 0.28263 Eigenvalues --- 0.29060 0.29890 0.30601 0.31946 0.32180 Eigenvalues --- 0.33264 0.34228 0.34366 0.34949 0.35088 Eigenvalues --- 0.35267 0.35303 0.35374 0.35442 0.35471 Eigenvalues --- 0.35527 0.35655 0.35707 0.35788 0.35917 Eigenvalues --- 0.36000 0.36273 0.36838 0.40396 0.42152 Eigenvalues --- 0.42762 0.43111 0.44513 0.46054 0.46413 Eigenvalues --- 0.46927 0.47860 0.48396 0.49232 0.49660 Eigenvalues --- 0.51434 0.51519 0.51939 0.52899 0.53535 Eigenvalues --- 0.54257 0.56323 0.57225 0.58922 0.60663 Eigenvalues --- 0.64989 0.67539 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.70874292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93587 0.06413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 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1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21164 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 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0.00000 0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00000 0.00000 3.13887 D5 -0.81197 -0.00000 -0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 -0.00000 -0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 0.00000 -0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 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0.00000 2.68276 D73 2.75476 -0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 -0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 -0.00000 -0.00001 -0.00001 -0.10105 D76 3.01426 -0.00000 -0.00000 -0.00001 -0.00001 3.01425 D77 1.23577 0.00000 -0.00000 -0.00001 -0.00001 1.23576 D78 -1.93212 -0.00000 -0.00000 -0.00001 -0.00001 -1.93213 D79 -2.69641 0.00000 -0.00000 -0.00001 -0.00001 -2.69642 D80 0.41889 -0.00000 -0.00000 -0.00001 -0.00001 0.41888 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13152 0.00000 0.00000 0.00001 0.00001 -3.13151 D86 0.01010 0.00000 0.00000 0.00001 0.00001 0.01010 D87 0.01003 0.00000 0.00000 0.00001 0.00001 0.01004 D88 -3.13154 0.00000 0.00000 0.00001 0.00001 -3.13153 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.600000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714818 5.283731 7.309059 2 9 0 -1.130375 7.886299 3.768914 3 9 0 3.826256 9.716512 3.933259 4 8 0 3.137649 5.680851 4.877205 5 1 0 3.380823 5.430048 3.960014 6 7 0 5.335961 7.391612 0.973728 7 7 0 4.510257 5.992803 2.527550 8 7 0 5.002905 7.110392 3.114388 9 7 0 2.012572 7.549084 8.470225 10 7 0 -0.431797 9.366584 15.445799 11 6 0 4.730248 6.212087 1.245474 12 6 0 5.485303 7.930079 2.170500 13 6 0 4.930810 7.266226 4.557777 14 6 0 3.525322 6.992677 5.056353 15 6 0 2.377718 8.046681 4.914703 16 6 0 1.039999 7.523720 4.556911 17 6 0 0.084624 8.353348 4.103949 18 6 0 0.277536 9.784782 4.203502 19 6 0 1.553414 10.216483 4.185612 20 6 0 2.587014 9.398805 4.376353 21 6 0 3.030341 7.621059 6.288092 22 6 0 2.280736 6.932601 7.358752 23 6 0 1.075171 5.487429 8.887485 24 6 0 1.326174 6.745625 9.353968 25 6 0 0.940859 7.293137 10.667808 26 6 0 0.253377 6.519224 11.609356 27 6 0 -0.101829 7.047231 12.837618 28 6 0 0.228720 8.370367 13.146681 29 6 0 0.915497 9.153474 12.215201 30 6 0 1.265654 8.614954 10.988947 31 6 0 -0.136856 8.921812 14.418781 32 1 0 4.443837 5.496625 0.488052 33 1 0 5.924467 8.890473 2.396127 34 1 0 0.834945 6.468736 4.676335 35 1 0 -0.580586 10.403735 4.459080 36 1 0 3.635160 8.426717 6.690382 37 1 0 0.561146 4.674038 9.376899 38 1 0 -0.009934 5.491688 11.387325 39 1 0 -0.634203 6.439756 13.560144 40 1 0 1.171471 10.178994 12.455100 41 1 0 1.797487 9.215132 10.261737 42 1 0 5.269815 8.266260 4.808502 43 1 0 5.592493 6.534129 5.027351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234607 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743406 5.140097 4.309629 0.981466 0.000000 6 N 7.595542 7.061960 4.055020 4.795458 4.072861 7 N 5.583914 6.078079 4.038550 2.739024 1.908997 8 N 5.634134 6.216716 2.974376 2.937736 2.483905 9 N 2.562965 5.665171 5.345209 4.203081 5.167633 10 N 9.353297 11.791051 12.279741 11.748223 12.726179 11 C 6.835330 6.596790 4.508035 4.001007 3.130696 12 C 6.901051 6.806176 3.008504 4.230457 3.725768 13 C 4.673590 6.143676 2.759341 2.414721 2.476151 14 C 3.357545 4.912390 2.961618 1.379591 1.914327 15 C 3.715679 3.693951 2.418642 2.485166 2.960476 16 C 3.612098 2.337290 3.600070 2.810497 3.196750 17 C 4.727876 1.344100 3.985871 4.130512 4.408098 18 C 5.654178 2.403188 3.559650 5.047413 5.352886 19 C 5.840721 3.578564 2.340825 4.853871 5.128380 20 C 5.127896 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871157 3.251099 2.401358 3.216102 22 C 1.743991 5.043030 4.676836 2.908479 3.875471 23 C 1.715246 6.067848 7.070925 4.513709 5.440524 24 C 2.543586 6.207141 6.667884 4.945360 5.920056 25 C 3.989726 7.227488 7.717021 6.399721 7.376925 26 C 4.706889 8.078131 9.050447 7.371821 8.335446 27 C 6.080715 9.165333 10.091706 8.702263 9.672435 28 C 6.768577 9.488097 9.982060 9.169493 10.147713 29 C 6.299528 8.782430 8.796596 8.416843 9.385619 30 C 4.984011 7.642039 7.586360 7.033257 8.001466 31 C 8.198321 10.746117 11.237615 10.595654 11.573776 32 H 7.349763 6.895393 5.482546 4.583093 3.631660 33 H 7.407202 7.256976 2.729030 4.921766 4.570602 34 H 3.018221 2.587543 4.477517 2.442040 2.841388 35 H 6.293306 2.667598 4.490993 6.025424 6.378040 36 H 3.734814 5.615812 3.049888 3.327898 4.061972 37 H 2.445127 6.680520 8.106831 5.281977 6.153436 38 H 4.432862 8.064101 9.387683 7.233582 8.164924 39 H 6.777194 9.909938 11.104493 9.497169 10.454781 40 H 7.123241 9.273875 8.937760 9.029044 9.979990 41 H 4.917423 7.245338 6.664602 6.578781 7.519676 42 H 5.271268 6.495194 2.225566 3.351894 3.511740 43 H 4.669695 6.972015 3.800552 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631428 6.149758 0.000000 10 N 15.703769 14.236834 13.663457 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605107 13 C 3.609055 2.433165 1.453565 4.889107 12.317389 14 C 4.483903 2.892177 2.443018 3.775252 11.368149 15 C 4.971076 3.803241 3.318038 3.608694 10.979048 16 C 5.595707 4.301710 4.237492 4.032440 11.141374 17 C 6.188680 5.257703 5.168526 4.840268 11.398724 18 C 6.461143 5.924850 5.537837 5.119924 11.272413 19 C 5.709970 5.415863 4.763854 5.067914 11.465391 20 C 4.812836 4.326406 3.558921 4.528933 11.473747 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245965 7.168665 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983055 8.578331 2.458342 5.386331 26 C 11.819911 10.043772 9.750486 3.742930 4.826511 27 C 13.055269 11.343750 10.981962 4.878183 3.505835 28 C 13.237170 11.694030 11.181560 5.072068 2.591268 29 C 12.207185 10.805681 10.183608 4.219299 3.506762 30 C 10.879732 9.433895 8.845305 2.835123 4.828024 31 C 14.596667 13.098707 12.549409 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592947 16.201315 33 H 2.148521 3.227035 2.129287 7.348259 14.523178 34 H 5.900860 4.283890 4.497031 4.116742 11.224238 35 H 7.498406 7.007412 6.620398 5.564421 11.036567 36 H 6.053453 4.900908 4.048600 2.563372 9.699527 37 H 10.039788 8.015498 8.055065 3.345832 7.735468 38 H 11.858807 9.958858 9.807662 4.102789 5.627077 39 H 13.963050 12.181272 11.888673 5.843227 3.487547 40 H 12.527345 11.279536 10.552019 4.848000 3.489234 41 H 10.105104 8.806826 8.111056 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119042 43 H 4.151259 2.777279 2.083056 5.069453 12.363613 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728993 4.147448 2.693470 1.564603 0.000000 16 C 5.128736 5.061700 3.899322 2.590035 1.480202 17 C 5.859838 5.751931 4.987315 3.820589 2.451459 18 C 6.429675 5.890149 5.302980 4.367072 2.817369 19 C 5.896768 4.974743 4.499925 3.878084 2.432919 20 C 4.954899 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594548 1.468690 1.579008 22 C 6.625059 6.179172 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064359 4.790260 4.901979 24 C 8.810225 8.384718 6.022281 4.833920 4.744003 25 C 10.213154 9.657220 7.297459 6.185317 5.977508 26 C 11.293660 10.883729 8.494772 7.339730 7.187790 27 C 12.586669 12.074057 9.691810 8.585295 8.361796 28 C 12.905838 12.177934 9.853834 8.844152 8.514014 29 C 11.980776 11.102965 8.849892 7.920186 7.527307 30 C 10.616612 9.799974 7.524120 6.552370 6.201295 31 C 14.302704 13.513422 11.209889 10.236609 9.869976 32 H 1.080558 3.136397 4.464448 4.893998 5.510615 33 H 3.150224 1.079874 2.880671 4.053928 4.431099 34 H 5.197121 5.480927 4.174465 2.767139 2.219658 35 H 7.490136 6.939134 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176829 2.208760 37 H 9.266449 9.315649 7.002666 5.729707 5.880973 38 H 11.218085 11.004237 8.614096 7.404877 7.356881 39 H 13.434295 13.015122 10.615792 9.482713 9.295027 40 H 12.411968 11.377159 9.218707 8.392538 7.928390 41 H 9.945470 8.984401 6.793461 5.917833 5.503882 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074942 3.652117 2.647955 22 C 3.120764 4.175545 4.701420 4.624034 3.882096 23 C 4.785561 5.663647 6.406494 6.685827 6.159127 24 C 4.868171 5.629292 6.071526 6.229799 5.779769 25 C 6.116050 6.703837 6.959565 7.137229 6.835647 26 C 7.166923 7.728107 8.093895 8.394748 8.127372 27 C 8.372630 8.832762 9.065653 9.361687 9.184376 28 C 8.669438 9.043897 9.054469 9.244659 9.139906 29 C 7.830773 8.192861 8.061815 8.124729 8.018833 30 C 6.527848 6.990456 6.956087 6.995217 6.788727 31 C 10.029763 10.332859 10.260038 10.452317 10.416206 32 H 5.678983 6.343368 7.039242 6.656093 5.813234 33 H 5.513169 6.108104 5.996184 4.905779 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393467 3.716288 2.719980 37 H 5.619811 6.447356 7.277649 7.658508 7.171681 38 H 7.203199 7.825957 8.373805 8.753994 8.435841 39 H 9.221505 9.674615 9.978338 10.340754 10.172228 40 H 8.333616 8.617189 8.309236 8.278388 8.238847 41 H 5.998309 6.449413 6.271919 6.162919 5.940945 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914474 33 H 5.013459 6.460470 8.788294 8.611401 9.788184 34 H 2.957258 3.082344 4.330642 4.711500 6.048852 35 H 4.911961 5.352012 6.820731 6.401362 7.109073 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206923 7.349714 43 H 3.055406 4.069636 6.033442 6.079952 7.350411 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780758 11.405859 33 H 11.075544 12.195840 12.177293 11.026022 9.778395 34 H 6.957554 8.235214 8.702326 8.003050 6.681380 35 H 8.179937 9.038541 8.959016 7.997426 7.017656 36 H 6.266681 7.325065 7.300056 6.200675 4.911991 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629508 9.736904 9.744163 8.637501 7.372435 43 H 8.475209 9.679300 9.902795 8.966630 7.654541 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093426 5.613450 6.080082 0.000000 35 H 10.079119 8.068062 6.990097 4.187498 0.000000 36 H 8.614022 6.907119 4.888417 3.966268 5.163315 37 H 6.629583 9.734657 9.760877 5.038969 7.636617 38 H 4.579474 11.774135 11.296481 6.834167 8.512016 39 H 2.673054 14.055447 13.177915 9.004516 9.927002 40 H 2.673625 13.260589 11.199741 8.624874 8.188806 41 H 4.594424 10.786816 8.888486 6.298087 6.382698 42 H 11.046235 5.198020 2.576386 4.787133 6.238437 43 H 11.257239 4.795943 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630413 2.244214 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509394 6.336589 4.950424 4.296916 0.000000 41 H 4.093070 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880029 10.713766 8.883999 43 H 3.190409 6.906009 8.539505 10.563579 9.380934 41 42 43 41 H 0.000000 42 H 6.534156 0.000000 43 H 6.999189 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134633954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000015 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3276 1783. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001034 0.000000127 -0.000000441 2 9 0.000000613 0.000001969 -0.000000408 3 9 0.000001415 -0.000000210 0.000000588 4 8 -0.000000594 -0.000000047 -0.000000141 5 1 -0.000000480 -0.000000056 -0.000000210 6 7 0.000000782 -0.000000337 0.000000304 7 7 0.000000013 -0.000000236 0.000000098 8 7 0.000000348 -0.000000626 0.000000263 9 7 -0.000000307 -0.000000226 -0.000000129 10 7 -0.000000448 -0.000000398 -0.000000322 11 6 0.000000184 -0.000000228 0.000000246 12 6 0.000000822 -0.000000707 0.000000705 13 6 0.000000182 -0.000000840 0.000000326 14 6 0.000000013 -0.000000236 0.000000096 15 6 0.000000581 0.000000170 -0.000000001 16 6 0.000000250 0.000000931 -0.000000205 17 6 0.000000757 0.000001529 -0.000000174 18 6 0.000001352 0.000001112 0.000000167 19 6 0.000001453 0.000000855 0.000000321 20 6 0.000001151 0.000000201 0.000000389 21 6 0.000000100 -0.000000353 0.000000234 22 6 -0.000000289 -0.000000072 -0.000000060 23 6 -0.000001187 0.000000132 -0.000000511 24 6 -0.000000712 -0.000000023 -0.000000269 25 6 -0.000000698 -0.000000092 -0.000000207 26 6 -0.000001137 0.000000035 -0.000000447 27 6 -0.000001129 -0.000000025 -0.000000469 28 6 -0.000000580 -0.000000239 -0.000000202 29 6 -0.000000064 -0.000000332 0.000000044 30 6 -0.000000165 -0.000000289 0.000000048 31 6 -0.000000585 -0.000000118 0.000000200 32 1 0.000000034 0.000000102 -0.000000043 33 1 0.000001236 -0.000000862 0.000000754 34 1 -0.000000156 0.000000932 -0.000000382 35 1 0.000001640 0.000001616 0.000000073 36 1 0.000000397 -0.000000603 0.000000343 37 1 -0.000001655 0.000000261 -0.000000723 38 1 -0.000001583 0.000000190 -0.000000672 39 1 -0.000001503 0.000000101 -0.000000607 40 1 0.000000315 -0.000000500 0.000000292 41 1 0.000000236 -0.000000406 0.000000232 42 1 0.000000611 -0.000001021 0.000000576 43 1 -0.000000180 -0.000001181 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000044 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 80 DE= -3.64D-12 DEPred=-3.60D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00124 0.00276 0.00316 0.00878 Eigenvalues --- 0.01207 0.01486 0.01543 0.01654 0.01825 Eigenvalues --- 0.01880 0.01964 0.01996 0.02036 0.02117 Eigenvalues --- 0.02128 0.02163 0.02172 0.02183 0.02214 Eigenvalues --- 0.02227 0.02236 0.02248 0.02314 0.02437 Eigenvalues --- 0.02482 0.02555 0.02604 0.02605 0.02870 Eigenvalues --- 0.02946 0.03788 0.04244 0.05314 0.05665 Eigenvalues --- 0.05738 0.05895 0.06600 0.06720 0.07502 Eigenvalues --- 0.08076 0.08467 0.09200 0.10268 0.12421 Eigenvalues --- 0.13019 0.14487 0.15551 0.15823 0.15886 Eigenvalues --- 0.15965 0.15998 0.16001 0.16018 0.16095 Eigenvalues --- 0.16471 0.17492 0.19351 0.20457 0.21139 Eigenvalues --- 0.21998 0.22383 0.22875 0.22959 0.23966 Eigenvalues --- 0.24058 0.24278 0.24389 0.24673 0.24993 Eigenvalues --- 0.25366 0.25850 0.26269 0.26907 0.28217 Eigenvalues --- 0.29103 0.29876 0.30625 0.31869 0.32298 Eigenvalues --- 0.33249 0.34233 0.34395 0.34963 0.35097 Eigenvalues --- 0.35225 0.35309 0.35371 0.35431 0.35472 Eigenvalues --- 0.35504 0.35647 0.35691 0.35759 0.35847 Eigenvalues --- 0.36001 0.36248 0.36827 0.40411 0.42238 Eigenvalues --- 0.42760 0.42996 0.43559 0.46056 0.46375 Eigenvalues --- 0.46902 0.47742 0.48385 0.49051 0.49687 Eigenvalues --- 0.51320 0.51499 0.51936 0.52902 0.53164 Eigenvalues --- 0.54281 0.56123 0.56827 0.58838 0.60619 Eigenvalues --- 0.64891 0.67485 1.31698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.40631652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.09582 0.82093 0.08325 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 -0.00000 2.77542 R23 2.79718 0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 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2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 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-3.13008 D19 0.00831 0.00000 -0.00000 -0.00000 -0.00000 0.00830 D20 -0.87344 -0.00000 -0.00000 0.00000 -0.00000 -0.87345 D21 -3.02865 0.00000 -0.00000 0.00000 -0.00000 -3.02865 D22 1.18403 -0.00000 -0.00000 0.00000 -0.00000 1.18403 D23 2.24968 -0.00000 -0.00000 0.00000 -0.00000 2.24968 D24 0.09447 -0.00000 -0.00000 0.00000 -0.00000 0.09447 D25 -1.97603 -0.00000 -0.00000 0.00000 0.00000 -1.97603 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 -0.00000 0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 -0.00000 0.00000 -3.14022 D30 1.14689 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 0.00000 -0.00000 -0.00000 -1.35765 D32 -2.66591 0.00000 -0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 -0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 -0.00000 0.00000 -0.00000 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0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 -0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06716 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 -0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 -0.00000 0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 -0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 0.00000 -0.24312 D75 -0.10105 0.00000 0.00001 0.00000 0.00001 -0.10104 D76 3.01425 0.00000 0.00001 0.00000 0.00001 3.01426 D77 1.23576 0.00000 0.00001 0.00000 0.00001 1.23577 D78 -1.93213 0.00000 0.00001 0.00000 0.00001 -1.93212 D79 -2.69642 0.00000 0.00001 0.00000 0.00001 -2.69641 D80 0.41888 0.00000 0.00001 0.00000 0.00001 0.41889 D81 0.00601 -0.00000 -0.00000 0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D85 -3.13151 -0.00000 -0.00001 0.00000 -0.00001 -3.13151 D86 0.01010 -0.00000 -0.00001 0.00000 -0.00000 0.01010 D87 0.01004 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D88 -3.13153 0.00000 -0.00000 0.00000 -0.00000 -3.13154 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.856935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714837 5.283724 7.309065 2 9 0 -1.130378 7.886306 3.768941 3 9 0 3.826257 9.716511 3.933257 4 8 0 3.137651 5.680849 4.877203 5 1 0 3.380823 5.430047 3.960011 6 7 0 5.335951 7.391613 0.973720 7 7 0 4.510253 5.992802 2.527543 8 7 0 5.002902 7.110391 3.114381 9 7 0 2.012579 7.549082 8.470225 10 7 0 -0.431822 9.366593 15.445785 11 6 0 4.730239 6.212087 1.245467 12 6 0 5.485297 7.930079 2.170492 13 6 0 4.930812 7.266223 4.557770 14 6 0 3.525326 6.992674 5.056351 15 6 0 2.377723 8.046680 4.914707 16 6 0 1.040001 7.523722 4.556921 17 6 0 0.084624 8.353352 4.103968 18 6 0 0.277539 9.784786 4.203524 19 6 0 1.553418 10.216485 4.185627 20 6 0 2.587017 9.398805 4.376359 21 6 0 3.030351 7.621054 6.288093 22 6 0 2.280748 6.932596 7.358754 23 6 0 1.075186 5.487423 8.887489 24 6 0 1.326182 6.745621 9.353969 25 6 0 0.940861 7.293136 10.667806 26 6 0 0.253375 6.519224 11.609352 27 6 0 -0.101838 7.047235 12.837611 28 6 0 0.228709 8.370371 13.146673 29 6 0 0.915489 9.153477 12.215195 30 6 0 1.265653 8.614954 10.988944 31 6 0 -0.136875 8.921819 14.418770 32 1 0 4.443827 5.496626 0.488045 33 1 0 5.924462 8.890473 2.396119 34 1 0 0.834946 6.468738 4.676344 35 1 0 -0.580580 10.403739 4.459111 36 1 0 3.635172 8.426711 6.690382 37 1 0 0.561164 4.674031 9.376904 38 1 0 -0.009935 5.491688 11.387322 39 1 0 -0.634215 6.439760 13.560136 40 1 0 1.171462 10.178997 12.455093 41 1 0 1.797489 9.215131 10.261735 42 1 0 5.269819 8.266257 4.808495 43 1 0 5.592497 6.534126 5.027342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743405 5.140102 4.309629 0.981466 0.000000 6 N 7.595542 7.061968 4.055020 4.795458 4.072861 7 N 5.583913 6.078087 4.038550 2.739024 1.908996 8 N 5.634133 6.216720 2.974376 2.937736 2.483905 9 N 2.562965 5.665154 5.345209 4.203081 5.167633 10 N 9.353297 11.791010 12.279739 11.748224 12.726180 11 C 6.835329 6.596799 4.508035 4.001007 3.130696 12 C 6.901050 6.806181 3.008503 4.230456 3.725768 13 C 4.673587 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715682 3.693951 2.418643 2.485166 2.960477 16 C 3.612103 2.337290 3.600070 2.810497 3.196752 17 C 4.727881 1.344100 3.985871 4.130513 4.408102 18 C 5.654181 2.403189 3.559650 5.047413 5.352889 19 C 5.840724 3.578564 2.340825 4.853871 5.128382 20 C 5.127899 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676838 2.908479 3.875471 23 C 1.715246 6.067841 7.070926 4.513709 5.440524 24 C 2.543586 6.207124 6.667884 4.945361 5.920056 25 C 3.989726 7.227463 7.717021 6.399722 7.376925 26 C 4.706889 8.078103 9.050446 7.371822 8.335446 27 C 6.080715 9.165300 10.091704 8.702264 9.672436 28 C 6.768577 9.488061 9.982059 9.169494 10.147714 29 C 6.299528 8.782397 8.796595 8.416844 9.385620 30 C 4.984011 7.642011 7.586359 7.033258 8.001467 31 C 8.198321 10.746078 11.237613 10.595655 11.573777 32 H 7.349764 6.895404 5.482546 4.583093 3.631660 33 H 7.407200 7.256979 2.729028 4.921766 4.570602 34 H 3.018226 2.587543 4.477516 2.442040 2.841391 35 H 6.293309 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680515 8.106832 5.281976 6.153435 38 H 4.432862 8.064076 9.387683 7.233583 8.164924 39 H 6.777194 9.909903 11.104491 9.497170 10.454782 40 H 7.123241 9.273841 8.937758 9.029045 9.979991 41 H 4.917423 7.245313 6.664602 6.578782 7.519676 42 H 5.271266 6.495195 2.225567 3.351894 3.511740 43 H 4.669691 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703770 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889110 12.317396 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971077 3.803242 3.318038 3.608690 10.979039 16 C 5.595710 4.301713 4.237493 4.032431 11.141354 17 C 6.188686 5.257709 5.168529 4.840254 11.398692 18 C 6.461149 5.924856 5.537841 5.119909 11.272377 19 C 5.709975 5.415867 4.763857 5.067904 11.465367 20 C 4.812838 4.326408 3.558922 4.528928 11.473735 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578333 2.458342 5.386331 26 C 11.819912 10.043773 9.750488 3.742930 4.826511 27 C 13.055269 11.343752 10.981965 4.878183 3.505835 28 C 13.237170 11.694032 11.181563 5.072068 2.591268 29 C 12.207186 10.805683 10.183612 4.219299 3.506762 30 C 10.879733 9.433896 8.845308 2.835123 4.828024 31 C 14.596668 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348260 14.523182 34 H 5.900862 4.283893 4.497032 4.116734 11.224220 35 H 7.498413 7.007417 6.620401 5.564403 11.036521 36 H 6.053454 4.900909 4.048600 2.563374 9.699531 37 H 10.039788 8.015497 8.055065 3.345831 7.735468 38 H 11.858807 9.958860 9.807664 4.102789 5.627077 39 H 13.963050 12.181273 11.888676 5.843227 3.487547 40 H 12.527346 11.279539 10.552022 4.848000 3.489235 41 H 10.105105 8.806827 8.111058 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119050 43 H 4.151258 2.777278 2.083056 5.069458 12.363626 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128740 5.061702 3.899323 2.590035 1.480202 17 C 5.859845 5.751935 4.987317 3.820590 2.451459 18 C 6.429683 5.890153 5.302980 4.367072 2.817369 19 C 5.896774 4.974746 4.499925 3.878084 2.432918 20 C 4.954902 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870356 2.617946 2.687740 23 C 8.502062 8.398434 6.064359 4.790259 4.901979 24 C 8.810225 8.384719 6.022284 4.833920 4.744000 25 C 10.213154 9.657222 7.297463 6.185318 5.977503 26 C 11.293660 10.883731 8.494777 7.339730 7.187785 27 C 12.586669 12.074059 9.691815 8.585296 8.361789 28 C 12.905839 12.177936 9.853840 8.844153 8.514006 29 C 11.980777 11.102968 8.849898 7.920187 7.527300 30 C 10.616612 9.799976 7.524125 6.552371 6.201289 31 C 14.302704 13.513425 11.209895 10.236611 9.869968 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431098 34 H 5.197123 5.480928 4.174465 2.767139 2.219658 35 H 7.490144 6.939138 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266448 9.315648 7.002666 5.729707 5.880973 38 H 11.218085 11.004238 8.614100 7.404878 7.356876 39 H 13.434295 13.015124 10.615798 9.482713 9.295020 40 H 12.411969 11.377162 9.218713 8.392539 7.928383 41 H 9.945470 8.984403 6.793465 5.917834 5.503876 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652116 2.647955 22 C 3.120761 4.175540 4.701415 4.624031 3.882095 23 C 4.785558 5.663642 6.406489 6.685824 6.159126 24 C 4.868162 5.629278 6.071511 6.229790 5.779765 25 C 6.116037 6.703817 6.959544 7.137215 6.835640 26 C 7.166909 7.728085 8.093872 8.394733 8.127365 27 C 8.372614 8.832736 9.065626 9.361669 9.184368 28 C 8.669420 9.043869 9.054439 9.244638 9.139896 29 C 7.830757 8.192834 8.061786 8.124709 8.018824 30 C 6.527834 6.990433 6.956061 6.995200 6.788718 31 C 10.029744 10.332828 10.260004 10.452294 10.416195 32 H 5.678988 6.343377 7.039251 6.656099 5.813237 33 H 5.513169 6.108106 5.996186 4.905780 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619809 6.447352 7.277645 7.658506 7.171681 38 H 7.203187 7.825938 8.373785 8.753981 8.435835 39 H 9.221488 9.674589 9.978310 10.340735 10.172219 40 H 8.333599 8.617162 8.309205 8.278367 8.238837 41 H 5.998296 6.449392 6.271896 6.162902 5.940938 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049778 9.480733 10.914474 33 H 5.013458 6.460470 8.788294 8.611402 9.788185 34 H 2.957257 3.082342 4.330640 4.711492 6.048840 35 H 4.911958 5.352005 6.820723 6.401344 7.109045 36 H 1.084771 2.124516 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206926 7.349718 43 H 3.055406 4.069637 6.033442 6.079957 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647949 12.780758 11.405859 33 H 11.075546 12.195843 12.177296 11.026025 9.778397 34 H 6.957542 8.235199 8.702311 8.003036 6.681367 35 H 8.179908 9.038506 8.958977 7.997388 7.017624 36 H 6.266684 7.325068 7.300059 6.200679 4.911994 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736910 9.744170 8.637508 7.372440 43 H 8.475218 9.679310 9.902806 8.966640 7.654549 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093409 5.613454 6.080082 0.000000 35 H 10.079076 8.068072 6.990099 4.187498 0.000000 36 H 8.614026 6.907120 4.888417 3.966268 5.163311 37 H 6.629583 9.734657 9.760876 5.038967 7.636611 38 H 4.579474 11.774135 11.296483 6.834155 8.511991 39 H 2.673054 14.055446 13.177918 9.004501 9.926967 40 H 2.673625 13.260588 11.199744 8.624860 8.188766 41 H 4.594424 10.786816 8.888488 6.298076 6.382668 42 H 11.046242 5.198020 2.576386 4.787132 6.238435 43 H 11.257251 4.795942 3.547662 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328815 4.695334 2.451466 0.000000 40 H 6.509398 6.336589 4.950424 4.296916 0.000000 41 H 4.093073 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880033 10.713773 8.884006 43 H 3.190408 6.906009 8.539512 10.563590 9.380945 41 42 43 41 H 0.000000 42 H 6.534161 0.000000 43 H 6.999196 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137898154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2854 1855. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001091 0.000000191 -0.000000470 2 9 0.000000578 0.000001965 -0.000000469 3 9 0.000001398 -0.000000218 0.000000620 4 8 -0.000000563 -0.000000055 -0.000000133 5 1 -0.000000493 -0.000000050 -0.000000218 6 7 0.000000795 -0.000000423 0.000000486 7 7 -0.000000095 -0.000000348 0.000000072 8 7 0.000000359 -0.000000591 0.000000349 9 7 -0.000000186 -0.000000224 -0.000000064 10 7 -0.000000437 -0.000000323 -0.000000095 11 6 0.000000278 -0.000000117 0.000000129 12 6 0.000000841 -0.000000632 0.000000468 13 6 0.000000184 -0.000000818 0.000000390 14 6 0.000000012 -0.000000295 0.000000130 15 6 0.000000460 0.000000254 0.000000100 16 6 0.000000324 0.000000880 -0.000000142 17 6 0.000000795 0.000001430 -0.000000167 18 6 0.000001351 0.000001240 0.000000070 19 6 0.000001513 0.000000733 0.000000341 20 6 0.000001178 0.000000205 0.000000406 21 6 0.000000101 -0.000000275 0.000000152 22 6 -0.000000331 -0.000000106 -0.000000124 23 6 -0.000001249 0.000000117 -0.000000502 24 6 -0.000000731 -0.000000056 -0.000000268 25 6 -0.000000709 -0.000000108 -0.000000226 26 6 -0.000001186 0.000000036 -0.000000418 27 6 -0.000001081 -0.000000018 -0.000000457 28 6 -0.000000557 -0.000000195 -0.000000147 29 6 -0.000000094 -0.000000381 0.000000067 30 6 -0.000000159 -0.000000226 0.000000066 31 6 -0.000000550 -0.000000255 -0.000000113 32 1 0.000000040 0.000000092 -0.000000005 33 1 0.000001240 -0.000000890 0.000000768 34 1 -0.000000159 0.000000972 -0.000000383 35 1 0.000001594 0.000001628 0.000000044 36 1 0.000000386 -0.000000619 0.000000346 37 1 -0.000001652 0.000000280 -0.000000724 38 1 -0.000001582 0.000000196 -0.000000675 39 1 -0.000001473 0.000000090 -0.000000604 40 1 0.000000322 -0.000000498 0.000000285 41 1 0.000000204 -0.000000401 0.000000223 42 1 0.000000617 -0.000001007 0.000000568 43 1 -0.000000192 -0.000001179 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000039 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 81 DE= -2.14D-11 DEPred=-8.86D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00083 0.00222 0.00241 0.00334 0.00869 Eigenvalues --- 0.01191 0.01415 0.01551 0.01631 0.01829 Eigenvalues --- 0.01873 0.01963 0.01996 0.02039 0.02117 Eigenvalues --- 0.02129 0.02151 0.02173 0.02179 0.02210 Eigenvalues --- 0.02228 0.02235 0.02254 0.02317 0.02433 Eigenvalues --- 0.02477 0.02550 0.02581 0.02604 0.02788 Eigenvalues --- 0.02864 0.03775 0.04375 0.05309 0.05669 Eigenvalues --- 0.05727 0.05861 0.06594 0.06723 0.07510 Eigenvalues --- 0.07992 0.08476 0.09192 0.10117 0.12507 Eigenvalues --- 0.12878 0.14338 0.15521 0.15766 0.15866 Eigenvalues --- 0.15960 0.15998 0.16001 0.16018 0.16098 Eigenvalues --- 0.16430 0.17471 0.19064 0.20373 0.21048 Eigenvalues --- 0.21917 0.22198 0.22816 0.22931 0.23984 Eigenvalues --- 0.24059 0.24263 0.24327 0.24687 0.24992 Eigenvalues --- 0.25327 0.25858 0.26124 0.26535 0.28122 Eigenvalues --- 0.29129 0.29839 0.30467 0.31782 0.32261 Eigenvalues --- 0.33241 0.34251 0.34424 0.34939 0.34976 Eigenvalues --- 0.35142 0.35312 0.35362 0.35411 0.35470 Eigenvalues --- 0.35484 0.35615 0.35666 0.35760 0.35842 Eigenvalues --- 0.36002 0.36237 0.36810 0.40355 0.42150 Eigenvalues --- 0.42358 0.42767 0.43295 0.46054 0.46274 Eigenvalues --- 0.46868 0.47691 0.48345 0.48692 0.49693 Eigenvalues --- 0.51189 0.51509 0.51903 0.52893 0.53142 Eigenvalues --- 0.54277 0.56150 0.56769 0.58798 0.60610 Eigenvalues --- 0.64835 0.67519 1.31965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.89475939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50141 0.49859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 -0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 -0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 -0.00000 0.00000 0.00000 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2.12062 A59 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 -0.00000 0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D5 -0.81198 -0.00000 -0.00000 0.00000 0.00000 -0.81197 D6 1.73867 -0.00000 -0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 -0.00000 0.00000 0.00000 2.95992 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00000 0.00000 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-0.92706 D37 2.85159 -0.00000 0.00000 -0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 -0.00000 -0.00000 0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 0.00000 -0.00000 2.45189 D42 -0.07203 0.00000 -0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 0.00000 -2.35890 D46 0.21241 -0.00000 -0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 -0.00000 0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 -0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 -0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 -0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 -0.00000 -0.00000 0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 -0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 -0.00000 0.00000 -0.00000 -2.06715 D59 -0.20897 -0.00000 -0.00000 0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 -0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 -0.00001 0.00000 -0.00000 -0.10104 D76 3.01426 -0.00000 -0.00001 0.00000 -0.00000 3.01426 D77 1.23577 -0.00000 -0.00000 0.00000 -0.00000 1.23577 D78 -1.93212 -0.00000 -0.00000 0.00000 -0.00000 -1.93212 D79 -2.69641 -0.00000 -0.00000 0.00000 -0.00000 -2.69642 D80 0.41889 -0.00000 -0.00000 0.00000 -0.00000 0.41888 D81 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13151 0.00000 0.00000 0.00000 0.00001 -3.13151 D86 0.01010 0.00000 0.00000 0.00000 0.00001 0.01011 D87 0.01004 0.00000 0.00000 0.00000 0.00001 0.01004 D88 -3.13154 -0.00000 0.00000 0.00000 0.00001 -3.13153 D89 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 -0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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=-3.167037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714831 5.283727 7.309063 2 9 0 -1.130376 7.886309 3.768932 3 9 0 3.826260 9.716512 3.933261 4 8 0 3.137648 5.680850 4.877203 5 1 0 3.380824 5.430046 3.960012 6 7 0 5.335950 7.391611 0.973722 7 7 0 4.510257 5.992799 2.527546 8 7 0 5.002903 7.110389 3.114383 9 7 0 2.012577 7.549083 8.470225 10 7 0 -0.431815 9.366589 15.445789 11 6 0 4.730243 6.212084 1.245470 12 6 0 5.485295 7.930079 2.170494 13 6 0 4.930812 7.266222 4.557772 14 6 0 3.525324 6.992675 5.056351 15 6 0 2.377723 8.046681 4.914706 16 6 0 1.040001 7.523724 4.556918 17 6 0 0.084625 8.353354 4.103962 18 6 0 0.277540 9.784788 4.203518 19 6 0 1.553420 10.216487 4.185624 20 6 0 2.587018 9.398806 4.376359 21 6 0 3.030348 7.621056 6.288093 22 6 0 2.280745 6.932598 7.358753 23 6 0 1.075181 5.487425 8.887487 24 6 0 1.326180 6.745622 9.353968 25 6 0 0.940860 7.293136 10.667806 26 6 0 0.253381 6.519222 11.609355 27 6 0 -0.101830 7.047231 12.837615 28 6 0 0.228711 8.370369 13.146675 29 6 0 0.915486 9.153477 12.215194 30 6 0 1.265648 8.614955 10.988942 31 6 0 -0.136870 8.921816 14.418773 32 1 0 4.443832 5.496621 0.488048 33 1 0 5.924456 8.890474 2.396119 34 1 0 0.834945 6.468740 4.676341 35 1 0 -0.580579 10.403742 4.459101 36 1 0 3.635170 8.426712 6.690382 37 1 0 0.561157 4.674033 9.376901 38 1 0 -0.009925 5.491685 11.387326 39 1 0 -0.634203 6.439754 13.560142 40 1 0 1.171455 10.178999 12.455091 41 1 0 1.797479 9.215134 10.261732 42 1 0 5.269819 8.266256 4.808497 43 1 0 5.592495 6.534124 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845357 4.930349 4.201403 0.000000 5 H 3.743405 5.140103 4.309631 0.981466 0.000000 6 N 7.595540 7.061962 4.055022 4.795456 4.072860 7 N 5.583914 6.078089 4.038555 2.739025 1.908997 8 N 5.634132 6.216719 2.974378 2.937736 2.483904 9 N 2.562965 5.665159 5.345207 4.203080 5.167633 10 N 9.353297 11.791022 12.279737 11.748223 12.726179 11 C 6.835328 6.596798 4.508040 4.001007 3.130696 12 C 6.901048 6.806175 3.008503 4.230455 3.725766 13 C 4.673587 6.143677 2.759342 2.414721 2.476150 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960478 16 C 3.612102 2.337290 3.600071 2.810497 3.196754 17 C 4.727881 1.344100 3.985871 4.130512 4.408104 18 C 5.654181 2.403188 3.559650 5.047412 5.352890 19 C 5.840723 3.578564 2.340826 4.853871 5.128384 20 C 5.127898 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043027 4.676836 2.908478 3.875471 23 C 1.715246 6.067844 7.070925 4.513708 5.440523 24 C 2.543586 6.207129 6.667882 4.945360 5.920056 25 C 3.989726 7.227470 7.717019 6.399721 7.376925 26 C 4.706889 8.078115 9.050445 7.371821 8.335446 27 C 6.080715 9.165313 10.091703 8.702263 9.672435 28 C 6.768577 9.488071 9.982057 9.169493 10.147713 29 C 6.299528 8.782403 8.796592 8.416844 9.385620 30 C 4.984011 7.642015 7.586356 7.033258 8.001467 31 C 8.198321 10.746089 11.237611 10.595654 11.573776 32 H 7.349763 6.895405 5.482552 4.583093 3.631660 33 H 7.407198 7.256970 2.729024 4.921764 4.570600 34 H 3.018225 2.587543 4.477517 2.442040 2.841392 35 H 6.293310 2.667598 4.490994 6.025424 6.378044 36 H 3.734813 5.615811 3.049888 3.327898 4.061972 37 H 2.445127 6.680517 8.106831 5.281976 6.153435 38 H 4.432862 8.064091 9.387682 7.233582 8.164923 39 H 6.777193 9.909919 11.104490 9.497169 10.454781 40 H 7.123241 9.273845 8.937755 9.029044 9.979991 41 H 4.917423 7.245313 6.664598 6.578782 7.519677 42 H 5.271266 6.495195 2.225567 3.351894 3.511739 43 H 4.669691 6.972016 3.800553 2.603247 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631430 6.149760 0.000000 10 N 15.703769 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317395 14 C 4.483902 2.892179 2.443018 3.775252 11.368150 15 C 4.971075 3.803245 3.318038 3.608691 10.979042 16 C 5.595707 4.301716 4.237493 4.032433 11.141360 17 C 6.188681 5.257712 5.168528 4.840258 11.398701 18 C 6.461145 5.924859 5.537840 5.119914 11.272388 19 C 5.709972 5.415871 4.763857 5.067907 11.465373 20 C 4.812837 4.326412 3.558923 4.528929 11.473738 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045436 1.298976 8.870312 23 C 9.187370 7.245965 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251467 1.377567 6.860779 25 C 10.644331 8.983057 8.578332 2.458343 5.386331 26 C 11.819910 10.043773 9.750487 3.742930 4.826511 27 C 13.055268 11.343752 10.981964 4.878183 3.505835 28 C 13.237169 11.694032 11.181562 5.072068 2.591268 29 C 12.207186 10.805683 10.183612 4.219299 3.506762 30 C 10.879732 9.433897 8.845308 2.835123 4.828024 31 C 14.596667 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348258 14.523180 34 H 5.900858 4.283895 4.497032 4.116736 11.224225 35 H 7.498408 7.007420 6.620401 5.564409 11.036535 36 H 6.053453 4.900910 4.048601 2.563374 9.699530 37 H 10.039786 8.015497 8.055065 3.345832 7.735468 38 H 11.858805 9.958859 9.807662 4.102789 5.627077 39 H 13.963049 12.181273 11.888675 5.843227 3.487547 40 H 12.527346 11.279540 10.552023 4.848000 3.489234 41 H 10.105105 8.806829 8.111059 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119049 43 H 4.151259 2.777276 2.083056 5.069456 12.363622 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728995 4.147445 2.693470 1.564603 0.000000 16 C 5.128740 5.061698 3.899323 2.590035 1.480202 17 C 5.859845 5.751930 4.987316 3.820589 2.451459 18 C 6.429683 5.890147 5.302980 4.367072 2.817369 19 C 5.896775 4.974742 4.499926 3.878085 2.432919 20 C 4.954904 3.927214 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179170 3.870356 2.617946 2.687741 23 C 8.502061 8.398432 6.064358 4.790259 4.901979 24 C 8.810224 8.384717 6.022283 4.833920 4.744001 25 C 10.213154 9.657220 7.297462 6.185318 5.977505 26 C 11.293660 10.883729 8.494774 7.339730 7.187787 27 C 12.586669 12.074057 9.691813 8.585295 8.361792 28 C 12.905839 12.177934 9.853839 8.844153 8.514008 29 C 11.980777 11.102966 8.849897 7.920186 7.527301 30 C 10.616613 9.799975 7.524125 6.552371 6.201289 31 C 14.302704 13.513424 11.209894 10.236610 9.869971 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053925 4.431093 34 H 5.197123 5.480924 4.174465 2.767139 2.219658 35 H 7.490144 6.939132 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315646 7.002666 5.729706 5.880973 38 H 11.218084 11.004236 8.614097 7.404877 7.356880 39 H 13.434294 13.015122 10.615794 9.482713 9.295024 40 H 12.411970 11.377161 9.218713 8.392539 7.928383 41 H 9.945471 8.984402 6.793466 5.917834 5.503876 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882095 23 C 4.785560 5.663644 6.406491 6.685826 6.159126 24 C 4.868165 5.629282 6.071516 6.229793 5.779766 25 C 6.116040 6.703823 6.959550 7.137219 6.835641 26 C 7.166915 7.728094 8.093882 8.394740 8.127368 27 C 8.372620 8.832746 9.065637 9.361676 9.184371 28 C 8.669425 9.043877 9.054448 9.244644 9.139898 29 C 7.830759 8.192839 8.061791 8.124712 8.018824 30 C 6.527836 6.990436 6.956065 6.995202 6.788718 31 C 10.029749 10.332837 10.260014 10.452301 10.416197 32 H 5.678989 6.343378 7.039253 6.656102 5.813241 33 H 5.513163 6.108097 5.996178 4.905772 3.913853 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619810 6.447354 7.277647 7.658508 7.171681 38 H 7.203194 7.825949 8.373797 8.753989 8.435839 39 H 9.221496 9.674601 9.978323 10.340744 10.172223 40 H 8.333601 8.617164 8.309208 8.278368 8.238837 41 H 5.998295 6.449392 6.271895 6.162902 5.940936 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049778 9.480733 10.914474 33 H 5.013456 6.460468 8.788292 8.611399 9.788183 34 H 2.957257 3.082343 4.330641 4.711494 6.048843 35 H 4.911960 5.352008 6.820727 6.401350 7.109055 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206926 7.349718 43 H 3.055406 4.069636 6.033441 6.079955 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647949 12.780758 11.405860 33 H 11.075543 12.195840 12.177293 11.026023 9.778395 34 H 6.957547 8.235205 8.702315 8.003038 6.681368 35 H 8.179922 9.038521 8.958990 7.997396 7.017630 36 H 6.266683 7.325068 7.300059 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629511 9.736908 9.744169 8.637508 7.372441 43 H 8.475213 9.679305 9.902803 8.966639 7.654549 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093413 5.613455 6.080076 0.000000 35 H 10.079089 8.068073 6.990090 4.187498 0.000000 36 H 8.614026 6.907121 4.888415 3.966268 5.163313 37 H 6.629583 9.734656 9.760874 5.038968 7.636614 38 H 4.579474 11.774134 11.296480 6.834162 8.512006 39 H 2.673054 14.055446 13.177915 9.004508 9.926984 40 H 2.673625 13.260590 11.199743 8.624860 8.188772 41 H 4.594424 10.786817 8.888487 6.298075 6.382669 42 H 11.046241 5.198020 2.576386 4.787132 6.238436 43 H 11.257248 4.795941 3.547665 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630414 2.244214 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509399 6.336589 4.950424 4.296916 0.000000 41 H 4.093074 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880030 10.713770 8.884007 43 H 3.190409 6.906008 8.539506 10.563584 9.380945 41 42 43 41 H 0.000000 42 H 6.534163 0.000000 43 H 6.999198 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136943822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000009 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1210 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2854 1855. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 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 -0.000001046 0.000000118 -0.000000448 2 9 0.000000528 0.000001956 -0.000000435 3 9 0.000001332 -0.000000231 0.000000578 4 8 -0.000000473 -0.000000121 -0.000000257 5 1 -0.000000549 -0.000000015 -0.000000140 6 7 0.000000794 -0.000000460 0.000000512 7 7 -0.000000171 -0.000000336 0.000000040 8 7 0.000000375 -0.000000568 0.000000438 9 7 -0.000000230 -0.000000169 -0.000000065 10 7 -0.000000535 -0.000000243 0.000000047 11 6 0.000000262 -0.000000071 0.000000069 12 6 0.000000902 -0.000000667 0.000000390 13 6 0.000000183 -0.000000807 0.000000417 14 6 -0.000000039 -0.000000268 0.000000113 15 6 0.000000459 0.000000265 0.000000137 16 6 0.000000350 0.000000927 -0.000000189 17 6 0.000000830 0.000001257 -0.000000155 18 6 0.000001348 0.000001388 0.000000084 19 6 0.000001630 0.000000738 0.000000350 20 6 0.000001168 0.000000192 0.000000373 21 6 0.000000107 -0.000000263 0.000000119 22 6 -0.000000376 -0.000000151 -0.000000106 23 6 -0.000001192 0.000000139 -0.000000554 24 6 -0.000000757 -0.000000047 -0.000000231 25 6 -0.000000658 -0.000000077 -0.000000228 26 6 -0.000001197 0.000000043 -0.000000467 27 6 -0.000001120 0.000000146 -0.000000351 28 6 -0.000000613 -0.000000180 -0.000000066 29 6 -0.000000152 -0.000000389 0.000000215 30 6 -0.000000124 -0.000000327 0.000000057 31 6 -0.000000414 -0.000000407 -0.000000450 32 1 0.000000015 0.000000088 0.000000010 33 1 0.000001249 -0.000000897 0.000000813 34 1 -0.000000164 0.000000984 -0.000000401 35 1 0.000001582 0.000001614 0.000000101 36 1 0.000000397 -0.000000610 0.000000367 37 1 -0.000001639 0.000000283 -0.000000724 38 1 -0.000001593 0.000000197 -0.000000694 39 1 -0.000001494 0.000000121 -0.000000642 40 1 0.000000333 -0.000000539 0.000000283 41 1 0.000000249 -0.000000414 0.000000207 42 1 0.000000601 -0.000000993 0.000000570 43 1 -0.000000160 -0.000001201 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000045 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 82 DE= 3.14D-11 DEPred=-3.17D-12 R=-9.91D+00 Trust test=-9.91D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00083 0.00214 0.00269 0.00318 0.00807 Eigenvalues --- 0.01198 0.01475 0.01538 0.01620 0.01826 Eigenvalues --- 0.01880 0.01955 0.01998 0.02027 0.02118 Eigenvalues --- 0.02131 0.02160 0.02173 0.02184 0.02214 Eigenvalues --- 0.02230 0.02236 0.02250 0.02317 0.02438 Eigenvalues --- 0.02470 0.02548 0.02579 0.02614 0.02874 Eigenvalues --- 0.02923 0.03820 0.04030 0.05301 0.05669 Eigenvalues --- 0.05718 0.05891 0.06606 0.06719 0.07514 Eigenvalues --- 0.07982 0.08440 0.09213 0.10244 0.12416 Eigenvalues --- 0.12848 0.14386 0.15482 0.15785 0.15864 Eigenvalues --- 0.15964 0.16000 0.16002 0.16017 0.16083 Eigenvalues --- 0.16409 0.17522 0.18703 0.20497 0.21077 Eigenvalues --- 0.21943 0.22341 0.22842 0.22921 0.23875 Eigenvalues --- 0.24030 0.24164 0.24368 0.24680 0.24993 Eigenvalues --- 0.25250 0.25864 0.25973 0.26425 0.27962 Eigenvalues --- 0.29091 0.29870 0.30486 0.31851 0.32260 Eigenvalues --- 0.33253 0.34273 0.34388 0.34937 0.34983 Eigenvalues --- 0.35183 0.35326 0.35373 0.35417 0.35468 Eigenvalues --- 0.35492 0.35614 0.35686 0.35776 0.35856 Eigenvalues --- 0.36004 0.36256 0.36851 0.40499 0.42200 Eigenvalues --- 0.42577 0.42775 0.44268 0.46036 0.46085 Eigenvalues --- 0.46867 0.47586 0.48280 0.48591 0.49718 Eigenvalues --- 0.51056 0.51514 0.51876 0.52903 0.53412 Eigenvalues --- 0.54205 0.56200 0.56918 0.58774 0.60631 Eigenvalues --- 0.64851 0.67582 1.34734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.83600713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46359 0.53641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 -0.00000 0.00000 3.29566 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 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1.79667 0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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0.00000 2.12062 A59 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 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0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.599180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714801 5.283737 7.309056 2 9 0 -1.130374 7.886275 3.768882 3 9 0 3.826245 9.716515 3.933257 4 8 0 3.137651 5.680853 4.877209 5 1 0 3.380828 5.430050 3.960019 6 7 0 5.335977 7.391615 0.973738 7 7 0 4.510265 5.992809 2.527558 8 7 0 5.002909 7.110398 3.114397 9 7 0 2.012563 7.549088 8.470225 10 7 0 -0.431761 9.366574 15.445817 11 6 0 4.730262 6.212091 1.245483 12 6 0 5.485312 7.930084 2.170510 13 6 0 4.930806 7.266235 4.557785 14 6 0 3.525317 6.992681 5.056355 15 6 0 2.377709 8.046680 4.914698 16 6 0 1.039995 7.523711 4.556898 17 6 0 0.084619 8.353332 4.103924 18 6 0 0.277523 9.784768 4.203472 19 6 0 1.553399 10.216475 4.185592 20 6 0 2.587001 9.398803 4.376344 21 6 0 3.030328 7.621064 6.288090 22 6 0 2.280723 6.932606 7.358749 23 6 0 1.075157 5.487434 8.887483 24 6 0 1.326165 6.745629 9.353968 25 6 0 0.940856 7.293139 10.667810 26 6 0 0.253357 6.519233 11.609351 27 6 0 -0.101840 7.047238 12.837617 28 6 0 0.228737 8.370364 13.146692 29 6 0 0.915531 9.153464 12.215219 30 6 0 1.265678 8.614946 10.988961 31 6 0 -0.136828 8.921806 14.418796 32 1 0 4.443856 5.496627 0.488060 33 1 0 5.924475 8.890478 2.396139 34 1 0 0.834945 6.468727 4.676324 35 1 0 -0.580604 10.403717 4.459041 36 1 0 3.635142 8.426726 6.690381 37 1 0 0.561133 4.674043 9.376896 38 1 0 -0.009977 5.491705 11.387310 39 1 0 -0.634228 6.439768 13.560138 40 1 0 1.171527 10.178977 12.455126 41 1 0 1.797525 9.215119 10.261756 42 1 0 5.269805 8.266271 4.808510 43 1 0 5.592491 6.534142 5.027364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234602 0.000000 3 F 5.958501 5.286291 0.000000 4 O 2.845361 4.930346 4.201402 0.000000 5 H 3.743408 5.140090 4.309629 0.981466 0.000000 6 N 7.595545 7.061955 4.055022 4.795459 4.072863 7 N 5.583916 6.078068 4.038548 2.739023 1.908997 8 N 5.634137 6.216711 2.974376 2.937736 2.483907 9 N 2.562965 5.665189 5.345209 4.203081 5.167633 10 N 9.353297 11.791105 12.279744 11.748222 12.726179 11 C 6.835332 6.596780 4.508034 4.001008 3.130697 12 C 6.901054 6.806175 3.008507 4.230458 3.725770 13 C 4.673593 6.143673 2.759341 2.414720 2.476153 14 C 3.357546 4.912388 2.961618 1.379591 1.914327 15 C 3.715676 3.693951 2.418643 2.485167 2.960476 16 C 3.612093 2.337290 3.600071 2.810496 3.196746 17 C 4.727872 1.344100 3.985871 4.130510 4.408093 18 C 5.654174 2.403189 3.559650 5.047412 5.352882 19 C 5.840717 3.578564 2.340825 4.853871 5.128377 20 C 5.127894 4.059019 1.353881 3.791732 4.068721 21 C 2.869857 4.871159 3.251098 2.401359 3.216102 22 C 1.743991 5.043037 4.676835 2.908479 3.875471 23 C 1.715246 6.067856 7.070924 4.513711 5.440525 24 C 2.543586 6.207160 6.667883 4.945361 5.920057 25 C 3.989726 7.227518 7.717022 6.399721 7.376925 26 C 4.706890 8.078148 9.050445 7.371823 8.335448 27 C 6.080716 9.165360 10.091705 8.702264 9.672436 28 C 6.768578 9.488142 9.982062 9.169493 10.147713 29 C 6.299528 8.782488 8.796600 8.416842 9.385618 30 C 4.984011 7.642092 7.586363 7.033256 8.001465 31 C 8.198322 10.746168 11.237617 10.595653 11.573776 32 H 7.349765 6.895379 5.482544 4.583093 3.631661 33 H 7.407205 7.256979 2.729036 4.921768 4.570605 34 H 3.018215 2.587542 4.477517 2.442039 2.841385 35 H 6.293303 2.667598 4.490993 6.025424 6.378036 36 H 3.734815 5.615816 3.049886 3.327898 4.061972 37 H 2.445126 6.680528 8.106830 5.281978 6.153437 38 H 4.432863 8.064100 9.387680 7.233586 8.164927 39 H 6.777195 9.909956 11.104491 9.497172 10.454783 40 H 7.123241 9.273946 8.937765 9.029042 9.979989 41 H 4.917422 7.245401 6.664608 6.578778 7.519674 42 H 5.271271 6.495192 2.225565 3.351894 3.511741 43 H 4.669701 6.972012 3.800551 2.603246 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201658 6.631426 6.149756 0.000000 10 N 15.703768 14.236830 13.663451 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320801 2.198007 1.339970 7.203578 14.605102 13 C 3.609055 2.433165 1.453565 4.889103 12.317377 14 C 4.483904 2.892176 2.443018 3.775251 11.368147 15 C 4.971079 3.803238 3.318038 3.608698 10.979058 16 C 5.595708 4.301704 4.237490 4.032451 11.141399 17 C 6.188677 5.257693 5.168522 4.840285 11.398765 18 C 6.461139 5.924842 5.537834 5.119942 11.272457 19 C 5.709968 5.415856 4.763852 5.067925 11.465421 20 C 4.812837 4.326402 3.558920 4.528938 11.473761 21 C 5.797499 4.356952 3.771496 2.408887 9.944689 22 C 7.093210 5.403192 5.045436 1.298976 8.870312 23 C 9.187374 7.245965 7.168665 2.302879 7.767257 24 C 9.312579 7.570013 7.251465 1.377567 6.860779 25 C 10.644332 8.983053 8.578328 2.458342 5.386331 26 C 11.819913 10.043772 9.750485 3.742930 4.826511 27 C 13.055270 11.343749 10.981960 4.878183 3.505834 28 C 13.237169 11.694026 11.181554 5.072068 2.591268 29 C 12.207184 10.805676 10.183601 4.219299 3.506762 30 C 10.879731 9.433890 8.845298 2.835123 4.828024 31 C 14.596666 13.098704 12.549403 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592947 16.201316 33 H 2.148521 3.227034 2.129287 7.348258 14.523171 34 H 5.900860 4.283885 4.497030 4.116752 11.224262 35 H 7.498402 7.007403 6.620395 5.564442 11.036624 36 H 6.053453 4.900907 4.048600 2.563368 9.699520 37 H 10.039791 8.015499 8.055066 3.345831 7.735469 38 H 11.858810 9.958861 9.807665 4.102790 5.627076 39 H 13.963051 12.181272 11.888673 5.843227 3.487546 40 H 12.527342 11.279530 10.552008 4.847999 3.489235 41 H 10.105102 8.806819 8.111046 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.952993 12.119028 43 H 4.151258 2.777281 2.083056 5.069447 12.363593 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612257 1.516180 0.000000 15 C 4.728992 4.147451 2.693471 1.564604 0.000000 16 C 5.128732 5.061702 3.899321 2.590034 1.480202 17 C 5.859830 5.751931 4.987313 3.820589 2.451459 18 C 6.429667 5.890149 5.302979 4.367073 2.817370 19 C 5.896762 4.974743 4.499925 3.878084 2.432919 20 C 4.954896 3.927218 3.173986 2.670632 1.470328 21 C 5.504804 4.803842 2.594547 1.468690 1.579008 22 C 6.625059 6.179173 3.870355 2.617946 2.687742 23 C 8.502063 8.398435 6.064358 4.790260 4.901979 24 C 8.810225 8.384718 6.022278 4.833920 4.744006 25 C 10.213154 9.657219 7.297453 6.185316 5.977514 26 C 11.293661 10.883730 8.494771 7.339730 7.187792 27 C 12.586670 12.074057 9.691806 8.585294 8.361800 28 C 12.905838 12.177930 9.853825 8.844151 8.514022 29 C 11.980774 11.102960 8.849879 7.920183 7.527319 30 C 10.616610 9.799969 7.524108 6.552367 6.201307 31 C 14.302703 13.513418 11.209878 10.236607 9.869986 32 H 1.080558 3.136397 4.464448 4.893997 5.510613 33 H 3.150224 1.079875 2.880670 4.053930 4.431104 34 H 5.197118 5.480929 4.174464 2.767138 2.219658 35 H 7.490127 6.939133 6.342648 5.371270 3.809838 36 H 5.979198 4.909074 2.751990 2.176830 2.208760 37 H 9.266451 9.315650 7.002666 5.729707 5.880973 38 H 11.218088 11.004240 8.614100 7.404879 7.356878 39 H 13.434296 13.015122 10.615790 9.482713 9.295029 40 H 12.411966 11.377152 9.218690 8.392534 7.928406 41 H 9.945467 8.984394 6.793444 5.917829 5.503898 42 H 4.148002 2.668052 1.085291 2.174098 2.902364 43 H 3.892272 3.181471 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639684 3.739518 4.074945 3.652119 2.647955 22 C 3.120767 4.175551 4.701427 4.624038 3.882097 23 C 4.785564 5.663653 6.406500 6.685830 6.159127 24 C 4.868181 5.629307 6.071541 6.229809 5.779773 25 C 6.116064 6.703861 6.959590 7.137245 6.835654 26 C 7.166929 7.728119 8.093908 8.394755 8.127374 27 C 8.372641 8.832782 9.065674 9.361700 9.184382 28 C 8.669459 9.043932 9.054507 9.244683 9.139918 29 C 7.830802 8.192907 8.061865 8.124763 8.018850 30 C 6.527875 6.990498 6.956133 6.995249 6.788742 31 C 10.029786 10.332898 10.260079 10.452344 10.416219 32 H 5.678978 6.343358 7.039231 6.656084 5.813230 33 H 5.513173 6.108107 5.996188 4.905783 3.913865 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478789 4.393331 4.393472 3.716292 2.719981 37 H 5.619814 6.447361 7.277655 7.658511 7.171682 38 H 7.203196 7.825955 8.373803 8.753991 8.435838 39 H 9.221512 9.674629 9.978352 10.340761 10.172230 40 H 8.333651 8.617246 8.309298 8.278432 8.238869 41 H 5.998343 6.449466 6.271978 6.162961 5.940967 42 H 4.301860 5.233562 5.253074 4.242994 2.943948 43 H 4.682500 5.873572 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953694 3.762054 2.419902 30 C 5.118591 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336532 7.344900 9.049780 9.480734 10.914475 33 H 5.013460 6.460472 8.788295 8.611400 9.788181 34 H 2.957259 3.082348 4.330646 4.711510 6.048866 35 H 4.911966 5.352020 6.820739 6.401381 7.109103 36 H 1.084771 2.124515 4.474395 3.905401 4.936005 37 H 4.931793 3.482960 1.079515 2.208453 2.944539 38 H 6.307113 4.853124 2.725192 2.737167 2.160307 39 H 8.228433 6.870011 5.065831 4.650651 3.402160 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455428 3.724351 4.038078 2.672946 2.143075 42 H 2.760563 4.149337 6.477270 6.206919 7.349707 43 H 3.055406 4.069636 6.033442 6.079948 7.350402 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250634 13.647950 12.780758 11.405860 33 H 11.075544 12.195838 12.177288 11.026015 9.778389 34 H 6.957562 8.235226 8.702347 8.003077 6.681405 35 H 8.179953 9.038567 8.959064 7.997489 7.017714 36 H 6.266679 7.325062 7.300050 6.200667 4.911983 37 H 2.912612 4.248314 5.290050 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386483 3.865534 3.390805 2.144232 1.082541 42 H 8.629504 9.736898 9.744151 8.637485 7.372420 43 H 8.475207 9.679293 9.902780 8.966608 7.654520 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464199 4.165480 0.000000 34 H 10.093448 5.613446 6.080086 0.000000 35 H 10.079172 8.068050 6.990101 4.187498 0.000000 36 H 8.614016 6.907118 4.888417 3.966269 5.163321 37 H 6.629584 9.734659 9.760878 5.038973 7.636624 38 H 4.579474 11.774138 11.296484 6.834165 8.512014 39 H 2.673053 14.055450 13.177915 9.004524 9.927020 40 H 2.673625 13.260589 11.199731 8.624906 8.188885 41 H 4.594424 10.786815 8.888478 6.298117 6.382771 42 H 11.046222 5.198020 2.576385 4.787131 6.238437 43 H 11.257221 4.795944 3.547658 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630414 2.244216 0.000000 39 H 8.328810 4.695336 2.451467 0.000000 40 H 6.509384 6.336590 4.950424 4.296915 0.000000 41 H 4.093058 4.788842 4.289260 4.949274 2.476241 42 H 2.497861 7.479696 8.880031 10.713763 8.883979 43 H 3.190409 6.906009 8.539511 10.563577 9.380906 41 42 43 41 H 0.000000 42 H 6.534136 0.000000 43 H 6.999161 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196590 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0129707850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000002 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3329 3222. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001043 0.000000251 -0.000000430 2 9 0.000000635 0.000002009 -0.000000425 3 9 0.000001421 -0.000000252 0.000000603 4 8 -0.000000750 -0.000000062 0.000000022 5 1 -0.000000422 -0.000000014 -0.000000263 6 7 0.000000743 -0.000000376 0.000000487 7 7 -0.000000035 -0.000000350 0.000000073 8 7 0.000000268 -0.000000546 0.000000217 9 7 -0.000000240 -0.000000220 -0.000000127 10 7 -0.000000545 -0.000000164 0.000000122 11 6 0.000000241 -0.000000205 0.000000154 12 6 0.000000909 -0.000000604 0.000000603 13 6 0.000000331 -0.000000900 0.000000387 14 6 0.000000108 -0.000000134 0.000000025 15 6 0.000000484 0.000000117 -0.000000172 16 6 0.000000397 0.000000821 -0.000000140 17 6 0.000000622 0.000001640 -0.000000192 18 6 0.000001252 0.000000989 0.000000156 19 6 0.000001549 0.000000845 0.000000322 20 6 0.000001213 0.000000223 0.000000424 21 6 0.000000020 -0.000000389 0.000000377 22 6 -0.000000203 -0.000000000 -0.000000152 23 6 -0.000001282 0.000000010 -0.000000392 24 6 -0.000000714 -0.000000088 -0.000000310 25 6 -0.000000733 -0.000000188 -0.000000212 26 6 -0.000001188 -0.000000024 -0.000000293 27 6 -0.000001097 -0.000000151 -0.000000593 28 6 -0.000000526 -0.000000147 -0.000000251 29 6 -0.000000038 -0.000000415 -0.000000078 30 6 -0.000000148 -0.000000005 0.000000138 31 6 -0.000000502 -0.000000395 -0.000000231 32 1 0.000000038 0.000000113 -0.000000020 33 1 0.000001223 -0.000000889 0.000000716 34 1 -0.000000142 0.000000954 -0.000000358 35 1 0.000001610 0.000001655 0.000000077 36 1 0.000000401 -0.000000636 0.000000279 37 1 -0.000001669 0.000000284 -0.000000723 38 1 -0.000001583 0.000000203 -0.000000662 39 1 -0.000001496 0.000000063 -0.000000610 40 1 0.000000320 -0.000000454 0.000000267 41 1 0.000000197 -0.000000404 0.000000274 42 1 0.000000635 -0.000001041 0.000000567 43 1 -0.000000260 -0.000001122 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000058 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 83 DE= -2.86D-11 DEPred=-6.60D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00088 0.00133 0.00247 0.00342 0.00813 Eigenvalues --- 0.01227 0.01436 0.01554 0.01620 0.01827 Eigenvalues --- 0.01881 0.01941 0.01998 0.02022 0.02115 Eigenvalues --- 0.02124 0.02135 0.02173 0.02181 0.02212 Eigenvalues --- 0.02228 0.02236 0.02250 0.02319 0.02436 Eigenvalues --- 0.02479 0.02551 0.02566 0.02608 0.02837 Eigenvalues --- 0.02869 0.03816 0.04406 0.05266 0.05656 Eigenvalues --- 0.05723 0.05894 0.06579 0.06716 0.07516 Eigenvalues --- 0.07969 0.08456 0.09201 0.10175 0.12550 Eigenvalues --- 0.13055 0.14455 0.15544 0.15835 0.15899 Eigenvalues --- 0.15962 0.15999 0.16002 0.16017 0.16104 Eigenvalues --- 0.16443 0.17427 0.19099 0.20449 0.21119 Eigenvalues --- 0.22016 0.22442 0.22893 0.22914 0.23965 Eigenvalues --- 0.24062 0.24297 0.24385 0.24695 0.24994 Eigenvalues --- 0.25361 0.25866 0.26279 0.27272 0.28249 Eigenvalues --- 0.29120 0.29887 0.30775 0.31888 0.32057 Eigenvalues --- 0.33246 0.34265 0.34432 0.34968 0.35090 Eigenvalues --- 0.35277 0.35316 0.35374 0.35439 0.35474 Eigenvalues --- 0.35511 0.35646 0.35711 0.35783 0.35872 Eigenvalues --- 0.36003 0.36256 0.36823 0.40476 0.42420 Eigenvalues --- 0.42762 0.43271 0.43902 0.46044 0.46352 Eigenvalues --- 0.46905 0.47870 0.48398 0.49338 0.49780 Eigenvalues --- 0.51297 0.51627 0.51857 0.52902 0.53437 Eigenvalues --- 0.54385 0.56213 0.56985 0.58811 0.60611 Eigenvalues --- 0.64875 0.67608 1.32896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.53841689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57105 0.42895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 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0.00000 0.00000 2.13706 A41 2.05547 -0.00000 -0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 -0.00000 0.00000 -0.00000 0.00000 2.18887 A45 2.02737 -0.00000 -0.00000 0.00000 0.00000 2.02737 A46 2.14872 -0.00000 -0.00000 -0.00000 -0.00001 2.14872 A47 1.93137 -0.00000 -0.00000 0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 -0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 -0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73866 0.00000 0.00000 0.00001 0.00001 1.73867 D7 2.95991 -0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 -0.00000 -0.00000 -3.13008 D19 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-0.92706 D37 2.85159 0.00000 -0.00000 -0.00000 -0.00000 2.85158 D38 1.54333 -0.00000 -0.00000 -0.00000 -0.00001 1.54332 D39 -0.04050 -0.00000 0.00000 0.00001 0.00001 -0.04049 D40 -2.56441 -0.00000 -0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00001 0.00001 2.45190 D42 -0.07203 -0.00000 -0.00000 0.00000 0.00000 -0.07202 D43 0.09913 0.00000 -0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 -0.00001 -0.00001 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 -0.00000 -0.00001 -0.00002 -2.86201 D48 0.29381 -0.00000 -0.00000 -0.00001 -0.00001 0.29380 D49 -0.26755 -0.00000 -0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 -0.00001 -0.00002 2.30848 D52 -0.81888 -0.00000 -0.00000 -0.00001 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00002 0.04939 D54 3.05221 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50200 -0.00000 -0.00000 0.00001 0.00001 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00002 0.00002 1.21321 D58 -2.06716 0.00000 0.00000 0.00001 0.00002 -2.06714 D59 -0.20897 0.00000 0.00000 0.00001 0.00001 -0.20896 D60 -2.56305 0.00000 0.00000 0.00001 0.00001 -2.56304 D61 2.31511 0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10106 0.00000 0.00001 0.00004 0.00005 -0.10101 D76 3.01424 0.00000 0.00001 0.00004 0.00005 3.01429 D77 1.23575 0.00000 0.00001 0.00004 0.00004 1.23579 D78 -1.93214 0.00000 0.00001 0.00004 0.00004 -1.93209 D79 -2.69643 0.00000 0.00001 0.00003 0.00004 -2.69639 D80 0.41887 0.00000 0.00001 0.00003 0.00004 0.41891 D81 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13553 -0.00000 -0.00000 -0.00001 -0.00001 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13153 0.00000 0.00001 -0.00002 -0.00001 -3.13154 D86 0.01009 0.00000 0.00001 -0.00002 -0.00001 0.01008 D87 0.01002 0.00000 0.00001 -0.00002 -0.00001 0.01001 D88 -3.13155 0.00000 0.00001 -0.00002 -0.00001 -3.13156 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.841278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714889 5.283707 7.309080 2 9 0 -1.130388 7.886318 3.769008 3 9 0 3.826255 9.716507 3.933244 4 8 0 3.137656 5.680846 4.877196 5 1 0 3.380823 5.430046 3.960003 6 7 0 5.335936 7.391611 0.973701 7 7 0 4.510240 5.992803 2.527528 8 7 0 5.002895 7.110390 3.114364 9 7 0 2.012592 7.549078 8.470224 10 7 0 -0.431880 9.366611 15.445752 11 6 0 4.730222 6.212088 1.245451 12 6 0 5.485289 7.930077 2.170473 13 6 0 4.930816 7.266220 4.557754 14 6 0 3.525334 6.992671 5.056346 15 6 0 2.377733 8.046678 4.914717 16 6 0 1.040004 7.523725 4.556949 17 6 0 0.084621 8.353359 4.104017 18 6 0 0.277541 9.784792 4.203578 19 6 0 1.553421 10.216488 4.185659 20 6 0 2.587022 9.398804 4.376370 21 6 0 3.030373 7.621047 6.288095 22 6 0 2.280776 6.932588 7.358759 23 6 0 1.075228 5.487408 8.887500 24 6 0 1.326203 6.745615 9.353970 25 6 0 0.940865 7.293135 10.667800 26 6 0 0.253361 6.519229 11.609338 27 6 0 -0.101868 7.047244 12.837590 28 6 0 0.228681 8.370380 13.146654 29 6 0 0.915480 9.153479 12.215184 30 6 0 1.265659 8.614952 10.988940 31 6 0 -0.136919 8.921833 14.418743 32 1 0 4.443803 5.496627 0.488030 33 1 0 5.924457 8.890469 2.396098 34 1 0 0.834950 6.468740 4.676369 35 1 0 -0.580571 10.403747 4.459185 36 1 0 3.635201 8.426702 6.690381 37 1 0 0.561216 4.674013 9.376918 38 1 0 -0.009954 5.491695 11.387305 39 1 0 -0.634261 6.439775 13.560108 40 1 0 1.171455 10.178999 12.455083 41 1 0 1.797510 9.215124 10.261738 42 1 0 5.269825 8.266253 4.808477 43 1 0 5.592506 6.534122 5.027319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234625 0.000000 3 F 5.958511 5.286291 0.000000 4 O 2.845355 4.930353 4.201401 0.000000 5 H 3.743404 5.140114 4.309626 0.981466 0.000000 6 N 7.595542 7.061998 4.055018 4.795459 4.072861 7 N 5.583910 6.078105 4.038546 2.739023 1.908995 8 N 5.634128 6.216734 2.974373 2.937736 2.483904 9 N 2.562965 5.665111 5.345213 4.203082 5.167634 10 N 9.353297 11.790909 12.279738 11.748226 12.726181 11 C 6.835329 6.596827 4.508031 4.001007 3.130696 12 C 6.901048 6.806203 3.008503 4.230457 3.725767 13 C 4.673579 6.143683 2.759344 2.414721 2.476150 14 C 3.357541 4.912391 2.961620 1.379591 1.914327 15 C 3.715689 3.693951 2.418643 2.485166 2.960478 16 C 3.612115 2.337290 3.600069 2.810498 3.196759 17 C 4.727892 1.344100 3.985870 4.130515 4.408112 18 C 5.654191 2.403189 3.559650 5.047414 5.352896 19 C 5.840732 3.578564 2.340826 4.853871 5.128386 20 C 5.127907 4.059019 1.353881 3.791732 4.068725 21 C 2.869855 4.871150 3.251108 2.401359 3.216103 22 C 1.743991 5.043010 4.676843 2.908479 3.875471 23 C 1.715246 6.067822 7.070931 4.513708 5.440523 24 C 2.543586 6.207080 6.667888 4.945361 5.920057 25 C 3.989726 7.227398 7.717024 6.399723 7.376926 26 C 4.706889 8.078024 9.050446 7.371823 8.335447 27 C 6.080715 9.165210 10.091704 8.702266 9.672437 28 C 6.768577 9.487973 9.982060 9.169496 10.147715 29 C 6.299528 8.782321 8.796598 8.416847 9.385622 30 C 4.984011 7.641948 7.586363 7.033260 8.001468 31 C 8.198321 10.745982 11.237613 10.595657 11.573778 32 H 7.349764 6.895437 5.482541 4.583093 3.631660 33 H 7.407199 7.256999 2.729031 4.921767 4.570601 34 H 3.018238 2.587544 4.477514 2.442041 2.841397 35 H 6.293318 2.667600 4.490994 6.025424 6.378050 36 H 3.734810 5.615805 3.049902 3.327899 4.061972 37 H 2.445127 6.680501 8.106838 5.281974 6.153434 38 H 4.432862 8.063997 9.387681 7.233584 8.164925 39 H 6.777193 9.909807 11.104489 9.497172 10.454782 40 H 7.123241 9.273768 8.937763 9.029047 9.979993 41 H 4.917424 7.245264 6.664609 6.578784 7.519678 42 H 5.271259 6.495196 2.225571 3.351895 3.511739 43 H 4.669677 6.972021 3.800555 2.603249 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201662 6.631430 6.149764 0.000000 10 N 15.703776 14.236841 13.663472 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435248 12 C 1.320800 2.198008 1.339970 7.203585 14.605121 13 C 3.609055 2.433165 1.453566 4.889117 12.317413 14 C 4.483906 2.892178 2.443018 3.775254 11.368153 15 C 4.971084 3.803244 3.318039 3.608679 10.979019 16 C 5.595726 4.301722 4.237500 4.032405 11.141307 17 C 6.188711 5.257723 5.168540 4.840217 11.398614 18 C 6.461174 5.924869 5.537850 5.119871 11.272295 19 C 5.709993 5.415874 4.763863 5.067880 11.465313 20 C 4.812848 4.326411 3.558924 4.528918 11.473711 21 C 5.797503 4.356955 3.771496 2.408888 9.944691 22 C 7.093212 5.403193 5.045437 1.298975 8.870312 23 C 9.187373 7.245962 7.168663 2.302879 7.767256 24 C 9.312582 7.570015 7.251470 1.377567 6.860779 25 C 10.644336 8.983058 8.578338 2.458343 5.386331 26 C 11.819915 10.043776 9.750494 3.742930 4.826511 27 C 13.055273 11.343755 10.981973 4.878183 3.505835 28 C 13.237176 11.694035 11.181572 5.072068 2.591268 29 C 12.207192 10.805686 10.183619 4.219299 3.506761 30 C 10.879739 9.433899 8.845314 2.835124 4.828023 31 C 14.596673 13.098714 12.549423 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201313 33 H 2.148521 3.227035 2.129287 7.348267 14.523196 34 H 5.900874 4.283900 4.497038 4.116710 11.224176 35 H 7.498440 7.007431 6.620411 5.564357 11.036414 36 H 6.053457 4.900908 4.048600 2.563381 9.699541 37 H 10.039788 8.015494 8.055063 3.345832 7.735468 38 H 11.858809 9.958861 9.807670 4.102790 5.627077 39 H 13.963054 12.181276 11.888684 5.843227 3.487547 40 H 12.527353 11.279543 10.552030 4.848000 3.489234 41 H 10.105111 8.806830 8.111064 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953008 12.119069 43 H 4.151256 2.777279 2.083056 5.069468 12.363655 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072344 3.612259 1.516181 0.000000 15 C 4.729000 4.147453 2.693468 1.564602 0.000000 16 C 5.128754 5.061713 3.899324 2.590035 1.480202 17 C 5.859868 5.751954 4.987320 3.820590 2.451459 18 C 6.429704 5.890171 5.302982 4.367071 2.817368 19 C 5.896788 4.974759 4.499926 3.878083 2.432918 20 C 4.954909 3.927224 3.173986 2.670632 1.470328 21 C 5.504808 4.803844 2.594546 1.468690 1.579009 22 C 6.625061 6.179174 3.870356 2.617946 2.687738 23 C 8.502061 8.398435 6.064357 4.790258 4.901978 24 C 8.810226 8.384723 6.022289 4.833921 4.743991 25 C 10.213156 9.657228 7.297472 6.185320 5.977490 26 C 11.293661 10.883737 8.494788 7.339732 7.187768 27 C 12.586670 12.074067 9.691829 8.585298 8.361771 28 C 12.905841 12.177945 9.853855 8.844156 8.513988 29 C 11.980780 11.102976 8.849910 7.920189 7.527285 30 C 10.616615 9.799983 7.524135 6.552373 6.201276 31 C 14.302707 13.513435 11.209911 10.236614 9.869949 32 H 1.080558 3.136397 4.464448 4.894001 5.510623 33 H 3.150224 1.079875 2.880671 4.053930 4.431103 34 H 5.197135 5.480937 4.174466 2.767138 2.219657 35 H 7.490167 6.939157 6.342648 5.371266 3.809835 36 H 5.979201 4.909076 2.751988 2.176829 2.208761 37 H 9.266447 9.315648 7.002663 5.729705 5.880974 38 H 11.218085 11.004244 8.614112 7.404879 7.356860 39 H 13.434295 13.015132 10.615812 9.482716 9.295000 40 H 12.411973 11.377171 9.218725 8.392542 7.928369 41 H 9.945474 8.984410 6.793473 5.917836 5.503867 42 H 4.148003 2.668053 1.085291 2.174098 2.902360 43 H 3.892270 3.181470 1.092836 2.117619 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739510 4.074934 3.652114 2.647957 22 C 3.120752 4.175527 4.701402 4.624024 3.882094 23 C 4.785551 5.663628 6.406476 6.685818 6.159126 24 C 4.868139 5.629243 6.071477 6.229769 5.779757 25 C 6.116004 6.703766 6.959491 7.137182 6.835625 26 C 7.166869 7.728024 8.093810 8.394694 8.127346 27 C 8.372570 8.832667 9.065555 9.361623 9.184346 28 C 8.669377 9.043800 9.054367 9.244592 9.139875 29 C 7.830720 8.192774 8.061721 8.124668 8.018806 30 C 6.527802 6.990382 6.956007 6.995166 6.788704 31 C 10.029698 10.332755 10.259926 10.452243 10.416171 32 H 5.679003 6.343402 7.039275 6.656114 5.813244 33 H 5.513180 6.108122 5.996203 4.905793 3.913867 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478785 4.393321 4.393458 3.716284 2.719983 37 H 5.619805 6.447342 7.277636 7.658503 7.171683 38 H 7.203147 7.825877 8.373725 8.753943 8.435817 39 H 9.221441 9.674515 9.978235 10.340687 10.172196 40 H 8.333564 8.617104 8.309141 8.278326 8.238820 41 H 5.998272 6.449352 6.271851 6.162875 5.940928 42 H 4.301860 5.233564 5.253072 4.242991 2.943946 43 H 4.682503 5.873577 6.284445 5.530137 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228930 32 H 6.336537 7.344902 9.049778 9.480733 10.914474 33 H 5.013462 6.460473 8.788296 8.611407 9.788193 34 H 2.957255 3.082333 4.330631 4.711469 6.048809 35 H 4.911949 5.351988 6.820706 6.401300 7.108979 36 H 1.084771 2.124517 4.474398 3.905411 4.936019 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650650 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760562 4.149339 6.477271 6.206932 7.349729 43 H 3.055403 4.069637 6.033440 6.079966 7.350435 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452932 3.718193 32 H 11.928497 13.250630 13.647948 12.780758 11.405861 33 H 11.075555 12.195853 12.177308 11.026037 9.778407 34 H 6.957503 8.235158 8.702271 8.003002 6.681338 35 H 8.179830 9.038415 8.958884 7.997304 7.017553 36 H 6.266692 7.325078 7.300069 6.200688 4.912003 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629526 9.736926 9.744186 8.637522 7.372452 43 H 8.475239 9.679335 9.902831 8.966661 7.654566 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464222 4.165480 0.000000 34 H 10.093366 5.613468 6.080090 0.000000 35 H 10.078973 8.068099 6.990116 4.187499 0.000000 36 H 8.614037 6.907122 4.888419 3.966265 5.163301 37 H 6.629583 9.734656 9.760877 5.038962 7.636598 38 H 4.579474 11.774132 11.296491 6.834116 8.511916 39 H 2.673054 14.055443 13.177929 9.004456 9.926871 40 H 2.673625 13.260590 11.199756 8.624827 8.188681 41 H 4.594424 10.786819 8.888497 6.298054 6.382610 42 H 11.046261 5.198020 2.576386 4.787131 6.238430 43 H 11.257279 4.795942 3.547659 4.770931 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630423 2.244214 0.000000 39 H 8.328825 4.695333 2.451466 0.000000 40 H 6.509408 6.336590 4.950424 4.296916 0.000000 41 H 4.093080 4.788844 4.289260 4.949275 2.476240 42 H 2.497859 7.479696 8.880046 10.713790 8.884021 43 H 3.190404 6.906005 8.539534 10.563617 9.380965 41 42 43 41 H 0.000000 42 H 6.534170 0.000000 43 H 6.999208 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196613 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0144826347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000044 -0.000022 0.000018 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3382 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2480 2406. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001126 0.000000102 -0.000000515 2 9 0.000000675 0.000002041 -0.000000426 3 9 0.000001382 -0.000000191 0.000000597 4 8 -0.000000470 -0.000000128 -0.000000127 5 1 -0.000000561 -0.000000057 -0.000000271 6 7 0.000000778 -0.000000397 0.000000490 7 7 0.000000023 -0.000000191 0.000000130 8 7 0.000000365 -0.000000706 0.000000402 9 7 -0.000000244 -0.000000130 0.000000240 10 7 -0.000000484 -0.000000280 0.000000049 11 6 0.000000215 -0.000000163 0.000000032 12 6 0.000000803 -0.000000593 0.000000563 13 6 0.000000270 -0.000000780 0.000000242 14 6 0.000000144 -0.000000303 0.000000115 15 6 0.000000328 0.000000201 0.000000268 16 6 0.000000369 0.000000783 -0.000000188 17 6 0.000000634 0.000001288 -0.000000210 18 6 0.000001384 0.000001454 0.000000005 19 6 0.000001612 0.000000613 0.000000452 20 6 0.000001153 0.000000325 0.000000325 21 6 0.000000161 -0.000000157 -0.000000036 22 6 -0.000000510 -0.000000308 -0.000000096 23 6 -0.000001277 0.000000197 -0.000000508 24 6 -0.000000685 -0.000000045 -0.000000326 25 6 -0.000000658 -0.000000117 -0.000000284 26 6 -0.000001184 0.000000076 -0.000000496 27 6 -0.000001095 -0.000000059 -0.000000413 28 6 -0.000000578 -0.000000161 -0.000000092 29 6 -0.000000143 -0.000000373 0.000000072 30 6 -0.000000123 -0.000000333 0.000000003 31 6 -0.000000502 -0.000000285 -0.000000246 32 1 0.000000017 0.000000030 -0.000000024 33 1 0.000001253 -0.000000913 0.000000768 34 1 -0.000000180 0.000000997 -0.000000383 35 1 0.000001559 0.000001588 0.000000031 36 1 0.000000397 -0.000000557 0.000000409 37 1 -0.000001587 0.000000334 -0.000000741 38 1 -0.000001559 0.000000207 -0.000000674 39 1 -0.000001476 0.000000117 -0.000000582 40 1 0.000000331 -0.000000488 0.000000318 41 1 0.000000206 -0.000000425 0.000000207 42 1 0.000000594 -0.000001018 0.000000579 43 1 -0.000000209 -0.000001197 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000050 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 84 DE= 4.68D-11 DEPred=-1.84D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00071 0.00221 0.00310 0.00321 0.00880 Eigenvalues --- 0.01213 0.01436 0.01549 0.01625 0.01827 Eigenvalues --- 0.01878 0.01958 0.01995 0.02038 0.02118 Eigenvalues --- 0.02131 0.02142 0.02173 0.02181 0.02212 Eigenvalues --- 0.02228 0.02236 0.02255 0.02313 0.02437 Eigenvalues --- 0.02476 0.02553 0.02574 0.02609 0.02808 Eigenvalues --- 0.02891 0.03840 0.04214 0.05247 0.05674 Eigenvalues --- 0.05723 0.05886 0.06614 0.06718 0.07514 Eigenvalues --- 0.08022 0.08434 0.09193 0.10119 0.12408 Eigenvalues --- 0.12964 0.14002 0.15507 0.15818 0.15874 Eigenvalues --- 0.15963 0.16000 0.16002 0.16018 0.16097 Eigenvalues --- 0.16379 0.17522 0.18974 0.20453 0.21132 Eigenvalues --- 0.21975 0.22301 0.22865 0.22938 0.23981 Eigenvalues --- 0.24067 0.24263 0.24341 0.24681 0.24993 Eigenvalues --- 0.25340 0.25859 0.26215 0.26768 0.28096 Eigenvalues --- 0.29092 0.29835 0.30544 0.31878 0.32167 Eigenvalues --- 0.33250 0.34256 0.34413 0.34965 0.34983 Eigenvalues --- 0.35174 0.35312 0.35370 0.35428 0.35472 Eigenvalues --- 0.35504 0.35634 0.35677 0.35778 0.35866 Eigenvalues --- 0.36003 0.36257 0.36811 0.40451 0.42344 Eigenvalues --- 0.42724 0.42780 0.44168 0.46045 0.46281 Eigenvalues --- 0.46903 0.47804 0.48419 0.48735 0.49618 Eigenvalues --- 0.51266 0.51548 0.51860 0.52914 0.53381 Eigenvalues --- 0.54318 0.56202 0.56972 0.58803 0.60616 Eigenvalues --- 0.64879 0.67591 1.33063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.19278091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.13303800D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00001 0.00001 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 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1.18403 D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24967 D24 0.09447 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 -0.00000 0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 -0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35766 -0.00000 0.00000 0.00001 0.00001 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00001 0.00001 -2.66591 D33 -3.02296 -0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 0.00001 0.00001 0.75569 D35 -0.55258 0.00000 0.00000 0.00001 0.00001 -0.55257 D36 -0.92706 -0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 0.00001 0.00001 2.85159 D38 1.54332 -0.00000 0.00000 0.00001 0.00001 1.54333 D39 -0.04049 -0.00000 0.00000 -0.00001 -0.00001 -0.04050 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45190 -0.00000 0.00000 -0.00001 -0.00001 2.45189 D42 -0.07202 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 0.00000 0.00000 0.00001 0.00001 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00001 0.00001 -2.35889 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29380 0.00000 0.00000 0.00001 0.00001 0.29381 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26755 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81888 D53 0.04939 -0.00000 0.00000 -0.00002 -0.00002 0.04938 D54 3.05223 -0.00000 0.00000 -0.00001 -0.00001 3.05221 D55 -2.50199 0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00001 -0.00001 0.50084 D57 1.21321 -0.00000 0.00000 -0.00002 -0.00002 1.21319 D58 -2.06714 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20896 -0.00000 0.00000 -0.00001 -0.00001 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00001 -0.00001 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00001 0.00001 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10101 -0.00000 0.00000 -0.00004 -0.00004 -0.10106 D76 3.01429 -0.00000 0.00000 -0.00004 -0.00004 3.01424 D77 1.23579 -0.00000 0.00000 -0.00004 -0.00004 1.23575 D78 -1.93209 -0.00000 0.00000 -0.00004 -0.00004 -1.93213 D79 -2.69639 -0.00000 0.00000 -0.00004 -0.00004 -2.69643 D80 0.41891 -0.00000 0.00000 -0.00004 -0.00004 0.41887 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13154 0.00000 0.00000 0.00005 0.00005 -3.13149 D86 0.01008 0.00000 0.00000 0.00005 0.00005 0.01013 D87 0.01001 0.00000 0.00000 0.00005 0.00005 0.01007 D88 -3.13156 -0.00000 0.00000 0.00005 0.00005 -3.13151 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.431874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714801 5.283735 7.309054 2 9 0 -1.130371 7.886306 3.768898 3 9 0 3.826263 9.716513 3.933267 4 8 0 3.137644 5.680850 4.877205 5 1 0 3.380820 5.430047 3.960015 6 7 0 5.335964 7.391612 0.973733 7 7 0 4.510259 5.992801 2.527552 8 7 0 5.002906 7.110389 3.114393 9 7 0 2.012569 7.549084 8.470226 10 7 0 -0.431785 9.366580 15.445805 11 6 0 4.730250 6.212087 1.245477 12 6 0 5.485305 7.930078 2.170506 13 6 0 4.930809 7.266222 4.557781 14 6 0 3.525319 6.992675 5.056354 15 6 0 2.377718 8.046682 4.914702 16 6 0 1.039999 7.523724 4.556905 17 6 0 0.084627 8.353353 4.103938 18 6 0 0.277541 9.784787 4.203490 19 6 0 1.553421 10.216487 4.185608 20 6 0 2.587017 9.398806 4.376354 21 6 0 3.030337 7.621058 6.288092 22 6 0 2.280729 6.932601 7.358750 23 6 0 1.075156 5.487432 8.887481 24 6 0 1.326168 6.745625 9.353967 25 6 0 0.940857 7.293136 10.667809 26 6 0 0.253397 6.519216 11.609367 27 6 0 -0.101806 7.047223 12.837630 28 6 0 0.228726 8.370365 13.146685 29 6 0 0.915481 9.153479 12.215195 30 6 0 1.265635 8.614959 10.988940 31 6 0 -0.136847 8.921809 14.418786 32 1 0 4.443840 5.496625 0.488054 33 1 0 5.924469 8.890471 2.396134 34 1 0 0.834942 6.468740 4.676328 35 1 0 -0.580581 10.403741 4.459063 36 1 0 3.635157 8.426715 6.690384 37 1 0 0.561125 4.674044 9.376892 38 1 0 -0.009898 5.491675 11.387343 39 1 0 -0.634163 6.439742 13.560164 40 1 0 1.171442 10.179004 12.455088 41 1 0 1.797453 9.215143 10.261723 42 1 0 5.269816 8.266254 4.808508 43 1 0 5.592490 6.534123 5.027356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234604 0.000000 3 F 5.958500 5.286293 0.000000 4 O 2.845360 4.930347 4.201403 0.000000 5 H 3.743407 5.140095 4.309631 0.981466 0.000000 6 N 7.595542 7.061951 4.055022 4.795458 4.072861 7 N 5.583916 6.078076 4.038553 2.739024 1.908998 8 N 5.634136 6.216712 2.974378 2.937736 2.483906 9 N 2.562965 5.665180 5.345206 4.203080 5.167633 10 N 9.353297 11.791072 12.279738 11.748222 12.726179 11 C 6.835330 6.596783 4.508038 4.001007 3.130697 12 C 6.901051 6.806169 3.008504 4.230456 3.725768 13 C 4.673592 6.143674 2.759341 2.414721 2.476151 14 C 3.357545 4.912389 2.961618 1.379591 1.914327 15 C 3.715677 3.693951 2.418642 2.485167 2.960477 16 C 3.612095 2.337290 3.600071 2.810496 3.196749 17 C 4.727874 1.344100 3.985871 4.130511 4.408097 18 C 5.654176 2.403188 3.559650 5.047412 5.352885 19 C 5.840719 3.578565 2.340825 4.853872 5.128381 20 C 5.127894 4.059018 1.353881 3.791733 4.068723 21 C 2.869856 4.871158 3.251097 2.401358 3.216102 22 C 1.743991 5.043033 4.676833 2.908479 3.875471 23 C 1.715246 6.067853 7.070922 4.513710 5.440524 24 C 2.543586 6.207151 6.667881 4.945360 5.920056 25 C 3.989726 7.227503 7.717018 6.399721 7.376925 26 C 4.706889 8.078162 9.050447 7.371821 8.335446 27 C 6.080716 9.165364 10.091705 8.702262 9.672435 28 C 6.768577 9.488116 9.982057 9.169492 10.147713 29 C 6.299528 8.782435 8.796590 8.416843 9.385619 30 C 4.984011 7.642040 7.586353 7.033258 8.001466 31 C 8.198321 10.746137 11.237611 10.595653 11.573776 32 H 7.349764 6.895386 5.482550 4.583093 3.631660 33 H 7.407201 7.256968 2.729027 4.921765 4.570602 34 H 3.018217 2.587543 4.477518 2.442039 2.841388 35 H 6.293305 2.667597 4.490993 6.025424 6.378039 36 H 3.734815 5.615814 3.049884 3.327898 4.061972 37 H 2.445127 6.680523 8.106829 5.281978 6.153437 38 H 4.432862 8.064144 9.387685 7.233582 8.164924 39 H 6.777194 9.909978 11.104493 9.497169 10.454781 40 H 7.123241 9.273871 8.937751 9.029044 9.979990 41 H 4.917423 7.245324 6.664593 6.578781 7.519676 42 H 5.271270 6.495193 2.225565 3.351894 3.511740 43 H 4.669699 6.972013 3.800552 2.603246 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631428 6.149757 0.000000 10 N 15.703767 14.236834 13.663455 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203577 14.605104 13 C 3.609055 2.433165 1.453565 4.889106 12.317385 14 C 4.483902 2.892178 2.443018 3.775251 11.368148 15 C 4.971074 3.803241 3.318037 3.608696 10.979052 16 C 5.595703 4.301709 4.237490 4.032446 11.141383 17 C 6.188672 5.257700 5.168522 4.840277 11.398740 18 C 6.461134 5.924848 5.537834 5.119934 11.272430 19 C 5.709964 5.415862 4.763853 5.067920 11.465401 20 C 4.812833 4.326407 3.558921 4.528935 11.473751 21 C 5.797497 4.356954 3.771495 2.408888 9.944689 22 C 7.093208 5.403194 5.045436 1.298976 8.870312 23 C 9.187371 7.245966 7.168665 2.302879 7.767256 24 C 9.312577 7.570015 7.251465 1.377567 6.860779 25 C 10.644330 8.983055 8.578329 2.458342 5.386331 26 C 11.819910 10.043771 9.750483 3.742930 4.826511 27 C 13.055267 11.343749 10.981959 4.878183 3.505835 28 C 13.237168 11.694029 11.181558 5.072068 2.591268 29 C 12.207183 10.805681 10.183608 4.219299 3.506762 30 C 10.879730 9.433895 8.845305 2.835123 4.828024 31 C 14.596665 13.098707 12.549407 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592947 16.201315 33 H 2.148521 3.227035 2.129287 7.348256 14.523173 34 H 5.900856 4.283890 4.497030 4.116747 11.224246 35 H 7.498397 7.007409 6.620395 5.564434 11.036591 36 H 6.053452 4.900908 4.048600 2.563370 9.699524 37 H 10.039788 8.015500 8.055067 3.345831 7.735468 38 H 11.858806 9.958857 9.807658 4.102789 5.627077 39 H 13.963048 12.181271 11.888669 5.843227 3.487546 40 H 12.527342 11.279537 10.552019 4.848000 3.489235 41 H 10.105102 8.806827 8.111057 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119037 43 H 4.151259 2.777278 2.083056 5.069451 12.363607 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728992 4.147446 2.693471 1.564604 0.000000 16 C 5.128733 5.061696 3.899322 2.590034 1.480201 17 C 5.859832 5.751925 4.987314 3.820589 2.451459 18 C 6.429669 5.890142 5.302979 4.367073 2.817369 19 C 5.896765 4.974738 4.499926 3.878085 2.432919 20 C 4.954898 3.927213 3.173987 2.670632 1.470328 21 C 5.504804 4.803840 2.594548 1.468690 1.579009 22 C 6.625059 6.179170 3.870356 2.617946 2.687742 23 C 8.502062 8.398433 6.064359 4.790260 4.901979 24 C 8.810225 8.384716 6.022280 4.833920 4.744005 25 C 10.213154 9.657218 7.297457 6.185317 5.977511 26 C 11.293660 10.883726 8.494767 7.339729 7.187798 27 C 12.586669 12.074054 9.691804 8.585294 8.361803 28 C 12.905838 12.177930 9.853831 8.844151 8.514017 29 C 11.980775 11.102963 8.849892 7.920185 7.527306 30 C 10.616611 9.799972 7.524121 6.552370 6.201293 31 C 14.302703 13.513419 11.209885 10.236608 9.869980 32 H 1.080558 3.136397 4.464448 4.893998 5.510614 33 H 3.150224 1.079875 2.880671 4.053926 4.431095 34 H 5.197118 5.480924 4.174464 2.767138 2.219658 35 H 7.490129 6.939126 6.342649 5.371270 3.809838 36 H 5.979199 4.909072 2.751990 2.176829 2.208760 37 H 9.266450 9.315648 7.002667 5.729707 5.880973 38 H 11.218086 11.004234 8.614088 7.404876 7.356892 39 H 13.434295 13.015118 10.615784 9.482711 9.295036 40 H 12.411967 11.377157 9.218709 8.392538 7.928387 41 H 9.945468 8.984400 6.793465 5.917833 5.503875 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892271 3.181473 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639683 3.739517 4.074944 3.652119 2.647955 22 C 3.120765 4.175548 4.701424 4.624037 3.882095 23 C 4.785563 5.663650 6.406498 6.685829 6.159126 24 C 4.868176 5.629300 6.071534 6.229805 5.779770 25 C 6.116057 6.703849 6.959578 7.137237 6.835649 26 C 7.166938 7.728131 8.093920 8.394765 8.127380 27 C 8.372645 8.832786 9.065678 9.361704 9.184384 28 C 8.669446 9.043911 9.054485 9.244668 9.139909 29 C 7.830774 8.192864 8.061819 8.124729 8.018831 30 C 6.527847 6.990456 6.956087 6.995216 6.788723 31 C 10.029772 10.332874 10.260054 10.452327 10.416209 32 H 5.678980 6.343363 7.039236 6.656090 5.813234 33 H 5.513164 6.108096 5.996176 4.905772 3.913854 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393329 4.393470 3.716290 2.719980 37 H 5.619811 6.447357 7.277650 7.658509 7.171680 38 H 7.203221 7.825991 8.373838 8.754017 8.435853 39 H 9.221525 9.674647 9.978370 10.340775 10.172238 40 H 8.333612 8.617185 8.309231 8.278382 8.238841 41 H 5.998299 6.449401 6.271906 6.162907 5.940935 42 H 4.301861 5.233564 5.253075 4.242995 2.943950 43 H 4.682500 5.873572 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344900 9.049779 9.480734 10.914475 33 H 5.013456 6.460468 8.788293 8.611398 9.788180 34 H 2.957258 3.082345 4.330644 4.711504 6.048858 35 H 4.911965 5.352017 6.820736 6.401374 7.109090 36 H 1.084771 2.124515 4.474396 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038078 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206921 7.349711 43 H 3.055407 4.069637 6.033443 6.079951 7.350408 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647950 12.780757 11.405859 33 H 11.075539 12.195835 12.177288 11.026019 9.778392 34 H 6.957569 8.235228 8.702334 8.003051 6.681379 35 H 8.179970 9.038574 8.959039 7.997434 7.017660 36 H 6.266678 7.325061 7.300053 6.200675 4.911991 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629501 9.736897 9.744158 8.637500 7.372435 43 H 8.475199 9.679290 9.902790 8.966631 7.654544 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093434 5.613448 6.080078 0.000000 35 H 10.079142 8.068055 6.990089 4.187498 0.000000 36 H 8.614020 6.907119 4.888415 3.966268 5.163320 37 H 6.629583 9.734658 9.760876 5.038969 7.636620 38 H 4.579474 11.774138 11.296476 6.834188 8.512058 39 H 2.673054 14.055449 13.177909 9.004535 9.927044 40 H 2.673625 13.260587 11.199738 8.624870 8.188804 41 H 4.594424 10.786814 8.888485 6.298078 6.382686 42 H 11.046230 5.198020 2.576386 4.787132 6.238438 43 H 11.257234 4.795942 3.547663 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630408 2.244215 0.000000 39 H 8.328808 4.695335 2.451467 0.000000 40 H 6.509395 6.336589 4.950424 4.296916 0.000000 41 H 4.093072 4.788842 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880019 10.713757 8.884000 43 H 3.190410 6.906011 8.539490 10.563566 9.380939 41 42 43 41 H 0.000000 42 H 6.534160 0.000000 43 H 6.999198 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196595 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133350062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000070 0.000045 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2480 2406. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001006 0.000000193 -0.000000435 2 9 0.000000489 0.000001911 -0.000000458 3 9 0.000001263 -0.000000299 0.000000653 4 8 -0.000000624 -0.000000079 -0.000000157 5 1 -0.000000482 -0.000000033 -0.000000188 6 7 0.000000751 -0.000000429 0.000000383 7 7 -0.000000120 -0.000000366 0.000000112 8 7 0.000000329 -0.000000617 0.000000213 9 7 -0.000000287 -0.000000244 -0.000000203 10 7 -0.000000441 -0.000000362 -0.000000284 11 6 0.000000304 -0.000000093 0.000000190 12 6 0.000000876 -0.000000666 0.000000625 13 6 0.000000120 -0.000000871 0.000000473 14 6 0.000000102 -0.000000109 0.000000047 15 6 0.000000506 0.000000172 0.000000049 16 6 0.000000283 0.000000922 -0.000000196 17 6 0.000000922 0.000001555 -0.000000134 18 6 0.000001336 0.000001163 0.000000107 19 6 0.000001474 0.000000648 0.000000338 20 6 0.000001354 0.000000348 0.000000330 21 6 -0.000000016 -0.000000337 0.000000260 22 6 -0.000000206 -0.000000051 -0.000000096 23 6 -0.000001209 0.000000085 -0.000000456 24 6 -0.000000723 -0.000000032 -0.000000263 25 6 -0.000000713 -0.000000086 -0.000000205 26 6 -0.000001160 0.000000024 -0.000000374 27 6 -0.000001103 0.000000027 -0.000000489 28 6 -0.000000570 -0.000000200 -0.000000185 29 6 -0.000000083 -0.000000406 0.000000089 30 6 -0.000000166 -0.000000217 0.000000075 31 6 -0.000000565 -0.000000217 0.000000070 32 1 0.000000040 0.000000130 -0.000000009 33 1 0.000001236 -0.000000873 0.000000732 34 1 -0.000000157 0.000000936 -0.000000384 35 1 0.000001624 0.000001660 0.000000113 36 1 0.000000390 -0.000000641 0.000000298 37 1 -0.000001669 0.000000245 -0.000000731 38 1 -0.000001612 0.000000190 -0.000000684 39 1 -0.000001509 0.000000093 -0.000000625 40 1 0.000000328 -0.000000501 0.000000278 41 1 0.000000241 -0.000000401 0.000000244 42 1 0.000000624 -0.000001001 0.000000561 43 1 -0.000000173 -0.000001169 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000041 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 85 DE= -7.28D-12 DEPred=-2.43D-11 R= 2.99D-01 Trust test= 2.99D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00226 0.00249 0.00322 0.00898 Eigenvalues --- 0.01195 0.01452 0.01548 0.01637 0.01827 Eigenvalues --- 0.01881 0.01963 0.01999 0.02040 0.02118 Eigenvalues --- 0.02134 0.02163 0.02173 0.02183 0.02214 Eigenvalues --- 0.02229 0.02236 0.02254 0.02322 0.02438 Eigenvalues --- 0.02484 0.02554 0.02589 0.02618 0.02863 Eigenvalues --- 0.02933 0.03839 0.04181 0.05271 0.05674 Eigenvalues --- 0.05726 0.05890 0.06598 0.06716 0.07517 Eigenvalues --- 0.08021 0.08450 0.09213 0.10165 0.12355 Eigenvalues --- 0.12951 0.14278 0.15446 0.15805 0.15877 Eigenvalues --- 0.15962 0.16000 0.16002 0.16018 0.16098 Eigenvalues --- 0.16366 0.17483 0.18955 0.20491 0.21140 Eigenvalues --- 0.21969 0.22318 0.22869 0.22923 0.23958 Eigenvalues --- 0.24066 0.24255 0.24370 0.24687 0.24994 Eigenvalues --- 0.25337 0.25868 0.26275 0.26771 0.28116 Eigenvalues --- 0.29098 0.29890 0.30655 0.31893 0.32185 Eigenvalues --- 0.33248 0.34257 0.34419 0.34963 0.35057 Eigenvalues --- 0.35173 0.35319 0.35382 0.35417 0.35472 Eigenvalues --- 0.35510 0.35637 0.35699 0.35788 0.35872 Eigenvalues --- 0.36003 0.36274 0.36826 0.40450 0.42351 Eigenvalues --- 0.42736 0.42787 0.44148 0.46043 0.46283 Eigenvalues --- 0.46929 0.47887 0.48368 0.48743 0.49685 Eigenvalues --- 0.51284 0.51553 0.51868 0.52918 0.53495 Eigenvalues --- 0.54258 0.56263 0.56960 0.58784 0.60589 Eigenvalues --- 0.64914 0.67575 1.33997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.77031218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.03591367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24134 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00539 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00001 0.00001 3.13887 D5 -0.81198 0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73867 0.00000 0.00000 0.00001 0.00001 1.73867 D7 2.95991 -0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 -0.00000 -0.00000 -3.13008 D19 0.00831 -0.00000 0.00000 -0.00000 -0.00000 0.00830 D20 -0.87345 0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 -0.00000 0.00000 0.00000 0.00000 -3.02865 D22 1.18403 0.00000 0.00000 0.00000 0.00000 1.18403 D23 2.24967 0.00000 0.00000 0.00000 0.00000 2.24968 D24 0.09446 -0.00000 0.00000 0.00000 0.00000 0.09447 D25 -1.97604 0.00000 0.00000 0.00001 0.00001 -1.97603 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14689 0.00000 0.00000 -0.00001 -0.00001 1.14688 D31 -1.35765 0.00000 0.00000 -0.00001 -0.00001 -1.35766 D32 -2.66591 -0.00000 0.00000 -0.00001 -0.00001 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00001 -0.00001 -3.02296 D34 0.75569 0.00000 0.00000 -0.00001 -0.00001 0.75568 D35 -0.55257 -0.00000 0.00000 -0.00001 -0.00001 -0.55258 D36 -0.92706 0.00000 0.00000 -0.00001 -0.00001 -0.92707 D37 2.85159 0.00000 0.00000 -0.00001 -0.00001 2.85158 D38 1.54333 -0.00000 0.00000 -0.00001 -0.00001 1.54332 D39 -0.04050 0.00000 0.00000 0.00001 0.00001 -0.04049 D40 -2.56441 -0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00001 0.00001 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07202 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26755 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00001 -0.00001 2.88825 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05221 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 -0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50084 D57 1.21319 0.00000 0.00000 0.00002 0.00002 1.21321 D58 -2.06716 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49018 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00000 0.00003 0.00003 -0.10103 D76 3.01424 0.00000 0.00000 0.00003 0.00003 3.01427 D77 1.23575 0.00000 0.00000 0.00002 0.00002 1.23578 D78 -1.93213 0.00000 0.00000 0.00002 0.00002 -1.93211 D79 -2.69643 0.00000 0.00000 0.00002 0.00002 -2.69641 D80 0.41887 0.00000 0.00000 0.00002 0.00002 0.41889 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13149 -0.00000 0.00000 -0.00007 -0.00007 -3.13155 D86 0.01013 -0.00000 0.00000 -0.00007 -0.00007 0.01006 D87 0.01007 -0.00000 0.00000 -0.00007 -0.00007 0.01000 D88 -3.13151 -0.00000 0.00000 -0.00007 -0.00007 -3.13158 D89 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00001 -0.00001 0.00125 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.723154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714860 5.283717 7.309072 2 9 0 -1.130386 7.886295 3.768965 3 9 0 3.826244 9.716513 3.933244 4 8 0 3.137658 5.680849 4.877200 5 1 0 3.380833 5.430047 3.960010 6 7 0 5.335950 7.391613 0.973714 7 7 0 4.510260 5.992802 2.527542 8 7 0 5.002902 7.110396 3.114377 9 7 0 2.012580 7.549083 8.470223 10 7 0 -0.431831 9.366598 15.445777 11 6 0 4.730245 6.212085 1.245466 12 6 0 5.485291 7.930084 2.170485 13 6 0 4.930812 7.266232 4.557765 14 6 0 3.525328 6.992676 5.056348 15 6 0 2.377723 8.046678 4.914708 16 6 0 1.040000 7.523716 4.556929 17 6 0 0.084617 8.353344 4.103985 18 6 0 0.277528 9.784778 4.203543 19 6 0 1.553406 10.216481 4.185636 20 6 0 2.587009 9.398803 4.376359 21 6 0 3.030356 7.621054 6.288092 22 6 0 2.280756 6.932595 7.358754 23 6 0 1.075205 5.487417 8.887494 24 6 0 1.326188 6.745620 9.353968 25 6 0 0.940861 7.293137 10.667803 26 6 0 0.253340 6.519238 11.609334 27 6 0 -0.101875 7.047250 12.837592 28 6 0 0.228704 8.370375 13.146668 29 6 0 0.915519 9.153468 12.215204 30 6 0 1.265685 8.614943 10.988954 31 6 0 -0.136882 8.921823 14.418763 32 1 0 4.443837 5.496619 0.488046 33 1 0 5.924450 8.890481 2.396109 34 1 0 0.834950 6.468730 4.676350 35 1 0 -0.580591 10.403728 4.459137 36 1 0 3.635176 8.426713 6.690380 37 1 0 0.561191 4.674022 9.376912 38 1 0 -0.009998 5.491712 11.387291 39 1 0 -0.634280 6.439785 13.560104 40 1 0 1.171517 10.178979 12.455113 41 1 0 1.797548 9.215111 10.261757 42 1 0 5.269812 8.266268 4.808487 43 1 0 5.592503 6.534140 5.027337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234614 0.000000 3 F 5.958509 5.286290 0.000000 4 O 2.845359 4.930352 4.201403 0.000000 5 H 3.743407 5.140112 4.309629 0.981466 0.000000 6 N 7.595543 7.061985 4.055020 4.795456 4.072859 7 N 5.583913 6.078102 4.038551 2.739022 1.908995 8 N 5.634132 6.216729 2.974376 2.937735 2.483903 9 N 2.562965 5.665136 5.345213 4.203083 5.167635 10 N 9.353298 11.790981 12.279742 11.748226 12.726182 11 C 6.835330 6.596819 4.508036 4.001005 3.130694 12 C 6.901050 6.806191 3.008502 4.230455 3.725766 13 C 4.673585 6.143680 2.759343 2.414721 2.476150 14 C 3.357543 4.912390 2.961621 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485167 2.960479 16 C 3.612107 2.337290 3.600069 2.810498 3.196759 17 C 4.727883 1.344100 3.985870 4.130514 4.408110 18 C 5.654183 2.403189 3.559650 5.047414 5.352896 19 C 5.840726 3.578564 2.340825 4.853872 5.128387 20 C 5.127902 4.059018 1.353881 3.791733 4.068726 21 C 2.869856 4.871152 3.251106 2.401359 3.216103 22 C 1.743991 5.043017 4.676842 2.908480 3.875472 23 C 1.715246 6.067831 7.070930 4.513710 5.440525 24 C 2.543586 6.207105 6.667888 4.945363 5.920058 25 C 3.989726 7.227438 7.717024 6.399724 7.376927 26 C 4.706890 8.078052 9.050445 7.371825 8.335449 27 C 6.080716 9.165251 10.091704 8.702267 9.672439 28 C 6.768578 9.488033 9.982062 9.169496 10.147716 29 C 6.299528 8.782392 8.796602 8.416845 9.385621 30 C 4.984011 7.642011 7.586367 7.033259 8.001468 31 C 8.198322 10.746049 11.237615 10.595657 11.573779 32 H 7.349765 6.895429 5.482547 4.583091 3.631658 33 H 7.407199 7.256985 2.729026 4.921764 4.570599 34 H 3.018231 2.587543 4.477514 2.442040 2.841396 35 H 6.293309 2.667599 4.490993 6.025424 6.378050 36 H 3.734812 5.615808 3.049900 3.327899 4.061973 37 H 2.445126 6.680509 8.106836 5.281977 6.153437 38 H 4.432863 8.064006 9.387679 7.233588 8.164928 39 H 6.777194 9.909840 11.104488 9.497175 10.454785 40 H 7.123241 9.273852 8.937768 9.029045 9.979991 41 H 4.917423 7.245336 6.664614 6.578780 7.519676 42 H 5.271264 6.495192 2.225567 3.351894 3.511739 43 H 4.669688 6.972020 3.800554 2.603250 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201660 6.631430 6.149761 0.000000 10 N 15.703772 14.236838 13.663462 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320801 2.198007 1.339970 7.203581 14.605112 13 C 3.609055 2.433165 1.453565 4.889111 12.317398 14 C 4.483905 2.892179 2.443018 3.775253 11.368150 15 C 4.971081 3.803246 3.318039 3.608686 10.979035 16 C 5.595719 4.301722 4.237497 4.032421 11.141342 17 C 6.188701 5.257722 5.168536 4.840238 11.398669 18 C 6.461165 5.924869 5.537848 5.119892 11.272351 19 C 5.709988 5.415877 4.763862 5.067893 11.465350 20 C 4.812845 4.326414 3.558925 4.528924 11.473729 21 C 5.797501 4.356955 3.771496 2.408888 9.944690 22 C 7.093211 5.403194 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767257 24 C 9.312580 7.570016 7.251468 1.377567 6.860779 25 C 10.644334 8.983057 8.578334 2.458342 5.386331 26 C 11.819914 10.043776 9.750492 3.742930 4.826511 27 C 13.055271 11.343755 10.981969 4.878183 3.505835 28 C 13.237172 11.694032 11.181564 5.072068 2.591268 29 C 12.207188 10.805682 10.183610 4.219299 3.506762 30 C 10.879734 9.433895 8.845305 2.835123 4.828024 31 C 14.596670 13.098711 12.549414 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592949 16.201315 33 H 2.148522 3.227034 2.129287 7.348260 14.523182 34 H 5.900866 4.283898 4.497034 4.116727 11.224212 35 H 7.498431 7.007431 6.620408 5.564381 11.036486 36 H 6.053456 4.900909 4.048600 2.563375 9.699531 37 H 10.039788 8.015497 8.055064 3.345831 7.735469 38 H 11.858810 9.958864 9.807672 4.102790 5.627076 39 H 13.963053 12.181277 11.888682 5.843227 3.487546 40 H 12.527347 11.279536 10.552017 4.847999 3.489235 41 H 10.105106 8.806824 8.111052 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119051 43 H 4.151257 2.777278 2.083055 5.069460 12.363629 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612257 1.516181 0.000000 15 C 4.728999 4.147449 2.693468 1.564602 0.000000 16 C 5.128750 5.061706 3.899323 2.590035 1.480202 17 C 5.859862 5.751944 4.987318 3.820590 2.451459 18 C 6.429700 5.890162 5.302980 4.367072 2.817369 19 C 5.896788 4.974753 4.499925 3.878085 2.432918 20 C 4.954910 3.927220 3.173986 2.670633 1.470328 21 C 5.504807 4.803842 2.594545 1.468690 1.579009 22 C 6.625061 6.179172 3.870355 2.617946 2.687740 23 C 8.502062 8.398434 6.064358 4.790259 4.901978 24 C 8.810226 8.384720 6.022285 4.833921 4.743997 25 C 10.213155 9.657223 7.297465 6.185319 5.977499 26 C 11.293662 10.883734 8.494785 7.339732 7.187774 27 C 12.586671 12.074063 9.691823 8.585297 8.361779 28 C 12.905840 12.177937 9.853842 8.844154 8.514002 29 C 11.980778 11.102967 8.849893 7.920186 7.527302 30 C 10.616613 9.799975 7.524120 6.552370 6.201292 31 C 14.302705 13.513426 11.209897 10.236611 9.869964 32 H 1.080558 3.136397 4.464448 4.894000 5.510623 33 H 3.150225 1.079875 2.880670 4.053927 4.431096 34 H 5.197130 5.480929 4.174465 2.767138 2.219658 35 H 7.490163 6.939148 6.342647 5.371267 3.809836 36 H 5.979201 4.909075 2.751988 2.176830 2.208761 37 H 9.266448 9.315648 7.002665 5.729706 5.880974 38 H 11.218087 11.004244 8.614114 7.404881 7.356861 39 H 13.434296 13.015129 10.615808 9.482716 9.295007 40 H 12.411970 11.377159 9.218704 8.392537 7.928389 41 H 9.945471 8.984399 6.793453 5.917831 5.503887 42 H 4.148003 2.668053 1.085291 2.174097 2.902358 43 H 3.892269 3.181471 1.092836 2.117619 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074936 3.652115 2.647956 22 C 3.120757 4.175533 4.701407 4.624027 3.882095 23 C 4.785555 5.663634 6.406480 6.685820 6.159126 24 C 4.868154 5.629263 6.071495 6.229780 5.779762 25 C 6.116025 6.703797 6.959522 7.137201 6.835635 26 C 7.166884 7.728045 8.093830 8.394705 8.127351 27 C 8.372590 8.832698 9.065584 9.361641 9.184354 28 C 8.669408 9.043847 9.054414 9.244622 9.139890 29 C 7.830757 8.192831 8.061781 8.124707 8.018826 30 C 6.527837 6.990433 6.956060 6.995201 6.788723 31 C 10.029732 10.332806 10.259978 10.452277 10.416188 32 H 5.679000 6.343398 7.039273 6.656115 5.813246 33 H 5.513170 6.108110 5.996191 4.905783 3.913859 34 H 1.081342 2.107693 3.395650 3.847417 3.427102 35 H 3.306108 2.184654 1.088483 2.159585 3.324216 36 H 3.478787 4.393324 4.393461 3.716286 2.719983 37 H 5.619808 6.447347 7.277639 7.658504 7.171682 38 H 7.203151 7.825883 8.373729 8.753943 8.435816 39 H 9.221458 9.674539 9.978257 10.340699 10.172201 40 H 8.333608 8.617171 8.309213 8.278375 8.238845 41 H 5.998313 6.449413 6.271917 6.162921 5.940952 42 H 4.301858 5.233561 5.253069 4.242989 2.943944 43 H 4.682503 5.873576 6.284445 5.530136 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024654 2.507773 1.399316 27 C 7.282587 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953694 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336537 7.344902 9.049779 9.480734 10.914475 33 H 5.013458 6.460470 8.788293 8.611402 9.788186 34 H 2.957257 3.082340 4.330638 4.711486 6.048832 35 H 4.911953 5.351995 6.820712 6.401323 7.109017 36 H 1.084771 2.124516 4.474396 3.905406 4.936013 37 H 4.931793 3.482960 1.079515 2.208453 2.944539 38 H 6.307114 4.853124 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038078 2.672947 2.143075 42 H 2.760561 4.149338 6.477271 6.206927 7.349720 43 H 3.055403 4.069636 6.033442 6.079959 7.350422 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647950 12.780760 11.405862 33 H 11.075549 12.195846 12.177296 11.026023 9.778394 34 H 6.957520 8.235180 8.702303 8.003039 6.681372 35 H 8.179854 9.038452 8.958944 7.997379 7.017620 36 H 6.266688 7.325072 7.300060 6.200677 4.911991 37 H 2.912611 4.248314 5.290050 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386483 3.865534 3.390805 2.144232 1.082541 42 H 8.629521 9.736917 9.744171 8.637503 7.372434 43 H 8.475233 9.679324 9.902809 8.966632 7.654540 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093401 5.613462 6.080081 0.000000 35 H 10.079041 8.068096 6.990104 4.187499 0.000000 36 H 8.614027 6.907122 4.888417 3.966268 5.163306 37 H 6.629584 9.734657 9.760875 5.038968 7.636603 38 H 4.579474 11.774134 11.296489 6.834123 8.511921 39 H 2.673053 14.055446 13.177923 9.004475 9.926899 40 H 2.673625 13.260592 11.199739 8.624870 8.188774 41 H 4.594424 10.786819 8.888482 6.298093 6.382691 42 H 11.046244 5.198020 2.576385 4.787129 6.238429 43 H 11.257254 4.795941 3.547661 4.770931 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630422 2.244215 0.000000 39 H 8.328821 4.695335 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093065 4.788843 4.289260 4.949274 2.476241 42 H 2.497859 7.479696 8.880047 10.713783 8.883996 43 H 3.190404 6.906007 8.539537 10.563610 9.380929 41 42 43 41 H 0.000000 42 H 6.534147 0.000000 43 H 6.999175 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138659377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000064 -0.000045 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1736. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2051 653. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1150 254. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001015 0.000000374 -0.000000535 2 9 0.000000580 0.000002019 -0.000000453 3 9 0.000001355 -0.000000234 0.000000621 4 8 -0.000000724 -0.000000135 0.000000265 5 1 -0.000000443 -0.000000043 -0.000000466 6 7 0.000000657 -0.000000550 0.000000737 7 7 -0.000000110 -0.000000470 0.000000143 8 7 0.000000301 -0.000000639 0.000000333 9 7 -0.000000163 -0.000000201 -0.000000006 10 7 -0.000000450 -0.000000328 -0.000000147 11 6 0.000000378 0.000000124 -0.000000137 12 6 0.000000945 -0.000000517 0.000000381 13 6 0.000000354 -0.000000919 0.000000436 14 6 0.000000374 -0.000000017 -0.000000050 15 6 0.000000031 0.000000008 0.000000191 16 6 0.000000541 0.000000665 -0.000000150 17 6 0.000000731 0.000001580 -0.000000175 18 6 0.000001135 0.000001141 0.000000036 19 6 0.000001604 0.000000623 0.000000409 20 6 0.000001449 0.000000441 0.000000335 21 6 -0.000000100 -0.000000315 0.000000171 22 6 -0.000000362 -0.000000190 -0.000000159 23 6 -0.000001369 0.000000002 -0.000000325 24 6 -0.000000695 -0.000000067 -0.000000366 25 6 -0.000000717 -0.000000204 -0.000000226 26 6 -0.000001257 0.000000032 -0.000000230 27 6 -0.000001035 -0.000000192 -0.000000687 28 6 -0.000000528 -0.000000101 -0.000000195 29 6 -0.000000106 -0.000000533 -0.000000084 30 6 -0.000000101 0.000000033 0.000000149 31 6 -0.000000566 -0.000000211 0.000000015 32 1 0.000000025 0.000000077 0.000000014 33 1 0.000001242 -0.000000927 0.000000678 34 1 -0.000000165 0.000001062 -0.000000340 35 1 0.000001573 0.000001670 0.000000062 36 1 0.000000442 -0.000000599 0.000000290 37 1 -0.000001641 0.000000294 -0.000000720 38 1 -0.000001557 0.000000187 -0.000000677 39 1 -0.000001483 0.000000069 -0.000000575 40 1 0.000000322 -0.000000427 0.000000287 41 1 0.000000174 -0.000000412 0.000000250 42 1 0.000000649 -0.000001024 0.000000553 43 1 -0.000000271 -0.000001145 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000666 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 0.000000070 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 86 DE= -3.64D-12 DEPred=-1.72D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00231 0.00252 0.00336 0.00866 Eigenvalues --- 0.01209 0.01450 0.01556 0.01624 0.01827 Eigenvalues --- 0.01881 0.01960 0.02001 0.02032 0.02117 Eigenvalues --- 0.02132 0.02142 0.02173 0.02181 0.02212 Eigenvalues --- 0.02228 0.02236 0.02252 0.02319 0.02439 Eigenvalues --- 0.02480 0.02553 0.02581 0.02612 0.02829 Eigenvalues --- 0.02911 0.03830 0.04428 0.05255 0.05668 Eigenvalues --- 0.05728 0.05889 0.06604 0.06713 0.07520 Eigenvalues --- 0.07990 0.08470 0.09195 0.10166 0.12509 Eigenvalues --- 0.13027 0.14369 0.15566 0.15825 0.15890 Eigenvalues --- 0.15961 0.16000 0.16002 0.16018 0.16103 Eigenvalues --- 0.16438 0.17470 0.19106 0.20468 0.21137 Eigenvalues --- 0.22013 0.22439 0.22887 0.22916 0.23991 Eigenvalues --- 0.24065 0.24292 0.24376 0.24688 0.24993 Eigenvalues --- 0.25377 0.25859 0.26248 0.27161 0.28245 Eigenvalues --- 0.29082 0.29865 0.30813 0.31895 0.32146 Eigenvalues --- 0.33243 0.34253 0.34418 0.34971 0.35081 Eigenvalues --- 0.35202 0.35313 0.35378 0.35434 0.35473 Eigenvalues --- 0.35511 0.35637 0.35719 0.35778 0.35901 Eigenvalues --- 0.36003 0.36272 0.36816 0.40448 0.42419 Eigenvalues --- 0.42762 0.42952 0.44308 0.46041 0.46339 Eigenvalues --- 0.46915 0.47918 0.48425 0.49097 0.49747 Eigenvalues --- 0.51291 0.51615 0.51909 0.52912 0.53579 Eigenvalues --- 0.54356 0.56297 0.57045 0.58795 0.60669 Eigenvalues --- 0.64901 0.67576 1.32326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.14467401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41278 0.58722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D5 -0.81197 -0.00000 -0.00000 0.00000 -0.00000 -0.81197 D6 1.73867 0.00000 -0.00000 0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 -0.00000 0.00000 -0.00000 2.95992 D8 -0.00834 -0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 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-0.92706 D37 2.85158 0.00000 0.00000 0.00000 0.00000 2.85158 D38 1.54332 -0.00000 0.00000 -0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 -0.00000 0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 0.00000 -0.00000 2.45189 D42 -0.07202 -0.00000 -0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 0.00000 0.00000 -0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00001 -0.00000 0.00000 -2.86201 D48 0.29380 0.00000 0.00001 -0.00000 0.00001 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 0.00000 -0.26756 D50 2.88825 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00001 -0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00001 -0.00000 0.00001 -0.81889 D53 0.04939 0.00000 -0.00001 0.00000 -0.00001 0.04939 D54 3.05222 -0.00000 -0.00001 0.00000 -0.00000 3.05222 D55 -2.50199 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0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.949508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714845 5.283721 7.309067 2 9 0 -1.130379 7.886313 3.768951 3 9 0 3.826259 9.716510 3.933257 4 8 0 3.137650 5.680849 4.877201 5 1 0 3.380822 5.430047 3.960009 6 7 0 5.335948 7.391611 0.973717 7 7 0 4.510250 5.992801 2.527541 8 7 0 5.002901 7.110389 3.114379 9 7 0 2.012581 7.549081 8.470225 10 7 0 -0.431832 9.366595 15.445779 11 6 0 4.730236 6.212086 1.245465 12 6 0 5.485295 7.930077 2.170489 13 6 0 4.930813 7.266221 4.557768 14 6 0 3.525327 6.992673 5.056350 15 6 0 2.377725 8.046681 4.914709 16 6 0 1.040002 7.523724 4.556926 17 6 0 0.084625 8.353356 4.103976 18 6 0 0.277541 9.784789 4.203533 19 6 0 1.553421 10.216488 4.185633 20 6 0 2.587020 9.398805 4.376362 21 6 0 3.030355 7.621053 6.288094 22 6 0 2.280752 6.932595 7.358754 23 6 0 1.075193 5.487420 8.887491 24 6 0 1.326185 6.745620 9.353969 25 6 0 0.940861 7.293135 10.667805 26 6 0 0.253378 6.519223 11.609353 27 6 0 -0.101837 7.047234 12.837610 28 6 0 0.228703 8.370372 13.146670 29 6 0 0.915481 9.153479 12.215190 30 6 0 1.265648 8.614955 10.988940 31 6 0 -0.136883 8.921821 14.418765 32 1 0 4.443822 5.496625 0.488042 33 1 0 5.924461 8.890471 2.396115 34 1 0 0.834946 6.468741 4.676348 35 1 0 -0.580576 10.403744 4.459122 36 1 0 3.635178 8.426709 6.690382 37 1 0 0.561172 4.674028 9.376906 38 1 0 -0.009927 5.491685 11.387323 39 1 0 -0.634213 6.439758 13.560136 40 1 0 1.171450 10.179001 12.455087 41 1 0 1.797482 9.215133 10.261731 42 1 0 5.269821 8.266254 4.808493 43 1 0 5.592498 6.534123 5.027338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234616 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140105 4.309629 0.981466 0.000000 6 N 7.595541 7.061972 4.055020 4.795458 4.072861 7 N 5.583912 6.078090 4.038551 2.739024 1.908996 8 N 5.634131 6.216723 2.974376 2.937736 2.483904 9 N 2.562965 5.665147 5.345209 4.203081 5.167634 10 N 9.353297 11.790993 12.279738 11.748224 12.726180 11 C 6.835329 6.596804 4.508036 4.001007 3.130696 12 C 6.901049 6.806184 3.008503 4.230456 3.725767 13 C 4.673585 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960478 16 C 3.612106 2.337290 3.600070 2.810497 3.196754 17 C 4.727884 1.344100 3.985871 4.130513 4.408104 18 C 5.654184 2.403188 3.559650 5.047413 5.352890 19 C 5.840726 3.578564 2.340826 4.853871 5.128383 20 C 5.127901 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043023 4.676838 2.908479 3.875471 23 C 1.715246 6.067840 7.070927 4.513708 5.440523 24 C 2.543586 6.207118 6.667884 4.945360 5.920056 25 C 3.989726 7.227453 7.717020 6.399722 7.376925 26 C 4.706889 8.078094 9.050446 7.371821 8.335446 27 C 6.080715 9.165289 10.091704 8.702264 9.672435 28 C 6.768577 9.488046 9.982058 9.169494 10.147714 29 C 6.299528 8.782381 8.796594 8.416845 9.385620 30 C 4.984011 7.641996 7.586358 7.033259 8.001467 31 C 8.198321 10.746062 11.237612 10.595655 11.573777 32 H 7.349763 6.895410 5.482547 4.583093 3.631660 33 H 7.407199 7.256981 2.729028 4.921766 4.570601 34 H 3.018229 2.587543 4.477516 2.442040 2.841393 35 H 6.293312 2.667598 4.490994 6.025424 6.378044 36 H 3.734812 5.615809 3.049892 3.327898 4.061972 37 H 2.445127 6.680514 8.106833 5.281976 6.153435 38 H 4.432862 8.064071 9.387683 7.233582 8.164924 39 H 6.777193 9.909894 11.104491 9.497170 10.454781 40 H 7.123241 9.273822 8.937757 9.029045 9.979992 41 H 4.917424 7.245297 6.664601 6.578782 7.519677 42 H 5.271264 6.495195 2.225567 3.351894 3.511739 43 H 4.669687 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149761 0.000000 10 N 15.703771 14.236838 13.663463 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605112 13 C 3.609055 2.433165 1.453565 4.889111 12.317399 14 C 4.483904 2.892178 2.443018 3.775252 11.368151 15 C 4.971078 3.803243 3.318038 3.608688 10.979036 16 C 5.595712 4.301716 4.237494 4.032426 11.141346 17 C 6.188689 5.257712 5.168531 4.840248 11.398679 18 C 6.461152 5.924859 5.537842 5.119903 11.272364 19 C 5.709977 5.415869 4.763858 5.067900 11.465358 20 C 4.812840 4.326410 3.558923 4.528926 11.473731 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578334 2.458343 5.386331 26 C 11.819912 10.043773 9.750488 3.742930 4.826511 27 C 13.055270 11.343752 10.981966 4.878183 3.505835 28 C 13.237171 11.694032 11.181565 5.072068 2.591268 29 C 12.207187 10.805684 10.183614 4.219299 3.506761 30 C 10.879734 9.433897 8.845310 2.835123 4.828024 31 C 14.596669 13.098711 12.549415 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348261 14.523184 34 H 5.900864 4.283895 4.497034 4.116729 11.224212 35 H 7.498416 7.007420 6.620403 5.564396 11.036505 36 H 6.053454 4.900909 4.048600 2.563375 9.699533 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858807 9.958859 9.807664 4.102789 5.627077 39 H 13.963050 12.181273 11.888677 5.843227 3.487547 40 H 12.527348 11.279540 10.552025 4.848000 3.489234 41 H 10.105107 8.806829 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119054 43 H 4.151258 2.777278 2.083056 5.069459 12.363631 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147449 2.693470 1.564603 0.000000 16 C 5.128743 5.061703 3.899323 2.590035 1.480202 17 C 5.859849 5.751937 4.987317 3.820590 2.451459 18 C 6.429686 5.890155 5.302981 4.367072 2.817369 19 C 5.896776 4.974747 4.499926 3.878084 2.432918 20 C 4.954904 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064358 4.790259 4.901979 24 C 8.810225 8.384719 6.022284 4.833920 4.743998 25 C 10.213154 9.657223 7.297465 6.185318 5.977501 26 C 11.293660 10.883731 8.494778 7.339730 7.187783 27 C 12.586669 12.074060 9.691817 8.585296 8.361787 28 C 12.905839 12.177937 9.853843 8.844154 8.514003 29 C 11.980777 11.102970 8.849901 7.920187 7.527296 30 C 10.616613 9.799978 7.524128 6.552372 6.201285 31 C 14.302705 13.513427 11.209898 10.236611 9.869965 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197126 5.480929 4.174466 2.767139 2.219657 35 H 7.490148 6.939140 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751989 2.176829 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880974 38 H 11.218085 11.004238 8.614100 7.404877 7.356876 39 H 13.434294 13.015125 10.615798 9.482713 9.295018 40 H 12.411970 11.377164 9.218717 8.392540 7.928378 41 H 9.945471 8.984405 6.793469 5.917835 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120759 4.175539 4.701414 4.624031 3.882095 23 C 4.785558 5.663641 6.406488 6.685824 6.159126 24 C 4.868159 5.629273 6.071507 6.229788 5.779764 25 C 6.116031 6.703809 6.959536 7.137210 6.835637 26 C 7.166904 7.728079 8.093866 8.394730 8.127363 27 C 8.372608 8.832728 9.065618 9.361664 9.184365 28 C 8.669413 9.043858 9.054428 9.244631 9.139893 29 C 7.830748 8.192821 8.061773 8.124700 8.018819 30 C 6.527826 6.990421 6.956049 6.995192 6.788714 31 C 10.029736 10.332816 10.259992 10.452286 10.416191 32 H 5.678991 6.343382 7.039255 6.656102 5.813240 33 H 5.513170 6.108107 5.996187 4.905780 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393325 4.393464 3.716287 2.719981 37 H 5.619809 6.447352 7.277645 7.658507 7.171682 38 H 7.203184 7.825934 8.373782 8.753980 8.435835 39 H 9.221484 9.674582 9.978304 10.340732 10.172217 40 H 8.333590 8.617147 8.309189 8.278356 8.238831 41 H 5.998287 6.449379 6.271881 6.162893 5.940932 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344901 9.049778 9.480733 10.914474 33 H 5.013459 6.460470 8.788294 8.611402 9.788186 34 H 2.957257 3.082340 4.330638 4.711487 6.048834 35 H 4.911957 5.352004 6.820723 6.401339 7.109036 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206927 7.349720 43 H 3.055405 4.069637 6.033441 6.079958 7.350421 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647948 12.780758 11.405860 33 H 11.075547 12.195844 12.177298 11.026028 9.778399 34 H 6.957537 8.235193 8.702303 8.003027 6.681359 35 H 8.179901 9.038496 8.958963 7.997371 7.017609 36 H 6.266685 7.325070 7.300061 6.200682 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629514 9.736912 9.744173 8.637512 7.372444 43 H 8.475219 9.679312 9.902810 8.966646 7.654554 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093401 5.613457 6.080082 0.000000 35 H 10.079060 8.068077 6.990100 4.187498 0.000000 36 H 8.614028 6.907121 4.888417 3.966267 5.163310 37 H 6.629583 9.734656 9.760876 5.038967 7.636611 38 H 4.579474 11.774134 11.296483 6.834152 8.511988 39 H 2.673054 14.055446 13.177919 9.004496 9.926959 40 H 2.673625 13.260589 11.199747 8.624850 8.188746 41 H 4.594424 10.786817 8.888491 6.298067 6.382651 42 H 11.046246 5.198020 2.576386 4.787132 6.238435 43 H 11.257256 4.795942 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630416 2.244214 0.000000 39 H 8.328817 4.695334 2.451466 0.000000 40 H 6.509401 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880033 10.713774 8.884011 43 H 3.190408 6.906007 8.539512 10.563592 9.380952 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138978675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000028 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3329 3222. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 0.000000062 -0.000000442 2 9 0.000000741 0.000002014 -0.000000394 3 9 0.000001380 -0.000000214 0.000000592 4 8 -0.000000503 -0.000000051 -0.000000202 5 1 -0.000000533 -0.000000032 -0.000000156 6 7 0.000000802 -0.000000385 0.000000304 7 7 0.000000036 -0.000000148 0.000000062 8 7 0.000000316 -0.000000699 0.000000343 9 7 -0.000000322 -0.000000168 0.000000094 10 7 -0.000000431 -0.000000371 -0.000000220 11 6 0.000000179 -0.000000268 0.000000199 12 6 0.000000820 -0.000000635 0.000000698 13 6 0.000000176 -0.000000807 0.000000304 14 6 0.000000038 -0.000000311 0.000000102 15 6 0.000000648 0.000000180 0.000000178 16 6 0.000000227 0.000000915 -0.000000233 17 6 0.000000551 0.000001468 -0.000000242 18 6 0.000001414 0.000001286 0.000000117 19 6 0.000001425 0.000000679 0.000000377 20 6 0.000001185 0.000000305 0.000000344 21 6 0.000000167 -0.000000262 0.000000029 22 6 -0.000000396 -0.000000161 -0.000000093 23 6 -0.000001193 0.000000207 -0.000000504 24 6 -0.000000739 -0.000000055 -0.000000261 25 6 -0.000000675 -0.000000100 -0.000000243 26 6 -0.000001140 0.000000092 -0.000000602 27 6 -0.000001209 -0.000000206 -0.000000479 28 6 -0.000000540 -0.000000271 -0.000000277 29 6 0.000000054 -0.000000232 -0.000000053 30 6 -0.000000120 -0.000000437 -0.000000019 31 6 -0.000000669 -0.000000045 0.000000365 32 1 0.000000035 0.000000072 -0.000000036 33 1 0.000001246 -0.000000854 0.000000778 34 1 -0.000000168 0.000000880 -0.000000380 35 1 0.000001637 0.000001577 0.000000058 36 1 0.000000403 -0.000000586 0.000000386 37 1 -0.000001615 0.000000305 -0.000000741 38 1 -0.000001633 0.000000228 -0.000000682 39 1 -0.000001554 0.000000128 -0.000000584 40 1 0.000000368 -0.000000487 0.000000355 41 1 0.000000263 -0.000000423 0.000000258 42 1 0.000000606 -0.000001011 0.000000576 43 1 -0.000000190 -0.000001180 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000078 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 87 DE= -7.73D-12 DEPred=-1.95D-11 R= 3.97D-01 Trust test= 3.97D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00234 0.00329 0.00554 0.00938 Eigenvalues --- 0.01222 0.01478 0.01547 0.01665 0.01826 Eigenvalues --- 0.01880 0.01964 0.01998 0.02047 0.02118 Eigenvalues --- 0.02131 0.02168 0.02174 0.02185 0.02215 Eigenvalues --- 0.02230 0.02236 0.02258 0.02333 0.02445 Eigenvalues --- 0.02486 0.02557 0.02601 0.02611 0.02890 Eigenvalues --- 0.02943 0.03893 0.03921 0.05322 0.05674 Eigenvalues --- 0.05735 0.05896 0.06602 0.06712 0.07527 Eigenvalues --- 0.08082 0.08492 0.09231 0.10312 0.12358 Eigenvalues --- 0.12983 0.14265 0.15520 0.15821 0.15884 Eigenvalues --- 0.15966 0.16000 0.16003 0.16018 0.16103 Eigenvalues --- 0.16401 0.17557 0.18952 0.20526 0.21157 Eigenvalues --- 0.21999 0.22385 0.22868 0.22941 0.23983 Eigenvalues --- 0.24074 0.24274 0.24455 0.24693 0.24995 Eigenvalues --- 0.25348 0.25884 0.26376 0.26857 0.28158 Eigenvalues --- 0.29188 0.29887 0.30861 0.31954 0.32240 Eigenvalues --- 0.33250 0.34280 0.34467 0.34959 0.35093 Eigenvalues --- 0.35217 0.35328 0.35378 0.35424 0.35473 Eigenvalues --- 0.35514 0.35642 0.35712 0.35798 0.35887 Eigenvalues --- 0.36007 0.36280 0.36828 0.40537 0.42384 Eigenvalues --- 0.42762 0.43320 0.44341 0.46047 0.46354 Eigenvalues --- 0.46922 0.47876 0.48368 0.48882 0.49647 Eigenvalues --- 0.51393 0.51614 0.51851 0.52937 0.53551 Eigenvalues --- 0.54263 0.56272 0.57012 0.58831 0.60629 Eigenvalues --- 0.64930 0.67609 1.35960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.30859294D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50245 0.49755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 -0.00000 0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 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2.12062 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 -0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 -0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81197 -0.00000 0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 0.00000 0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 0.00000 -0.00000 -0.00000 2.95992 D8 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 -0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.604782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714838 5.283727 7.309065 2 9 0 -1.130381 7.886285 3.768934 3 9 0 3.826244 9.716514 3.933249 4 8 0 3.137657 5.680851 4.877206 5 1 0 3.380833 5.430048 3.960015 6 7 0 5.335956 7.391614 0.973722 7 7 0 4.510263 5.992804 2.527548 8 7 0 5.002905 7.110397 3.114384 9 7 0 2.012576 7.549085 8.470224 10 7 0 -0.431807 9.366588 15.445792 11 6 0 4.730250 6.212087 1.245472 12 6 0 5.485297 7.930085 2.170493 13 6 0 4.930811 7.266233 4.557772 14 6 0 3.525325 6.992679 5.056351 15 6 0 2.377718 8.046678 4.914704 16 6 0 1.039998 7.523713 4.556918 17 6 0 0.084618 8.353338 4.103962 18 6 0 0.277525 9.784772 4.203516 19 6 0 1.553402 10.216478 4.185619 20 6 0 2.587006 9.398803 4.376353 21 6 0 3.030346 7.621059 6.288091 22 6 0 2.280745 6.932600 7.358753 23 6 0 1.075187 5.487425 8.887490 24 6 0 1.326181 6.745624 9.353968 25 6 0 0.940860 7.293138 10.667806 26 6 0 0.253344 6.519237 11.609339 27 6 0 -0.101865 7.047246 12.837599 28 6 0 0.228716 8.370370 13.146677 29 6 0 0.915527 9.153465 12.215212 30 6 0 1.265686 8.614944 10.988959 31 6 0 -0.136863 8.921816 14.418776 32 1 0 4.443843 5.496621 0.488051 33 1 0 5.924456 8.890482 2.396118 34 1 0 0.834949 6.468728 4.676342 35 1 0 -0.580597 10.403722 4.459100 36 1 0 3.635164 8.426720 6.690380 37 1 0 0.561169 4.674031 9.376906 38 1 0 -0.009996 5.491712 11.387295 39 1 0 -0.634267 6.439780 13.560113 40 1 0 1.171526 10.178976 12.455122 41 1 0 1.797546 9.215113 10.261761 42 1 0 5.269812 8.266270 4.808495 43 1 0 5.592499 6.534141 5.027347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234607 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743406 5.140103 4.309629 0.981466 0.000000 6 N 7.595542 7.061970 4.055020 4.795457 4.072861 7 N 5.583914 6.078090 4.038551 2.739024 1.908996 8 N 5.634134 6.216722 2.974377 2.937736 2.483905 9 N 2.562965 5.665158 5.345211 4.203081 5.167634 10 N 9.353297 11.791027 12.279743 11.748223 12.726180 11 C 6.835330 6.596803 4.508036 4.001007 3.130696 12 C 6.901050 6.806183 3.008503 4.230456 3.725767 13 C 4.673589 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715680 3.693951 2.418643 2.485167 2.960477 16 C 3.612100 2.337290 3.600070 2.810497 3.196753 17 C 4.727876 1.344100 3.985870 4.130513 4.408104 18 C 5.654177 2.403189 3.559650 5.047413 5.352890 19 C 5.840720 3.578564 2.340826 4.853871 5.128383 20 C 5.127897 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871155 3.251102 2.401358 3.216102 22 C 1.743991 5.043025 4.676839 2.908479 3.875471 23 C 1.715246 6.067839 7.070927 4.513709 5.440524 24 C 2.543586 6.207126 6.667886 4.945361 5.920057 25 C 3.989726 7.227468 7.717023 6.399721 7.376926 26 C 4.706889 8.078085 9.050445 7.371823 8.335447 27 C 6.080715 9.165289 10.091704 8.702264 9.672436 28 C 6.768577 9.488074 9.982062 9.169493 10.147714 29 C 6.299528 8.782431 8.796602 8.416843 9.385619 30 C 4.984011 7.642044 7.586366 7.033257 8.001466 31 C 8.198321 10.746094 11.237617 10.595654 11.573777 32 H 7.349763 6.895409 5.482546 4.583093 3.631660 33 H 7.407201 7.256980 2.729028 4.921766 4.570601 34 H 3.018222 2.587543 4.477516 2.442040 2.841391 35 H 6.293304 2.667598 4.490994 6.025424 6.378044 36 H 3.734813 5.615811 3.049893 3.327898 4.061972 37 H 2.445127 6.680514 8.106833 5.281977 6.153436 38 H 4.432862 8.064036 9.387678 7.233585 8.164926 39 H 6.777194 9.909879 11.104488 9.497172 10.454783 40 H 7.123241 9.273892 8.937769 9.029043 9.979990 41 H 4.917423 7.245366 6.664614 6.578779 7.519675 42 H 5.271267 6.495194 2.225568 3.351894 3.511740 43 H 4.669693 6.972017 3.800553 2.603248 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317392 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971078 3.803243 3.318039 3.608691 10.979044 16 C 5.595712 4.301715 4.237494 4.032433 11.141364 17 C 6.188689 5.257712 5.168531 4.840257 11.398705 18 C 6.461153 5.924859 5.537843 5.119912 11.272391 19 C 5.709978 5.415870 4.763859 5.067905 11.465377 20 C 4.812840 4.326410 3.558923 4.528930 11.473742 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403194 5.045437 1.298976 8.870312 23 C 9.187372 7.245965 7.168665 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458342 5.386331 26 C 11.819912 10.043775 9.750490 3.742930 4.826511 27 C 13.055270 11.343753 10.981966 4.878183 3.505835 28 C 13.237171 11.694031 11.181561 5.072068 2.591268 29 C 12.207186 10.805680 10.183607 4.219299 3.506762 30 C 10.879733 9.433894 8.845303 2.835123 4.828024 31 C 14.596668 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348260 14.523180 34 H 5.900862 4.283894 4.497033 4.116737 11.224229 35 H 7.498417 7.007421 6.620404 5.564406 11.036538 36 H 6.053454 4.900909 4.048601 2.563373 9.699528 37 H 10.039788 8.015497 8.055065 3.345832 7.735469 38 H 11.858808 9.958862 9.807669 4.102790 5.627077 39 H 13.963051 12.181275 11.888679 5.843227 3.487547 40 H 12.527346 11.279535 10.552015 4.847999 3.489235 41 H 10.105105 8.806824 8.111051 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119045 43 H 4.151259 2.777278 2.083056 5.069455 12.363617 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147449 2.693470 1.564603 0.000000 16 C 5.128742 5.061703 3.899323 2.590035 1.480202 17 C 5.859849 5.751937 4.987317 3.820590 2.451459 18 C 6.429686 5.890155 5.302981 4.367072 2.817369 19 C 5.896777 4.974748 4.499926 3.878084 2.432918 20 C 4.954904 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870356 2.617946 2.687740 23 C 8.502062 8.398434 6.064359 4.790260 4.901978 24 C 8.810225 8.384719 6.022283 4.833920 4.744000 25 C 10.213155 9.657221 7.297461 6.185318 5.977505 26 C 11.293661 10.883732 8.494780 7.339731 7.187780 27 C 12.586670 12.074061 9.691817 8.585296 8.361786 28 C 12.905839 12.177935 9.853837 8.844153 8.514010 29 C 11.980777 11.102965 8.849889 7.920185 7.527310 30 C 10.616613 9.799973 7.524116 6.552369 6.201299 31 C 14.302705 13.513424 11.209891 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197125 5.480928 4.174465 2.767139 2.219658 35 H 7.490148 6.939140 6.342649 5.371268 3.809837 36 H 5.979200 4.909074 2.751989 2.176830 2.208761 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004242 8.614109 7.404880 7.356865 39 H 13.434295 13.015127 10.615803 9.482715 9.295014 40 H 12.411969 11.377158 9.218700 8.392537 7.928398 41 H 9.945470 8.984398 6.793450 5.917831 5.503894 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120761 4.175540 4.701415 4.624031 3.882095 23 C 4.785557 5.663640 6.406486 6.685822 6.159126 24 C 4.868164 5.629279 6.071512 6.229791 5.779766 25 C 6.116040 6.703821 6.959548 7.137217 6.835642 26 C 7.166899 7.728070 8.093857 8.394722 8.127359 27 C 8.372608 8.832727 9.065616 9.361662 9.184364 28 C 8.669427 9.043879 9.054449 9.244645 9.139901 29 C 7.830776 8.192862 8.061815 8.124730 8.018837 30 C 6.527854 6.990461 6.956091 6.995222 6.788732 31 C 10.029753 10.332841 10.260017 10.452303 10.416200 32 H 5.678990 6.343381 7.039256 6.656103 5.813240 33 H 5.513170 6.108107 5.996188 4.905781 3.913860 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619808 6.447350 7.277643 7.658505 7.171681 38 H 7.203164 7.825905 8.373752 8.753957 8.435822 39 H 9.221475 9.674569 9.978289 10.340720 10.172211 40 H 8.333628 8.617203 8.309250 8.278400 8.238857 41 H 5.998328 6.449439 6.271946 6.162940 5.940960 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013459 6.460471 8.788294 8.611402 9.788185 34 H 2.957258 3.082342 4.330639 4.711494 6.048844 35 H 4.911958 5.352005 6.820721 6.401345 7.109050 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477272 6.206925 7.349717 43 H 3.055405 4.069636 6.033442 6.079955 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647950 12.780760 11.405861 33 H 11.075548 12.195844 12.177294 11.026021 9.778393 34 H 6.957533 8.235195 8.702318 8.003054 6.681386 35 H 8.179889 9.038493 8.958990 7.997424 7.017659 36 H 6.266686 7.325070 7.300057 6.200674 4.911989 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629517 9.736912 9.744166 8.637498 7.372431 43 H 8.475224 9.679313 9.902799 8.966623 7.654532 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093418 5.613456 6.080082 0.000000 35 H 10.079091 8.068077 6.990101 4.187498 0.000000 36 H 8.614024 6.907121 4.888417 3.966268 5.163311 37 H 6.629583 9.734657 9.760876 5.038968 7.636609 38 H 4.579474 11.774133 11.296487 6.834134 8.511951 39 H 2.673054 14.055446 13.177921 9.004490 9.926941 40 H 2.673625 13.260591 11.199738 8.624885 8.188822 41 H 4.594424 10.786819 8.888482 6.298105 6.382728 42 H 11.046238 5.198020 2.576386 4.787132 6.238434 43 H 11.257243 4.795943 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630420 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509391 6.336590 4.950424 4.296916 0.000000 41 H 4.093063 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880042 10.713778 8.883991 43 H 3.190407 6.906009 8.539529 10.563599 9.380921 41 42 43 41 H 0.000000 42 H 6.534144 0.000000 43 H 6.999169 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135831536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000017 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3380 2624. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001066 0.000000153 -0.000000467 2 9 0.000000493 0.000001941 -0.000000466 3 9 0.000001276 -0.000000254 0.000000646 4 8 -0.000000563 -0.000000142 -0.000000177 5 1 -0.000000508 -0.000000032 -0.000000182 6 7 0.000000786 -0.000000392 0.000000476 7 7 -0.000000083 -0.000000349 0.000000089 8 7 0.000000362 -0.000000546 0.000000314 9 7 -0.000000242 -0.000000219 -0.000000093 10 7 -0.000000462 -0.000000339 -0.000000162 11 6 0.000000253 -0.000000124 0.000000119 12 6 0.000000849 -0.000000682 0.000000521 13 6 0.000000212 -0.000000837 0.000000386 14 6 0.000000033 -0.000000167 0.000000089 15 6 0.000000388 0.000000277 -0.000000016 16 6 0.000000371 0.000000908 -0.000000147 17 6 0.000000868 0.000001329 -0.000000121 18 6 0.000001360 0.000001264 0.000000068 19 6 0.000001706 0.000000720 0.000000347 20 6 0.000001183 0.000000250 0.000000356 21 6 0.000000072 -0.000000295 0.000000254 22 6 -0.000000310 -0.000000119 -0.000000079 23 6 -0.000001223 0.000000128 -0.000000518 24 6 -0.000000703 -0.000000027 -0.000000267 25 6 -0.000000694 -0.000000085 -0.000000216 26 6 -0.000001146 0.000000038 -0.000000433 27 6 -0.000001094 0.000000015 -0.000000421 28 6 -0.000000576 -0.000000229 -0.000000177 29 6 -0.000000115 -0.000000354 0.000000091 30 6 -0.000000176 -0.000000284 0.000000042 31 6 -0.000000534 -0.000000223 -0.000000043 32 1 0.000000028 0.000000095 -0.000000013 33 1 0.000001224 -0.000000901 0.000000768 34 1 -0.000000165 0.000000984 -0.000000396 35 1 0.000001552 0.000001663 0.000000096 36 1 0.000000388 -0.000000611 0.000000337 37 1 -0.000001652 0.000000271 -0.000000728 38 1 -0.000001566 0.000000186 -0.000000669 39 1 -0.000001469 0.000000099 -0.000000603 40 1 0.000000301 -0.000000502 0.000000283 41 1 0.000000211 -0.000000399 0.000000216 42 1 0.000000608 -0.000001011 0.000000571 43 1 -0.000000177 -0.000001195 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 88 DE= -2.36D-11 DEPred=-3.60D-11 R= 6.56D-01 Trust test= 6.56D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00161 0.00277 0.00380 0.00861 Eigenvalues --- 0.01221 0.01441 0.01556 0.01626 0.01828 Eigenvalues --- 0.01882 0.01959 0.01998 0.02025 0.02115 Eigenvalues --- 0.02122 0.02139 0.02173 0.02182 0.02213 Eigenvalues --- 0.02229 0.02236 0.02254 0.02325 0.02442 Eigenvalues --- 0.02487 0.02556 0.02575 0.02612 0.02821 Eigenvalues --- 0.02889 0.03862 0.04467 0.05268 0.05650 Eigenvalues --- 0.05738 0.05887 0.06589 0.06709 0.07525 Eigenvalues --- 0.07954 0.08492 0.09215 0.10192 0.12536 Eigenvalues --- 0.13066 0.14373 0.15559 0.15812 0.15881 Eigenvalues --- 0.15963 0.16000 0.16002 0.16018 0.16103 Eigenvalues --- 0.16417 0.17406 0.19045 0.20429 0.21175 Eigenvalues --- 0.22012 0.22430 0.22868 0.22925 0.23988 Eigenvalues --- 0.24072 0.24288 0.24372 0.24704 0.24993 Eigenvalues --- 0.25389 0.25872 0.26304 0.27269 0.28300 Eigenvalues --- 0.29135 0.29889 0.30929 0.31817 0.32116 Eigenvalues --- 0.33233 0.34264 0.34431 0.34983 0.35102 Eigenvalues --- 0.35181 0.35319 0.35378 0.35430 0.35473 Eigenvalues --- 0.35513 0.35639 0.35738 0.35789 0.35919 Eigenvalues --- 0.36007 0.36280 0.36808 0.40465 0.42410 Eigenvalues --- 0.42764 0.43136 0.43938 0.46044 0.46402 Eigenvalues --- 0.46933 0.47932 0.48422 0.49097 0.49821 Eigenvalues --- 0.51365 0.51651 0.51985 0.52937 0.53466 Eigenvalues --- 0.54358 0.56318 0.56920 0.58829 0.60629 Eigenvalues --- 0.64913 0.67619 1.33335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.58795625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77313 0.22687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 -0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 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-0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-3.642881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714838 5.283726 7.309065 2 9 0 -1.130380 7.886291 3.768935 3 9 0 3.826248 9.716513 3.933252 4 8 0 3.137655 5.680851 4.877205 5 1 0 3.380830 5.430047 3.960014 6 7 0 5.335954 7.391614 0.973722 7 7 0 4.510260 5.992803 2.527547 8 7 0 5.002904 7.110395 3.114383 9 7 0 2.012576 7.549085 8.470225 10 7 0 -0.431811 9.366589 15.445790 11 6 0 4.730248 6.212086 1.245471 12 6 0 5.485296 7.930083 2.170493 13 6 0 4.930811 7.266230 4.557772 14 6 0 3.525325 6.992678 5.056351 15 6 0 2.377719 8.046679 4.914705 16 6 0 1.039999 7.523715 4.556918 17 6 0 0.084620 8.353342 4.103964 18 6 0 0.277529 9.784776 4.203518 19 6 0 1.553407 10.216480 4.185621 20 6 0 2.587009 9.398803 4.376355 21 6 0 3.030347 7.621058 6.288092 22 6 0 2.280746 6.932599 7.358753 23 6 0 1.075187 5.487424 8.887489 24 6 0 1.326181 6.745624 9.353969 25 6 0 0.940861 7.293137 10.667806 26 6 0 0.253352 6.519234 11.609343 27 6 0 -0.101858 7.047242 12.837603 28 6 0 0.228714 8.370370 13.146676 29 6 0 0.915516 9.153468 12.215207 30 6 0 1.265677 8.614947 10.988955 31 6 0 -0.136867 8.921816 14.418774 32 1 0 4.443839 5.496621 0.488050 33 1 0 5.924456 8.890480 2.396117 34 1 0 0.834948 6.468731 4.676342 35 1 0 -0.580592 10.403727 4.459103 36 1 0 3.635165 8.426718 6.690380 37 1 0 0.561168 4.674031 9.376905 38 1 0 -0.009979 5.491705 11.387302 39 1 0 -0.634253 6.439774 13.560119 40 1 0 1.171508 10.178982 12.455114 41 1 0 1.797531 9.215118 10.261754 42 1 0 5.269814 8.266266 4.808495 43 1 0 5.592499 6.534136 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140104 4.309629 0.981466 0.000000 6 N 7.595541 7.061969 4.055020 4.795457 4.072861 7 N 5.583914 6.078089 4.038551 2.739024 1.908997 8 N 5.634133 6.216721 2.974377 2.937736 2.483905 9 N 2.562965 5.665157 5.345210 4.203081 5.167633 10 N 9.353297 11.791023 12.279741 11.748223 12.726180 11 C 6.835329 6.596802 4.508036 4.001007 3.130696 12 C 6.901050 6.806181 3.008503 4.230456 3.725767 13 C 4.673588 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196753 17 C 4.727878 1.344100 3.985871 4.130513 4.408103 18 C 5.654178 2.403189 3.559650 5.047413 5.352890 19 C 5.840721 3.578564 2.340825 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676838 2.908479 3.875471 23 C 1.715246 6.067840 7.070926 4.513709 5.440523 24 C 2.543586 6.207126 6.667885 4.945360 5.920056 25 C 3.989726 7.227467 7.717022 6.399721 7.376925 26 C 4.706889 8.078090 9.050444 7.371822 8.335446 27 C 6.080715 9.165292 10.091703 8.702264 9.672436 28 C 6.768577 9.488071 9.982061 9.169493 10.147714 29 C 6.299528 8.782422 8.796599 8.416843 9.385619 30 C 4.984011 7.642036 7.586364 7.033257 8.001466 31 C 8.198321 10.746090 11.237615 10.595654 11.573776 32 H 7.349763 6.895408 5.482547 4.583093 3.631660 33 H 7.407200 7.256978 2.729027 4.921765 4.570601 34 H 3.018224 2.587543 4.477516 2.442040 2.841391 35 H 6.293305 2.667598 4.490993 6.025424 6.378044 36 H 3.734813 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680514 8.106832 5.281976 6.153435 38 H 4.432862 8.064047 9.387678 7.233584 8.164925 39 H 6.777194 9.909886 11.104488 9.497171 10.454782 40 H 7.123241 9.273879 8.937766 9.029043 9.979990 41 H 4.917423 7.245353 6.664610 6.578780 7.519675 42 H 5.271267 6.495195 2.225567 3.351894 3.511740 43 H 4.669692 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483903 2.892178 2.443018 3.775252 11.368150 15 C 4.971077 3.803243 3.318038 3.608691 10.979043 16 C 5.595711 4.301715 4.237494 4.032433 11.141362 17 C 6.188687 5.257711 5.168530 4.840256 11.398702 18 C 6.461151 5.924859 5.537842 5.119911 11.272388 19 C 5.709976 5.415869 4.763858 5.067905 11.465375 20 C 4.812839 4.326410 3.558923 4.528930 11.473741 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043774 9.750489 3.742930 4.826512 27 C 13.055269 11.343752 10.981966 4.878183 3.505835 28 C 13.237171 11.694031 11.181562 5.072068 2.591268 29 C 12.207186 10.805681 10.183609 4.219299 3.506762 30 C 10.879733 9.433895 8.845305 2.835123 4.828024 31 C 14.596668 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348260 14.523181 34 H 5.900861 4.283894 4.497032 4.116737 11.224228 35 H 7.498415 7.007420 6.620403 5.564405 11.036534 36 H 6.053454 4.900909 4.048601 2.563373 9.699529 37 H 10.039787 8.015497 8.055065 3.345832 7.735469 38 H 11.858807 9.958861 9.807667 4.102790 5.627077 39 H 13.963050 12.181274 11.888678 5.843227 3.487547 40 H 12.527346 11.279537 10.552017 4.848000 3.489235 41 H 10.105105 8.806825 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119047 43 H 4.151259 2.777278 2.083056 5.069456 12.363620 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564603 0.000000 16 C 5.128741 5.061702 3.899323 2.590035 1.480202 17 C 5.859848 5.751935 4.987317 3.820590 2.451459 18 C 6.429685 5.890153 5.302981 4.367072 2.817369 19 C 5.896776 4.974746 4.499926 3.878084 2.432918 20 C 4.954904 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870356 2.617946 2.687741 23 C 8.502061 8.398434 6.064359 4.790259 4.901978 24 C 8.810225 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297462 6.185318 5.977505 26 C 11.293660 10.883731 8.494779 7.339731 7.187781 27 C 12.586669 12.074060 9.691817 8.585296 8.361787 28 C 12.905839 12.177935 9.853838 8.844153 8.514009 29 C 11.980777 11.102966 8.849891 7.920185 7.527308 30 C 10.616613 9.799974 7.524118 6.552370 6.201297 31 C 14.302705 13.513424 11.209893 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197124 5.480927 4.174465 2.767139 2.219658 35 H 7.490147 6.939139 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208761 37 H 9.266448 9.315648 7.002666 5.729706 5.880973 38 H 11.218085 11.004240 8.614107 7.404879 7.356868 39 H 13.434295 13.015126 10.615801 9.482714 9.295016 40 H 12.411970 11.377159 9.218704 8.392537 7.928395 41 H 9.945471 8.984399 6.793454 5.917832 5.503890 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120761 4.175540 4.701415 4.624031 3.882095 23 C 4.785558 5.663641 6.406487 6.685823 6.159126 24 C 4.868164 5.629279 6.071512 6.229791 5.779766 25 C 6.116040 6.703821 6.959547 7.137217 6.835642 26 C 7.166902 7.728075 8.093861 8.394725 8.127361 27 C 8.372610 8.832730 9.065619 9.361664 9.184365 28 C 8.669426 9.043877 9.054447 9.244644 9.139900 29 C 7.830772 8.192855 8.061808 8.124725 8.018834 30 C 6.527849 6.990454 6.956083 6.995216 6.788728 31 C 10.029751 10.332838 10.260014 10.452302 10.416199 32 H 5.678990 6.343380 7.039255 6.656102 5.813240 33 H 5.513168 6.108105 5.996186 4.905779 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393464 3.716286 2.719981 37 H 5.619809 6.447351 7.277644 7.658506 7.171681 38 H 7.203170 7.825914 8.373761 8.753964 8.435825 39 H 9.221479 9.674575 9.978295 10.340725 10.172213 40 H 8.333621 8.617193 8.309238 8.278392 8.238852 41 H 5.998320 6.449427 6.271933 6.162931 5.940955 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914475 33 H 5.013458 6.460470 8.788294 8.611401 9.788185 34 H 2.957258 3.082343 4.330640 4.711494 6.048843 35 H 4.911958 5.352005 6.820722 6.401345 7.109049 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349717 43 H 3.055405 4.069636 6.033442 6.079955 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647949 12.780759 11.405861 33 H 11.075547 12.195843 12.177295 11.026022 9.778394 34 H 6.957536 8.235196 8.702317 8.003050 6.681381 35 H 8.179895 9.038497 8.958987 7.997415 7.017650 36 H 6.266686 7.325070 7.300058 6.200675 4.911991 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736912 9.744167 8.637501 7.372433 43 H 8.475222 9.679312 9.902801 8.966628 7.654537 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093416 5.613455 6.080081 0.000000 35 H 10.079088 8.068076 6.990098 4.187498 0.000000 36 H 8.614025 6.907121 4.888416 3.966268 5.163310 37 H 6.629583 9.734656 9.760876 5.038968 7.636610 38 H 4.579475 11.774133 11.296486 6.834140 8.511962 39 H 2.673054 14.055446 13.177920 9.004493 9.926948 40 H 2.673625 13.260591 11.199740 8.624879 8.188807 41 H 4.594424 10.786818 8.888484 6.298098 6.382713 42 H 11.046240 5.198020 2.576386 4.787132 6.238435 43 H 11.257245 4.795942 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880040 10.713777 8.883996 43 H 3.190408 6.906008 8.539524 10.563597 9.380928 41 42 43 41 H 0.000000 42 H 6.534149 0.000000 43 H 6.999177 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136562458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000005 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1932 30. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001052 0.000000162 -0.000000470 2 9 0.000000444 0.000001949 -0.000000483 3 9 0.000001227 -0.000000260 0.000000636 4 8 -0.000000531 -0.000000115 -0.000000152 5 1 -0.000000504 -0.000000040 -0.000000203 6 7 0.000000767 -0.000000425 0.000000588 7 7 -0.000000114 -0.000000401 0.000000088 8 7 0.000000399 -0.000000501 0.000000382 9 7 -0.000000206 -0.000000238 -0.000000113 10 7 -0.000000452 -0.000000331 -0.000000124 11 6 0.000000301 -0.000000061 0.000000028 12 6 0.000000848 -0.000000678 0.000000382 13 6 0.000000211 -0.000000818 0.000000392 14 6 -0.000000043 -0.000000246 0.000000074 15 6 0.000000385 0.000000402 0.000000060 16 6 0.000000422 0.000000884 -0.000000114 17 6 0.000000903 0.000001152 -0.000000101 18 6 0.000001374 0.000001452 0.000000036 19 6 0.000001772 0.000000621 0.000000360 20 6 0.000001201 0.000000235 0.000000351 21 6 0.000000058 -0.000000259 0.000000164 22 6 -0.000000355 -0.000000097 -0.000000059 23 6 -0.000001222 0.000000111 -0.000000508 24 6 -0.000000742 -0.000000013 -0.000000263 25 6 -0.000000691 -0.000000094 -0.000000216 26 6 -0.000001204 0.000000057 -0.000000463 27 6 -0.000001144 -0.000000022 -0.000000449 28 6 -0.000000560 -0.000000220 -0.000000188 29 6 -0.000000050 -0.000000353 0.000000079 30 6 -0.000000121 -0.000000299 0.000000060 31 6 -0.000000557 -0.000000216 -0.000000029 32 1 0.000000028 0.000000078 0.000000007 33 1 0.000001224 -0.000000911 0.000000787 34 1 -0.000000170 0.000001014 -0.000000400 35 1 0.000001508 0.000001661 0.000000094 36 1 0.000000398 -0.000000632 0.000000357 37 1 -0.000001650 0.000000273 -0.000000717 38 1 -0.000001614 0.000000206 -0.000000693 39 1 -0.000001515 0.000000119 -0.000000616 40 1 0.000000349 -0.000000516 0.000000312 41 1 0.000000248 -0.000000419 0.000000231 42 1 0.000000603 -0.000001012 0.000000564 43 1 -0.000000174 -0.000001201 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000053 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 89 DE= 4.37D-11 DEPred=-3.64D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00043 0.00205 0.00329 0.00530 0.00915 Eigenvalues --- 0.01192 0.01450 0.01545 0.01651 0.01828 Eigenvalues --- 0.01879 0.01965 0.01995 0.02048 0.02118 Eigenvalues --- 0.02132 0.02172 0.02180 0.02183 0.02214 Eigenvalues --- 0.02229 0.02236 0.02260 0.02341 0.02442 Eigenvalues --- 0.02484 0.02556 0.02587 0.02611 0.02869 Eigenvalues --- 0.02899 0.03887 0.03983 0.05316 0.05679 Eigenvalues --- 0.05726 0.05886 0.06599 0.06710 0.07527 Eigenvalues --- 0.08138 0.08483 0.09219 0.10167 0.12326 Eigenvalues --- 0.12866 0.14328 0.15495 0.15792 0.15868 Eigenvalues --- 0.15965 0.15998 0.16001 0.16018 0.16095 Eigenvalues --- 0.16397 0.17545 0.19096 0.20506 0.21171 Eigenvalues --- 0.21943 0.22279 0.22833 0.22957 0.23968 Eigenvalues --- 0.24083 0.24240 0.24375 0.24691 0.24993 Eigenvalues --- 0.25374 0.25885 0.26188 0.26781 0.28166 Eigenvalues --- 0.29139 0.29881 0.30592 0.31913 0.32250 Eigenvalues --- 0.33236 0.34284 0.34416 0.34992 0.34994 Eigenvalues --- 0.35168 0.35325 0.35376 0.35424 0.35472 Eigenvalues --- 0.35511 0.35631 0.35733 0.35778 0.35892 Eigenvalues --- 0.36007 0.36280 0.36832 0.40317 0.41952 Eigenvalues --- 0.42763 0.42804 0.44238 0.46043 0.46381 Eigenvalues --- 0.46924 0.47739 0.48336 0.48733 0.49848 Eigenvalues --- 0.51260 0.51576 0.52017 0.52951 0.53400 Eigenvalues --- 0.54285 0.56283 0.56928 0.58844 0.60630 Eigenvalues --- 0.64923 0.67638 1.35357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.40797624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35698 0.64302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 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1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 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0.00000 2.12062 A59 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 0.00000 -0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 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0.00000 -0.92706 D37 2.85158 0.00000 -0.00000 0.00000 -0.00000 2.85158 D38 1.54332 -0.00000 -0.00000 0.00000 0.00000 1.54332 D39 -0.04049 0.00000 -0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 -0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 -0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 -0.00000 0.00000 0.00000 -2.35890 D46 0.21241 -0.00000 -0.00000 0.00000 -0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 -0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 -0.00000 0.00000 -0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 0.00000 0.00000 -0.00000 -0.00000 0.04939 D54 3.05222 -0.00000 -0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 -0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 -0.00000 -0.00000 0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 -0.00000 0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 0.00000 -0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 -0.00000 0.00000 2.68275 D73 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-0.00000 0.00126 D91 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.809341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714834 5.283729 7.309064 2 9 0 -1.130381 7.886283 3.768928 3 9 0 3.826244 9.716514 3.933250 4 8 0 3.137656 5.680852 4.877207 5 1 0 3.380832 5.430048 3.960016 6 7 0 5.335959 7.391614 0.973725 7 7 0 4.510263 5.992804 2.527550 8 7 0 5.002905 7.110397 3.114386 9 7 0 2.012574 7.549086 8.470224 10 7 0 -0.431801 9.366585 15.445796 11 6 0 4.730252 6.212087 1.245474 12 6 0 5.485298 7.930085 2.170495 13 6 0 4.930810 7.266234 4.557774 14 6 0 3.525324 6.992679 5.056352 15 6 0 2.377717 8.046679 4.914703 16 6 0 1.039998 7.523713 4.556915 17 6 0 0.084618 8.353337 4.103957 18 6 0 0.277525 9.784772 4.203509 19 6 0 1.553402 10.216477 4.185613 20 6 0 2.587005 9.398803 4.376351 21 6 0 3.030343 7.621061 6.288091 22 6 0 2.280743 6.932602 7.358753 23 6 0 1.075184 5.487426 8.887489 24 6 0 1.326179 6.745625 9.353968 25 6 0 0.940860 7.293138 10.667807 26 6 0 0.253345 6.519237 11.609340 27 6 0 -0.101863 7.047244 12.837601 28 6 0 0.228719 8.370369 13.146679 29 6 0 0.915528 9.153465 12.215214 30 6 0 1.265686 8.614944 10.988960 31 6 0 -0.136859 8.921814 14.418779 32 1 0 4.443844 5.496621 0.488053 33 1 0 5.924458 8.890481 2.396120 34 1 0 0.834948 6.468728 4.676340 35 1 0 -0.580598 10.403722 4.459091 36 1 0 3.635160 8.426722 6.690379 37 1 0 0.561165 4.674033 9.376905 38 1 0 -0.009994 5.491711 11.387296 39 1 0 -0.634263 6.439778 13.560116 40 1 0 1.171527 10.178976 12.455124 41 1 0 1.797545 9.215114 10.261761 42 1 0 5.269811 8.266270 4.808497 43 1 0 5.592498 6.534141 5.027349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234606 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140102 4.309628 0.981466 0.000000 6 N 7.595542 7.061969 4.055020 4.795458 4.072861 7 N 5.583913 6.078087 4.038550 2.739024 1.908997 8 N 5.634133 6.216721 2.974376 2.937736 2.483905 9 N 2.562965 5.665162 5.345211 4.203080 5.167633 10 N 9.353297 11.791037 12.279745 11.748223 12.726179 11 C 6.835329 6.596800 4.508035 4.001007 3.130696 12 C 6.901050 6.806182 3.008503 4.230456 3.725768 13 C 4.673588 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715679 3.693951 2.418642 2.485166 2.960477 16 C 3.612098 2.337290 3.600070 2.810497 3.196752 17 C 4.727876 1.344100 3.985870 4.130512 4.408102 18 C 5.654177 2.403189 3.559650 5.047413 5.352889 19 C 5.840720 3.578564 2.340825 4.853871 5.128382 20 C 5.127897 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043026 4.676838 2.908478 3.875471 23 C 1.715246 6.067841 7.070926 4.513709 5.440523 24 C 2.543586 6.207130 6.667885 4.945360 5.920056 25 C 3.989726 7.227475 7.717023 6.399721 7.376925 26 C 4.706889 8.078093 9.050445 7.371822 8.335446 27 C 6.080715 9.165297 10.091705 8.702263 9.672435 28 C 6.768577 9.488083 9.982063 9.169493 10.147713 29 C 6.299528 8.782439 8.796603 8.416842 9.385619 30 C 4.984011 7.642051 7.586367 7.033256 8.001466 31 C 8.198321 10.746103 11.237618 10.595654 11.573776 32 H 7.349763 6.895405 5.482545 4.583093 3.631660 33 H 7.407201 7.256980 2.729028 4.921766 4.570602 34 H 3.018221 2.587543 4.477516 2.442040 2.841391 35 H 6.293305 2.667599 4.490993 6.025424 6.378043 36 H 3.734813 5.615811 3.049892 3.327898 4.061972 37 H 2.445127 6.680515 8.106832 5.281976 6.153435 38 H 4.432862 8.064042 9.387678 7.233584 8.164924 39 H 6.777194 9.909888 11.104489 9.497171 10.454781 40 H 7.123241 9.273900 8.937770 9.029043 9.979990 41 H 4.917423 7.245373 6.664614 6.578779 7.519675 42 H 5.271267 6.495194 2.225567 3.351894 3.511740 43 H 4.669693 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703771 14.236835 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889108 12.317390 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971078 3.803243 3.318039 3.608692 10.979047 16 C 5.595711 4.301714 4.237494 4.032435 11.141369 17 C 6.188687 5.257709 5.168530 4.840261 11.398714 18 C 6.461150 5.924856 5.537841 5.119917 11.272402 19 C 5.709975 5.415867 4.763857 5.067909 11.465385 20 C 4.812839 4.326408 3.558922 4.528932 11.473746 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578332 2.458343 5.386331 26 C 11.819912 10.043774 9.750489 3.742930 4.826511 27 C 13.055270 11.343752 10.981965 4.878183 3.505835 28 C 13.237171 11.694030 11.181561 5.072068 2.591268 29 C 12.207187 10.805680 10.183607 4.219299 3.506762 30 C 10.879733 9.433894 8.845303 2.835123 4.828024 31 C 14.596668 13.098708 12.549411 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201316 33 H 2.148521 3.227035 2.129287 7.348260 14.523180 34 H 5.900862 4.283893 4.497033 4.116738 11.224233 35 H 7.498414 7.007418 6.620402 5.564412 11.036552 36 H 6.053454 4.900909 4.048600 2.563373 9.699528 37 H 10.039787 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958861 9.807668 4.102790 5.627077 39 H 13.963051 12.181274 11.888678 5.843227 3.487547 40 H 12.527347 11.279535 10.552015 4.848000 3.489235 41 H 10.105105 8.806824 8.111051 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119044 43 H 4.151258 2.777278 2.083056 5.069454 12.363614 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128741 5.061703 3.899323 2.590035 1.480202 17 C 5.859846 5.751936 4.987316 3.820589 2.451459 18 C 6.429683 5.890153 5.302980 4.367072 2.817369 19 C 5.896774 4.974746 4.499925 3.878084 2.432918 20 C 4.954902 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901978 24 C 8.810225 8.384718 6.022282 4.833920 4.744001 25 C 10.213154 9.657221 7.297460 6.185318 5.977506 26 C 11.293660 10.883732 8.494779 7.339731 7.187781 27 C 12.586669 12.074060 9.691816 8.585296 8.361788 28 C 12.905839 12.177935 9.853836 8.844152 8.514012 29 C 11.980777 11.102965 8.849888 7.920185 7.527312 30 C 10.616613 9.799973 7.524115 6.552369 6.201301 31 C 14.302705 13.513424 11.209890 10.236610 9.869975 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053928 4.431099 34 H 5.197124 5.480929 4.174465 2.767138 2.219658 35 H 7.490144 6.939139 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266448 9.315648 7.002665 5.729706 5.880973 38 H 11.218085 11.004241 8.614108 7.404879 7.356867 39 H 13.434295 13.015126 10.615801 9.482714 9.295016 40 H 12.411970 11.377158 9.218699 8.392537 7.928400 41 H 9.945471 8.984398 6.793450 5.917831 5.503896 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120761 4.175541 4.701417 4.624033 3.882096 23 C 4.785558 5.663642 6.406489 6.685824 6.159126 24 C 4.868166 5.629283 6.071517 6.229794 5.779767 25 C 6.116043 6.703827 6.959555 7.137223 6.835645 26 C 7.166902 7.728076 8.093865 8.394728 8.127362 27 C 8.372612 8.832734 9.065625 9.361668 9.184367 28 C 8.669432 9.043886 9.054459 9.244653 9.139905 29 C 7.830780 8.192869 8.061825 8.124738 8.018840 30 C 6.527857 6.990467 6.956099 6.995228 6.788735 31 C 10.029757 10.332849 10.260027 10.452311 10.416205 32 H 5.678989 6.343378 7.039252 6.656099 5.813238 33 H 5.513170 6.108106 5.996187 4.905780 3.913859 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184654 1.088484 2.159585 3.324217 36 H 3.478787 4.393326 4.393466 3.716288 2.719981 37 H 5.619809 6.447352 7.277646 7.658507 7.171682 38 H 7.203167 7.825911 8.373759 8.753962 8.435824 39 H 9.221479 9.674577 9.978299 10.340727 10.172214 40 H 8.333632 8.617211 8.309260 8.278408 8.238861 41 H 5.998332 6.449444 6.271953 6.162946 5.940964 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013459 6.460470 8.788294 8.611401 9.788184 34 H 2.957257 3.082343 4.330639 4.711495 6.048846 35 H 4.911959 5.352007 6.820724 6.401351 7.109059 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206924 7.349716 43 H 3.055405 4.069636 6.033441 6.079954 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647950 12.780760 11.405862 33 H 11.075547 12.195843 12.177294 11.026021 9.778393 34 H 6.957535 8.235197 8.702321 8.003056 6.681388 35 H 8.179899 9.038505 8.959002 7.997436 7.017669 36 H 6.266686 7.325069 7.300057 6.200674 4.911989 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736911 9.744165 8.637497 7.372430 43 H 8.475222 9.679311 9.902797 8.966622 7.654531 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093421 5.613455 6.080082 0.000000 35 H 10.079104 8.068073 6.990100 4.187498 0.000000 36 H 8.614024 6.907120 4.888417 3.966268 5.163312 37 H 6.629583 9.734656 9.760876 5.038967 7.636612 38 H 4.579474 11.774133 11.296487 6.834136 8.511960 39 H 2.673054 14.055446 13.177920 9.004492 9.926953 40 H 2.673625 13.260592 11.199738 8.624888 8.188834 41 H 4.594424 10.786819 8.888482 6.298107 6.382737 42 H 11.046237 5.198020 2.576386 4.787132 6.238435 43 H 11.257240 4.795943 3.547662 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630420 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509391 6.336590 4.950424 4.296916 0.000000 41 H 4.093063 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479697 8.880041 10.713777 8.883991 43 H 3.190408 6.906008 8.539526 10.563596 9.380919 41 42 43 41 H 0.000000 42 H 6.534144 0.000000 43 H 6.999168 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135398030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3254 356. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2432 2015. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001079 0.000000118 -0.000000439 2 9 0.000000636 0.000001990 -0.000000411 3 9 0.000001426 -0.000000225 0.000000594 4 8 -0.000000556 -0.000000084 -0.000000172 5 1 -0.000000507 -0.000000036 -0.000000189 6 7 0.000000779 -0.000000377 0.000000373 7 7 -0.000000032 -0.000000265 0.000000075 8 7 0.000000342 -0.000000626 0.000000304 9 7 -0.000000259 -0.000000190 0.000000014 10 7 -0.000000506 -0.000000276 -0.000000042 11 6 0.000000203 -0.000000200 0.000000186 12 6 0.000000855 -0.000000651 0.000000633 13 6 0.000000204 -0.000000831 0.000000339 14 6 0.000000061 -0.000000247 0.000000072 15 6 0.000000524 0.000000159 0.000000099 16 6 0.000000275 0.000000885 -0.000000201 17 6 0.000000721 0.000001507 -0.000000220 18 6 0.000001337 0.000001216 0.000000140 19 6 0.000001406 0.000000775 0.000000350 20 6 0.000001223 0.000000256 0.000000377 21 6 0.000000111 -0.000000307 0.000000161 22 6 -0.000000351 -0.000000128 -0.000000115 23 6 -0.000001212 0.000000144 -0.000000502 24 6 -0.000000729 -0.000000056 -0.000000280 25 6 -0.000000674 -0.000000105 -0.000000238 26 6 -0.000001139 0.000000026 -0.000000427 27 6 -0.000001069 0.000000053 -0.000000397 28 6 -0.000000598 -0.000000176 -0.000000107 29 6 -0.000000168 -0.000000381 0.000000123 30 6 -0.000000175 -0.000000268 0.000000040 31 6 -0.000000465 -0.000000337 -0.000000275 32 1 0.000000027 0.000000086 -0.000000027 33 1 0.000001244 -0.000000872 0.000000765 34 1 -0.000000163 0.000000937 -0.000000382 35 1 0.000001645 0.000001593 0.000000062 36 1 0.000000407 -0.000000593 0.000000351 37 1 -0.000001640 0.000000291 -0.000000735 38 1 -0.000001558 0.000000184 -0.000000668 39 1 -0.000001461 0.000000094 -0.000000612 40 1 0.000000297 -0.000000499 0.000000270 41 1 0.000000203 -0.000000397 0.000000208 42 1 0.000000614 -0.000001009 0.000000572 43 1 -0.000000198 -0.000001181 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000039 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 26 90 DE= -1.14D-11 DEPred=-7.81D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00131 0.00253 0.00352 0.00840 Eigenvalues --- 0.01207 0.01473 0.01565 0.01622 0.01827 Eigenvalues --- 0.01883 0.01960 0.01999 0.02018 0.02116 Eigenvalues --- 0.02122 0.02136 0.02173 0.02182 0.02212 Eigenvalues --- 0.02228 0.02236 0.02252 0.02324 0.02441 Eigenvalues --- 0.02486 0.02555 0.02573 0.02614 0.02814 Eigenvalues --- 0.02890 0.03834 0.04495 0.05268 0.05649 Eigenvalues --- 0.05746 0.05896 0.06577 0.06710 0.07528 Eigenvalues --- 0.08036 0.08494 0.09200 0.10180 0.12620 Eigenvalues --- 0.13114 0.14429 0.15585 0.15832 0.15907 Eigenvalues --- 0.15960 0.15999 0.16002 0.16018 0.16109 Eigenvalues --- 0.16463 0.17393 0.19063 0.20470 0.21175 Eigenvalues --- 0.22029 0.22515 0.22909 0.22929 0.24011 Eigenvalues --- 0.24080 0.24294 0.24471 0.24709 0.24995 Eigenvalues --- 0.25406 0.25861 0.26330 0.27403 0.28433 Eigenvalues --- 0.29163 0.29876 0.31006 0.31873 0.32132 Eigenvalues --- 0.33231 0.34266 0.34450 0.34979 0.35107 Eigenvalues --- 0.35280 0.35325 0.35374 0.35448 0.35475 Eigenvalues --- 0.35512 0.35642 0.35758 0.35786 0.35916 Eigenvalues --- 0.36005 0.36275 0.36842 0.40360 0.42383 Eigenvalues --- 0.42764 0.43302 0.44353 0.46045 0.46391 Eigenvalues --- 0.46921 0.47930 0.48435 0.49486 0.50010 Eigenvalues --- 0.51331 0.51755 0.52017 0.52942 0.53663 Eigenvalues --- 0.54478 0.56315 0.57193 0.58895 0.60705 Eigenvalues --- 0.64928 0.67641 1.32387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.16438392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55685 0.44315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51646 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 -0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 0.00000 1.86995 A3 1.79667 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0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 -0.00000 0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10105 0.00000 0.00000 0.00000 0.00001 -0.10104 D76 3.01425 0.00000 0.00000 0.00000 0.00001 3.01426 D77 1.23576 0.00000 0.00000 0.00000 0.00000 1.23577 D78 -1.93212 0.00000 0.00000 0.00000 0.00000 -1.93212 D79 -2.69642 0.00000 0.00000 0.00000 0.00000 -2.69642 D80 0.41888 0.00000 0.00000 0.00000 0.00000 0.41889 D81 0.00601 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D84 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13154 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D86 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D87 0.01000 0.00000 0.00000 -0.00000 -0.00000 0.01000 D88 -3.13157 0.00000 0.00000 -0.00000 0.00000 -3.13157 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D100 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000006 0.000004 NO Predicted change in Energy=-2.684543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714843 5.283725 7.309067 2 9 0 -1.130382 7.886289 3.768943 3 9 0 3.826245 9.716513 3.933247 4 8 0 3.137657 5.680851 4.877205 5 1 0 3.380832 5.430048 3.960014 6 7 0 5.335954 7.391614 0.973720 7 7 0 4.510260 5.992804 2.527546 8 7 0 5.002904 7.110396 3.114382 9 7 0 2.012578 7.549085 8.470224 10 7 0 -0.431815 9.366590 15.445788 11 6 0 4.730247 6.212087 1.245470 12 6 0 5.485296 7.930084 2.170491 13 6 0 4.930812 7.266232 4.557770 14 6 0 3.525326 6.992678 5.056351 15 6 0 2.377719 8.046679 4.914705 16 6 0 1.039999 7.523714 4.556921 17 6 0 0.084618 8.353340 4.103968 18 6 0 0.277527 9.784775 4.203522 19 6 0 1.553405 10.216479 4.185623 20 6 0 2.587008 9.398803 4.376354 21 6 0 3.030349 7.621058 6.288092 22 6 0 2.280749 6.932599 7.358754 23 6 0 1.075192 5.487423 8.887491 24 6 0 1.326183 6.745623 9.353969 25 6 0 0.940861 7.293137 10.667805 26 6 0 0.253346 6.519236 11.609339 27 6 0 -0.101866 7.047245 12.837598 28 6 0 0.228712 8.370371 13.146675 29 6 0 0.915521 9.153467 12.215209 30 6 0 1.265684 8.614945 10.988957 31 6 0 -0.136870 8.921818 14.418772 32 1 0 4.443839 5.496621 0.488049 33 1 0 5.924456 8.890480 2.396115 34 1 0 0.834949 6.468730 4.676345 35 1 0 -0.580594 10.403725 4.459110 36 1 0 3.635167 8.426718 6.690379 37 1 0 0.561174 4.674029 9.376907 38 1 0 -0.009991 5.491710 11.387296 39 1 0 -0.634266 6.439779 13.560113 40 1 0 1.171518 10.178979 12.455118 41 1 0 1.797542 9.215114 10.261758 42 1 0 5.269814 8.266268 4.808493 43 1 0 5.592500 6.534139 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140105 4.309628 0.981466 0.000000 6 N 7.595542 7.061974 4.055019 4.795458 4.072861 7 N 5.583913 6.078092 4.038549 2.739024 1.908996 8 N 5.634133 6.216724 2.974375 2.937736 2.483905 9 N 2.562965 5.665153 5.345212 4.203081 5.167633 10 N 9.353297 11.791014 12.279744 11.748223 12.726180 11 C 6.835329 6.596806 4.508034 4.001007 3.130696 12 C 6.901050 6.806186 3.008502 4.230456 3.725768 13 C 4.673587 6.143679 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196754 17 C 4.727878 1.344100 3.985870 4.130513 4.408105 18 C 5.654179 2.403189 3.559650 5.047413 5.352891 19 C 5.840722 3.578564 2.340825 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251103 2.401358 3.216102 22 C 1.743991 5.043023 4.676839 2.908479 3.875471 23 C 1.715246 6.067837 7.070928 4.513709 5.440523 24 C 2.543586 6.207121 6.667887 4.945360 5.920056 25 C 3.989726 7.227461 7.717024 6.399721 7.376925 26 C 4.706889 8.078078 9.050446 7.371822 8.335447 27 C 6.080715 9.165280 10.091705 8.702264 9.672436 28 C 6.768577 9.488062 9.982063 9.169493 10.147714 29 C 6.299528 8.782419 8.796603 8.416843 9.385619 30 C 4.984011 7.642034 7.586367 7.033257 8.001466 31 C 8.198321 10.746081 11.237618 10.595654 11.573777 32 H 7.349763 6.895412 5.482544 4.583093 3.631660 33 H 7.407200 7.256983 2.729028 4.921766 4.570602 34 H 3.018224 2.587543 4.477515 2.442040 2.841392 35 H 6.293305 2.667599 4.490993 6.025424 6.378045 36 H 3.734813 5.615810 3.049894 3.327898 4.061972 37 H 2.445127 6.680512 8.106834 5.281976 6.153435 38 H 4.432862 8.064031 9.387678 7.233584 8.164925 39 H 6.777194 9.909871 11.104489 9.497171 10.454782 40 H 7.123241 9.273878 8.937770 9.029043 9.979990 41 H 4.917423 7.245355 6.664615 6.578780 7.519675 42 H 5.271266 6.495195 2.225568 3.351894 3.511740 43 H 4.669691 6.972018 3.800553 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889109 12.317394 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971079 3.803243 3.318039 3.608690 10.979042 16 C 5.595714 4.301716 4.237495 4.032430 11.141358 17 C 6.188692 5.257713 5.168532 4.840253 11.398695 18 C 6.461155 5.924860 5.537844 5.119908 11.272382 19 C 5.709979 5.415870 4.763859 5.067903 11.465371 20 C 4.812840 4.326410 3.558923 4.528929 11.473739 21 C 5.797500 4.356955 3.771496 2.408888 9.944690 22 C 7.093210 5.403194 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578333 2.458343 5.386331 26 C 11.819913 10.043775 9.750490 3.742930 4.826511 27 C 13.055270 11.343753 10.981967 4.878183 3.505835 28 C 13.237171 11.694031 11.181563 5.072068 2.591268 29 C 12.207187 10.805681 10.183609 4.219299 3.506762 30 C 10.879734 9.433895 8.845305 2.835123 4.828024 31 C 14.596669 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348261 14.523182 34 H 5.900864 4.283895 4.497034 4.116734 11.224223 35 H 7.498420 7.007422 6.620405 5.564400 11.036525 36 H 6.053454 4.900909 4.048601 2.563374 9.699530 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858808 9.958862 9.807669 4.102790 5.627077 39 H 13.963051 12.181275 11.888680 5.843227 3.487547 40 H 12.527347 11.279537 10.552017 4.848000 3.489235 41 H 10.105106 8.806825 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119048 43 H 4.151258 2.777278 2.083056 5.069456 12.363621 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728996 4.147449 2.693470 1.564603 0.000000 16 C 5.128744 5.061704 3.899323 2.590035 1.480202 17 C 5.859851 5.751939 4.987317 3.820590 2.451459 18 C 6.429688 5.890157 5.302981 4.367072 2.817369 19 C 5.896778 4.974749 4.499925 3.878084 2.432918 20 C 4.954904 3.927218 3.173986 2.670632 1.470328 21 C 5.504807 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687740 23 C 8.502062 8.398434 6.064358 4.790259 4.901978 24 C 8.810225 8.384719 6.022283 4.833920 4.744000 25 C 10.213155 9.657222 7.297462 6.185318 5.977504 26 C 11.293661 10.883733 8.494781 7.339731 7.187779 27 C 12.586670 12.074061 9.691819 8.585296 8.361785 28 C 12.905839 12.177936 9.853839 8.844153 8.514008 29 C 11.980778 11.102966 8.849891 7.920186 7.527308 30 C 10.616613 9.799975 7.524118 6.552370 6.201297 31 C 14.302705 13.513426 11.209894 10.236610 9.869970 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053928 4.431099 34 H 5.197126 5.480930 4.174466 2.767139 2.219658 35 H 7.490150 6.939142 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751989 2.176830 2.208761 37 H 9.266448 9.315648 7.002665 5.729706 5.880973 38 H 11.218086 11.004242 8.614109 7.404880 7.356865 39 H 13.434295 13.015127 10.615804 9.482715 9.295012 40 H 12.411970 11.377160 9.218703 8.392537 7.928395 41 H 9.945471 8.984400 6.793453 5.917832 5.503892 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074939 3.652115 2.647955 22 C 3.120760 4.175539 4.701413 4.624030 3.882095 23 C 4.785557 5.663638 6.406486 6.685822 6.159126 24 C 4.868161 5.629275 6.071509 6.229789 5.779765 25 C 6.116036 6.703815 6.959542 7.137214 6.835641 26 C 7.166896 7.728065 8.093853 8.394720 8.127358 27 C 8.372604 8.832721 9.065610 9.361658 9.184363 28 C 8.669422 9.043870 9.054441 9.244641 9.139899 29 C 7.830770 8.192852 8.061806 8.124725 8.018834 30 C 6.527848 6.990452 6.956082 6.995217 6.788730 31 C 10.029747 10.332831 10.260008 10.452298 10.416198 32 H 5.678992 6.343384 7.039258 6.656103 5.813240 33 H 5.513171 6.108109 5.996190 4.905782 3.913860 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478787 4.393325 4.393464 3.716286 2.719982 37 H 5.619808 6.447349 7.277643 7.658505 7.171682 38 H 7.203162 7.825902 8.373750 8.753956 8.435822 39 H 9.221472 9.674563 9.978284 10.340717 10.172210 40 H 8.333621 8.617193 8.309239 8.278394 8.238854 41 H 5.998323 6.449430 6.271936 6.162935 5.940958 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013459 6.460471 8.788294 8.611402 9.788186 34 H 2.957257 3.082341 4.330638 4.711491 6.048840 35 H 4.911956 5.352003 6.820719 6.401340 7.109043 36 H 1.084771 2.124516 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477272 6.206926 7.349718 43 H 3.055405 4.069636 6.033442 6.079956 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647950 12.780760 11.405862 33 H 11.075549 12.195845 12.177296 11.026023 9.778395 34 H 6.957530 8.235190 8.702313 8.003048 6.681381 35 H 8.179883 9.038485 8.958978 7.997411 7.017648 36 H 6.266687 7.325071 7.300059 6.200676 4.911991 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629517 9.736914 9.744168 8.637501 7.372433 43 H 8.475225 9.679315 9.902802 8.966627 7.654536 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093412 5.613457 6.080083 0.000000 35 H 10.079079 8.068080 6.990102 4.187499 0.000000 36 H 8.614026 6.907121 4.888417 3.966268 5.163309 37 H 6.629583 9.734656 9.760876 5.038967 7.636608 38 H 4.579474 11.774133 11.296488 6.834132 8.511948 39 H 2.673054 14.055445 13.177921 9.004486 9.926934 40 H 2.673625 13.260592 11.199740 8.624879 8.188807 41 H 4.594424 10.786819 8.888484 6.298100 6.382716 42 H 11.046241 5.198020 2.576386 4.787132 6.238434 43 H 11.257247 4.795943 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630421 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093065 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479697 8.880043 10.713779 8.883995 43 H 3.190407 6.906008 8.539528 10.563601 9.380926 41 42 43 41 H 0.000000 42 H 6.534147 0.000000 43 H 6.999173 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136989589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2733 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1857 1230. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001121 0.000000111 -0.000000464 2 9 0.000000675 0.000001980 -0.000000440 3 9 0.000001396 -0.000000227 0.000000645 4 8 -0.000000541 -0.000000091 -0.000000187 5 1 -0.000000514 -0.000000034 -0.000000181 6 7 0.000000829 -0.000000383 0.000000352 7 7 -0.000000024 -0.000000205 0.000000087 8 7 0.000000319 -0.000000652 0.000000310 9 7 -0.000000229 -0.000000186 0.000000043 10 7 -0.000000484 -0.000000255 0.000000084 11 6 0.000000210 -0.000000238 0.000000195 12 6 0.000000816 -0.000000645 0.000000658 13 6 0.000000201 -0.000000812 0.000000303 14 6 0.000000075 -0.000000288 0.000000122 15 6 0.000000534 0.000000246 0.000000140 16 6 0.000000261 0.000000877 -0.000000165 17 6 0.000000657 0.000001499 -0.000000224 18 6 0.000001413 0.000001234 0.000000076 19 6 0.000001463 0.000000683 0.000000345 20 6 0.000001171 0.000000303 0.000000357 21 6 0.000000137 -0.000000283 0.000000124 22 6 -0.000000378 -0.000000139 -0.000000096 23 6 -0.000001238 0.000000161 -0.000000523 24 6 -0.000000705 -0.000000068 -0.000000307 25 6 -0.000000687 -0.000000101 -0.000000256 26 6 -0.000001200 0.000000032 -0.000000420 27 6 -0.000001064 0.000000153 -0.000000364 28 6 -0.000000597 -0.000000159 -0.000000029 29 6 -0.000000177 -0.000000438 0.000000211 30 6 -0.000000155 -0.000000245 0.000000064 31 6 -0.000000429 -0.000000428 -0.000000538 32 1 0.000000034 0.000000078 -0.000000033 33 1 0.000001243 -0.000000873 0.000000768 34 1 -0.000000167 0.000000913 -0.000000372 35 1 0.000001613 0.000001604 0.000000033 36 1 0.000000393 -0.000000591 0.000000358 37 1 -0.000001638 0.000000296 -0.000000738 38 1 -0.000001583 0.000000190 -0.000000686 39 1 -0.000001463 0.000000097 -0.000000635 40 1 0.000000330 -0.000000524 0.000000269 41 1 0.000000216 -0.000000405 0.000000205 42 1 0.000000607 -0.000001009 0.000000577 43 1 -0.000000202 -0.000001178 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000050 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 91 DE= -2.86D-11 DEPred=-2.68D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00179 0.00342 0.00425 0.00883 Eigenvalues --- 0.01210 0.01406 0.01544 0.01620 0.01830 Eigenvalues --- 0.01878 0.01971 0.02001 0.02035 0.02117 Eigenvalues --- 0.02133 0.02145 0.02173 0.02181 0.02212 Eigenvalues --- 0.02230 0.02235 0.02261 0.02330 0.02438 Eigenvalues --- 0.02477 0.02554 0.02581 0.02613 0.02803 Eigenvalues --- 0.02916 0.03872 0.04291 0.05230 0.05680 Eigenvalues --- 0.05723 0.05865 0.06627 0.06712 0.07521 Eigenvalues --- 0.07997 0.08417 0.09208 0.10200 0.12403 Eigenvalues --- 0.12833 0.14230 0.15440 0.15801 0.15862 Eigenvalues --- 0.15959 0.16000 0.16002 0.16018 0.16097 Eigenvalues --- 0.16379 0.17547 0.18984 0.20439 0.21173 Eigenvalues --- 0.21930 0.22248 0.22832 0.22940 0.23968 Eigenvalues --- 0.24073 0.24244 0.24318 0.24680 0.24993 Eigenvalues --- 0.25371 0.25850 0.26109 0.26849 0.28300 Eigenvalues --- 0.29068 0.29776 0.30333 0.31914 0.32161 Eigenvalues --- 0.33220 0.34266 0.34384 0.34974 0.35060 Eigenvalues --- 0.35137 0.35303 0.35375 0.35406 0.35471 Eigenvalues --- 0.35511 0.35623 0.35731 0.35766 0.35882 Eigenvalues --- 0.36005 0.36269 0.36803 0.40423 0.42165 Eigenvalues --- 0.42477 0.42766 0.43756 0.46043 0.46248 Eigenvalues --- 0.46871 0.47664 0.48375 0.48829 0.49723 Eigenvalues --- 0.51249 0.51565 0.51906 0.52946 0.53214 Eigenvalues --- 0.54318 0.56263 0.56884 0.58876 0.60613 Eigenvalues --- 0.64926 0.67607 1.32128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.25735222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.06688171D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14873 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00855 D4 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D5 -0.81198 -0.00000 0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 -0.00000 0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 0.00000 0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 -0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87345 -0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00000 -0.00000 -3.02866 D22 1.18403 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-0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00001 -0.00001 2.45188 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 0.00000 0.00000 0.00001 0.00001 0.29381 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26755 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81888 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 -0.00000 0.00000 -0.00001 -0.00001 3.05221 D55 -2.50199 -0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00001 1.21319 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56305 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 -0.00003 -0.00003 -0.10107 D76 3.01426 -0.00000 0.00000 -0.00003 -0.00003 3.01423 D77 1.23577 -0.00000 0.00000 -0.00003 -0.00003 1.23574 D78 -1.93212 -0.00000 0.00000 -0.00003 -0.00003 -1.93215 D79 -2.69642 -0.00000 0.00000 -0.00002 -0.00002 -2.69644 D80 0.41889 -0.00000 0.00000 -0.00003 -0.00003 0.41886 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13553 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13155 0.00000 0.00000 0.00003 0.00003 -3.13151 D86 0.01007 0.00000 0.00000 0.00003 0.00003 0.01010 D87 0.01000 0.00000 0.00000 0.00003 0.00003 0.01004 D88 -3.13157 -0.00000 0.00000 0.00003 0.00003 -3.13154 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.577174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714781 5.283745 7.309048 2 9 0 -1.130371 7.886278 3.768863 3 9 0 3.826249 9.716518 3.933263 4 8 0 3.137647 5.680854 4.877210 5 1 0 3.380831 5.430048 3.960023 6 7 0 5.335978 7.391611 0.973743 7 7 0 4.510277 5.992801 2.527565 8 7 0 5.002911 7.110396 3.114403 9 7 0 2.012558 7.549090 8.470224 10 7 0 -0.431740 9.366565 15.445829 11 6 0 4.730274 6.212082 1.245490 12 6 0 5.485308 7.930085 2.170515 13 6 0 4.930804 7.266235 4.557790 14 6 0 3.525314 6.992682 5.056356 15 6 0 2.377707 8.046682 4.914694 16 6 0 1.039994 7.523714 4.556889 17 6 0 0.084621 8.353335 4.103911 18 6 0 0.277525 9.784770 4.203458 19 6 0 1.553401 10.216478 4.185583 20 6 0 2.587002 9.398805 4.376341 21 6 0 3.030321 7.621067 6.288089 22 6 0 2.280713 6.932610 7.358747 23 6 0 1.075140 5.487441 8.887477 24 6 0 1.326156 6.745632 9.353966 25 6 0 0.940854 7.293139 10.667811 26 6 0 0.253368 6.519228 11.609358 27 6 0 -0.101823 7.047231 12.837626 28 6 0 0.228746 8.370360 13.146698 29 6 0 0.915527 9.153465 12.215219 30 6 0 1.265669 8.614949 10.988959 31 6 0 -0.136813 8.921799 14.418805 32 1 0 4.443874 5.496614 0.488068 33 1 0 5.924462 8.890483 2.396141 34 1 0 0.834943 6.468729 4.676314 35 1 0 -0.580604 10.403720 4.459022 36 1 0 3.635134 8.426729 6.690381 37 1 0 0.561110 4.674052 9.376888 38 1 0 -0.009959 5.491698 11.387320 39 1 0 -0.634200 6.439757 13.560151 40 1 0 1.171517 10.178979 12.455125 41 1 0 1.797506 9.215126 10.261750 42 1 0 5.269804 8.266271 4.808515 43 1 0 5.592488 6.534142 5.027372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234595 0.000000 3 F 5.958498 5.286292 0.000000 4 O 2.845361 4.930346 4.201403 0.000000 5 H 3.743408 5.140093 4.309633 0.981466 0.000000 6 N 7.595542 7.061945 4.055025 4.795457 4.072861 7 N 5.583918 6.078074 4.038557 2.739025 1.908998 8 N 5.634138 6.216709 2.974380 2.937736 2.483905 9 N 2.562965 5.665201 5.345207 4.203080 5.167633 10 N 9.353297 11.791135 12.279744 11.748220 12.726178 11 C 6.835331 6.596780 4.508043 4.001007 3.130696 12 C 6.901052 6.806162 3.008505 4.230455 3.725767 13 C 4.673596 6.143672 2.759341 2.414721 2.476151 14 C 3.357546 4.912388 2.961618 1.379591 1.914327 15 C 3.715673 3.693951 2.418642 2.485167 2.960478 16 C 3.612088 2.337290 3.600071 2.810495 3.196749 17 C 4.727865 1.344100 3.985872 4.130510 4.408096 18 C 5.654169 2.403189 3.559650 5.047412 5.352885 19 C 5.840713 3.578565 2.340825 4.853871 5.128381 20 C 5.127890 4.059018 1.353881 3.791733 4.068724 21 C 2.869857 4.871160 3.251095 2.401358 3.216102 22 C 1.743991 5.043040 4.676833 2.908479 3.875471 23 C 1.715246 6.067859 7.070921 4.513710 5.440525 24 C 2.543586 6.207171 6.667882 4.945360 5.920056 25 C 3.989726 7.227536 7.717021 6.399720 7.376925 26 C 4.706889 8.078175 9.050446 7.371821 8.335446 27 C 6.080716 9.165390 10.091706 8.702262 9.672435 28 C 6.768577 9.488167 9.982062 9.169491 10.147713 29 C 6.299528 8.782505 8.796598 8.416841 9.385618 30 C 4.984011 7.642104 7.586361 7.033255 8.001465 31 C 8.198321 10.746196 11.237617 10.595652 11.573775 32 H 7.349764 6.895384 5.482555 4.583093 3.631661 33 H 7.407201 7.256960 2.729024 4.921764 4.570601 34 H 3.018210 2.587542 4.477518 2.442038 2.841387 35 H 6.293297 2.667597 4.490993 6.025424 6.378039 36 H 3.734816 5.615817 3.049882 3.327898 4.061972 37 H 2.445127 6.680528 8.106828 5.281978 6.153437 38 H 4.432862 8.064132 9.387681 7.233583 8.164925 39 H 6.777194 9.909992 11.104492 9.497169 10.454781 40 H 7.123240 9.273959 8.937763 9.029041 9.979989 41 H 4.917423 7.245404 6.664604 6.578778 7.519674 42 H 5.271273 6.495191 2.225563 3.351894 3.511740 43 H 4.669706 6.972012 3.800551 2.603246 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201655 6.631428 6.149755 0.000000 10 N 15.703766 14.236831 13.663447 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203575 14.605098 13 C 3.609055 2.433165 1.453565 4.889101 12.317372 14 C 4.483902 2.892179 2.443017 3.775250 11.368146 15 C 4.971074 3.803244 3.318038 3.608702 10.979066 16 C 5.595700 4.301710 4.237489 4.032458 11.141414 17 C 6.188668 5.257701 5.168520 4.840294 11.398788 18 C 6.461132 5.924849 5.537833 5.119951 11.272482 19 C 5.709963 5.415864 4.763852 5.067932 11.465438 20 C 4.812834 4.326410 3.558921 4.528941 11.473770 21 C 5.797497 4.356955 3.771496 2.408887 9.944689 22 C 7.093208 5.403194 5.045436 1.298976 8.870312 23 C 9.187371 7.245967 7.168665 2.302879 7.767256 24 C 9.312577 7.570014 7.251464 1.377567 6.860779 25 C 10.644330 8.983054 8.578326 2.458342 5.386331 26 C 11.819910 10.043772 9.750482 3.742930 4.826511 27 C 13.055267 11.343749 10.981957 4.878183 3.505835 28 C 13.237167 11.694027 11.181552 5.072068 2.591268 29 C 12.207182 10.805677 10.183600 4.219299 3.506762 30 C 10.879729 9.433892 8.845298 2.835123 4.828024 31 C 14.596664 13.098704 12.549400 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592949 16.201319 33 H 2.148522 3.227034 2.129287 7.348252 14.523164 34 H 5.900852 4.283889 4.497028 4.116760 11.224276 35 H 7.498394 7.007410 6.620394 5.564454 11.036656 36 H 6.053452 4.900909 4.048600 2.563366 9.699517 37 H 10.039788 8.015500 8.055067 3.345831 7.735469 38 H 11.858806 9.958860 9.807661 4.102790 5.627076 39 H 13.963048 12.181271 11.888669 5.843227 3.487546 40 H 12.527341 11.279532 10.552008 4.847999 3.489235 41 H 10.105101 8.806822 8.111047 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.952991 12.119022 43 H 4.151259 2.777276 2.083055 5.069443 12.363583 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612254 1.516181 0.000000 15 C 4.728994 4.147444 2.693470 1.564604 0.000000 16 C 5.128733 5.061693 3.899321 2.590034 1.480202 17 C 5.859831 5.751920 4.987313 3.820588 2.451459 18 C 6.429669 5.890138 5.302979 4.367073 2.817370 19 C 5.896766 4.974735 4.499925 3.878085 2.432919 20 C 4.954901 3.927211 3.173986 2.670632 1.470328 21 C 5.504805 4.803839 2.594547 1.468690 1.579008 22 C 6.625059 6.179169 3.870355 2.617946 2.687743 23 C 8.502063 8.398433 6.064359 4.790260 4.901980 24 C 8.810225 8.384714 6.022277 4.833919 4.744010 25 C 10.213154 9.657215 7.297451 6.185316 5.977519 26 C 11.293661 10.883725 8.494765 7.339729 7.187799 27 C 12.586670 12.074052 9.691800 8.585293 8.361808 28 C 12.905838 12.177926 9.853821 8.844150 8.514029 29 C 11.980776 11.102957 8.849876 7.920182 7.527325 30 C 10.616611 9.799967 7.524107 6.552367 6.201311 31 C 14.302703 13.513414 11.209873 10.236606 9.869994 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150225 1.079875 2.880670 4.053925 4.431092 34 H 5.197117 5.480920 4.174463 2.767138 2.219658 35 H 7.490129 6.939122 6.342648 5.371270 3.809838 36 H 5.979199 4.909072 2.751990 2.176829 2.208761 37 H 9.266450 9.315648 7.002667 5.729707 5.880973 38 H 11.218087 11.004235 8.614093 7.404877 7.356887 39 H 13.434295 13.015117 10.615783 9.482711 9.295038 40 H 12.411967 11.377149 9.218689 8.392534 7.928410 41 H 9.945468 8.984392 6.793445 5.917829 5.503899 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181474 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639684 3.739519 4.074946 3.652120 2.647955 22 C 3.120769 4.175553 4.701428 4.624039 3.882097 23 C 4.785565 5.663654 6.406501 6.685831 6.159127 24 C 4.868187 5.629316 6.071550 6.229815 5.779775 25 C 6.116074 6.703875 6.959604 7.137254 6.835658 26 C 7.166944 7.728141 8.093929 8.394770 8.127382 27 C 8.372657 8.832805 9.065698 9.361717 9.184390 28 C 8.669472 9.043952 9.054528 9.244698 9.139925 29 C 7.830811 8.192920 8.061880 8.124773 8.018855 30 C 6.527882 6.990508 6.956143 6.995256 6.788745 31 C 10.029801 10.332920 10.260102 10.452361 10.416227 32 H 5.678982 6.343363 7.039238 6.656092 5.813238 33 H 5.513158 6.108089 5.996169 4.905766 3.913850 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478790 4.393332 4.393473 3.716292 2.719981 37 H 5.619813 6.447360 7.277653 7.658510 7.171680 38 H 7.203213 7.825980 8.373827 8.754008 8.435847 39 H 9.221530 9.674656 9.978380 10.340781 10.172240 40 H 8.333658 8.617256 8.309309 8.278439 8.238872 41 H 5.998345 6.449469 6.271980 6.162961 5.940966 42 H 4.301860 5.233562 5.253074 4.242994 2.943949 43 H 4.682500 5.873571 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118591 4.127835 3.772776 2.484192 1.398507 31 C 8.822198 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344901 9.049780 9.480735 10.914477 33 H 5.013454 6.460466 8.788291 8.611395 9.788175 34 H 2.957259 3.082350 4.330648 4.711516 6.048876 35 H 4.911968 5.352023 6.820741 6.401392 7.109122 36 H 1.084771 2.124514 4.474396 3.905400 4.936003 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455428 3.724352 4.038078 2.672947 2.143075 42 H 2.760563 4.149337 6.477271 6.206918 7.349704 43 H 3.055406 4.069636 6.033442 6.079944 7.350396 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928502 13.250636 13.647953 12.780761 11.405862 33 H 11.075537 12.195831 12.177281 11.026009 9.778384 34 H 6.957576 8.235242 8.702360 8.003086 6.681412 35 H 8.179981 9.038598 8.959091 7.997509 7.017727 36 H 6.266677 7.325059 7.300047 6.200665 4.911982 37 H 2.912611 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629499 9.736892 9.744147 8.637483 7.372419 43 H 8.475197 9.679282 9.902771 8.966603 7.654517 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464192 4.165480 0.000000 34 H 10.093462 5.613448 6.080073 0.000000 35 H 10.079202 8.068057 6.990082 4.187498 0.000000 36 H 8.614013 6.907120 4.888413 3.966270 5.163323 37 H 6.629583 9.734659 9.760874 5.038973 7.636624 38 H 4.579474 11.774138 11.296477 6.834182 8.512045 39 H 2.673053 14.055451 13.177907 9.004542 9.927056 40 H 2.673625 13.260592 11.199726 8.624913 8.188901 41 H 4.594424 10.786818 8.888474 6.298120 6.382775 42 H 11.046217 5.198020 2.576386 4.787131 6.238437 43 H 11.257211 4.795941 3.547664 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630411 2.244215 0.000000 39 H 8.328807 4.695335 2.451466 0.000000 40 H 6.509383 6.336589 4.950424 4.296916 0.000000 41 H 4.093059 4.788842 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880024 10.713756 8.883977 43 H 3.190409 6.906011 8.539499 10.563563 9.380902 41 42 43 41 H 0.000000 42 H 6.534138 0.000000 43 H 6.999162 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196586 0.0637305 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0127579721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000051 0.000031 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1213 344. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000000994 0.000000269 -0.000000485 2 9 0.000000568 0.000001969 -0.000000412 3 9 0.000001407 -0.000000246 0.000000583 4 8 -0.000000686 -0.000000044 0.000000022 5 1 -0.000000447 -0.000000060 -0.000000328 6 7 0.000000690 -0.000000519 0.000000526 7 7 -0.000000115 -0.000000441 0.000000133 8 7 0.000000253 -0.000000617 0.000000282 9 7 -0.000000260 -0.000000222 -0.000000141 10 7 -0.000000484 -0.000000328 -0.000000217 11 6 0.000000341 0.000000053 0.000000041 12 6 0.000000961 -0.000000612 0.000000502 13 6 0.000000204 -0.000000902 0.000000507 14 6 0.000000214 -0.000000087 0.000000009 15 6 0.000000328 0.000000047 0.000000093 16 6 0.000000382 0.000000791 -0.000000204 17 6 0.000000841 0.000001748 -0.000000198 18 6 0.000001151 0.000000971 0.000000130 19 6 0.000001366 0.000000859 0.000000330 20 6 0.000001419 0.000000228 0.000000411 21 6 -0.000000071 -0.000000397 0.000000279 22 6 -0.000000203 -0.000000085 -0.000000156 23 6 -0.000001235 0.000000015 -0.000000384 24 6 -0.000000736 -0.000000019 -0.000000280 25 6 -0.000000713 -0.000000137 -0.000000212 26 6 -0.000001173 0.000000004 -0.000000312 27 6 -0.000001101 -0.000000160 -0.000000619 28 6 -0.000000561 -0.000000161 -0.000000225 29 6 -0.000000043 -0.000000426 -0.000000057 30 6 -0.000000138 -0.000000100 0.000000090 31 6 -0.000000560 -0.000000177 0.000000163 32 1 0.000000034 0.000000120 0.000000012 33 1 0.000001240 -0.000000883 0.000000703 34 1 -0.000000144 0.000001006 -0.000000358 35 1 0.000001680 0.000001640 0.000000091 36 1 0.000000399 -0.000000625 0.000000265 37 1 -0.000001665 0.000000269 -0.000000735 38 1 -0.000001605 0.000000210 -0.000000681 39 1 -0.000001525 0.000000085 -0.000000598 40 1 0.000000331 -0.000000456 0.000000291 41 1 0.000000221 -0.000000414 0.000000263 42 1 0.000000637 -0.000001016 0.000000553 43 1 -0.000000209 -0.000001150 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000061 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 26 92 DE= -4.55D-13 DEPred=-1.58D-11 R= 2.88D-02 Trust test= 2.88D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00216 0.00255 0.00362 0.00897 Eigenvalues --- 0.01205 0.01440 0.01551 0.01634 0.01829 Eigenvalues --- 0.01882 0.01974 0.01995 0.02045 0.02119 Eigenvalues --- 0.02135 0.02154 0.02173 0.02183 0.02213 Eigenvalues --- 0.02230 0.02236 0.02260 0.02337 0.02438 Eigenvalues --- 0.02491 0.02556 0.02590 0.02626 0.02867 Eigenvalues --- 0.03032 0.03860 0.04255 0.05260 0.05674 Eigenvalues --- 0.05714 0.05889 0.06600 0.06716 0.07524 Eigenvalues --- 0.08076 0.08486 0.09210 0.10169 0.12424 Eigenvalues --- 0.13010 0.14458 0.15444 0.15803 0.15885 Eigenvalues --- 0.15962 0.15999 0.16002 0.16018 0.16105 Eigenvalues --- 0.16364 0.17446 0.19048 0.20508 0.21165 Eigenvalues --- 0.21984 0.22361 0.22876 0.22933 0.23926 Eigenvalues --- 0.24077 0.24293 0.24359 0.24710 0.24995 Eigenvalues --- 0.25389 0.25859 0.26289 0.26988 0.28321 Eigenvalues --- 0.29029 0.29885 0.30690 0.31869 0.32216 Eigenvalues --- 0.33234 0.34250 0.34392 0.34960 0.35137 Eigenvalues --- 0.35285 0.35312 0.35380 0.35419 0.35474 Eigenvalues --- 0.35523 0.35636 0.35757 0.35794 0.35913 Eigenvalues --- 0.36006 0.36274 0.36837 0.40456 0.42345 Eigenvalues --- 0.42764 0.42881 0.44161 0.46036 0.46329 Eigenvalues --- 0.46922 0.47853 0.48359 0.48958 0.49808 Eigenvalues --- 0.51369 0.51542 0.51880 0.52946 0.53514 Eigenvalues --- 0.54250 0.56323 0.57058 0.58925 0.60593 Eigenvalues --- 0.64950 0.67614 1.33212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.34612273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.85811775D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 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2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00855 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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0.00000 0.00001 0.00001 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29381 D49 -0.26755 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05221 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 -0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56305 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10107 0.00000 0.00000 0.00003 0.00003 -0.10104 D76 3.01423 0.00000 0.00000 0.00003 0.00003 3.01426 D77 1.23574 0.00000 0.00000 0.00002 0.00002 1.23576 D78 -1.93215 0.00000 0.00000 0.00003 0.00003 -1.93212 D79 -2.69644 0.00000 0.00000 0.00002 0.00002 -2.69642 D80 0.41886 0.00000 0.00000 0.00002 0.00002 0.41888 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13151 -0.00000 0.00000 -0.00002 -0.00002 -3.13153 D86 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01009 D87 0.01004 -0.00000 0.00000 -0.00001 -0.00001 0.01002 D88 -3.13154 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.270653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714834 5.283726 7.309064 2 9 0 -1.130381 7.886295 3.768937 3 9 0 3.826249 9.716512 3.933250 4 8 0 3.137653 5.680850 4.877204 5 1 0 3.380826 5.430048 3.960012 6 7 0 5.335963 7.391611 0.973723 7 7 0 4.510256 5.992805 2.527546 8 7 0 5.002903 7.110394 3.114384 9 7 0 2.012575 7.549084 8.470224 10 7 0 -0.431808 9.366589 15.445791 11 6 0 4.730248 6.212087 1.245470 12 6 0 5.485304 7.930080 2.170495 13 6 0 4.930810 7.266229 4.557772 14 6 0 3.525324 6.992677 5.056351 15 6 0 2.377719 8.046679 4.914704 16 6 0 1.039998 7.523717 4.556918 17 6 0 0.084619 8.353344 4.103964 18 6 0 0.277530 9.784778 4.203519 19 6 0 1.553408 10.216481 4.185622 20 6 0 2.587010 9.398804 4.376354 21 6 0 3.030347 7.621057 6.288092 22 6 0 2.280744 6.932599 7.358753 23 6 0 1.075183 5.487425 8.887488 24 6 0 1.326179 6.745624 9.353968 25 6 0 0.940859 7.293137 10.667805 26 6 0 0.253361 6.519230 11.609347 27 6 0 -0.101849 7.047239 12.837607 28 6 0 0.228715 8.370370 13.146676 29 6 0 0.915507 9.153471 12.215203 30 6 0 1.265667 8.614950 10.988950 31 6 0 -0.136864 8.921816 14.418775 32 1 0 4.443838 5.496624 0.488048 33 1 0 5.924468 8.890474 2.396121 34 1 0 0.834947 6.468733 4.676342 35 1 0 -0.580590 10.403730 4.459106 36 1 0 3.635166 8.426716 6.690380 37 1 0 0.561162 4.674033 9.376903 38 1 0 -0.009963 5.491699 11.387310 39 1 0 -0.634236 6.439768 13.560127 40 1 0 1.171493 10.178987 12.455107 41 1 0 1.797513 9.215124 10.261746 42 1 0 5.269813 8.266264 4.808496 43 1 0 5.592497 6.534135 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234607 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743406 5.140102 4.309627 0.981466 0.000000 6 N 7.595544 7.061978 4.055021 4.795460 4.072863 7 N 5.583913 6.078087 4.038547 2.739023 1.908996 8 N 5.634133 6.216723 2.974375 2.937736 2.483905 9 N 2.562965 5.665155 5.345212 4.203081 5.167633 10 N 9.353297 11.791022 12.279744 11.748223 12.726180 11 C 6.835331 6.596805 4.508034 4.001008 3.130697 12 C 6.901052 6.806190 3.008506 4.230458 3.725769 13 C 4.673588 6.143678 2.759342 2.414721 2.476152 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960476 16 C 3.612100 2.337290 3.600070 2.810497 3.196752 17 C 4.727877 1.344100 3.985870 4.130513 4.408102 18 C 5.654177 2.403189 3.559650 5.047413 5.352889 19 C 5.840721 3.578564 2.340826 4.853871 5.128382 20 C 5.127898 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871154 3.251103 2.401359 3.216102 22 C 1.743991 5.043024 4.676839 2.908479 3.875471 23 C 1.715246 6.067838 7.070927 4.513709 5.440524 24 C 2.543586 6.207124 6.667886 4.945361 5.920057 25 C 3.989726 7.227466 7.717024 6.399722 7.376926 26 C 4.706889 8.078096 9.050447 7.371822 8.335447 27 C 6.080715 9.165297 10.091706 8.702264 9.672436 28 C 6.768577 9.488070 9.982063 9.169493 10.147714 29 C 6.299528 8.782415 8.796601 8.416844 9.385620 30 C 4.984011 7.642027 7.586365 7.033258 8.001467 31 C 8.198321 10.746089 11.237617 10.595655 11.573777 32 H 7.349765 6.895410 5.482543 4.583094 3.631661 33 H 7.407203 7.256990 2.729035 4.921768 4.570603 34 H 3.018223 2.587543 4.477515 2.442040 2.841390 35 H 6.293304 2.667599 4.490993 6.025424 6.378043 36 H 3.734813 5.615810 3.049894 3.327898 4.061972 37 H 2.445127 6.680511 8.106833 5.281977 6.153436 38 H 4.432862 8.064058 9.387682 7.233584 8.164925 39 H 6.777194 9.909894 11.104492 9.497171 10.454782 40 H 7.123241 9.273867 8.937766 9.029044 9.979991 41 H 4.917423 7.245338 6.664610 6.578781 7.519676 42 H 5.271266 6.495194 2.225568 3.351894 3.511740 43 H 4.669693 6.972017 3.800553 2.603248 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201660 6.631428 6.149759 0.000000 10 N 15.703772 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203582 14.605111 13 C 3.609055 2.433165 1.453565 4.889109 12.317392 14 C 4.483906 2.892177 2.443018 3.775252 11.368149 15 C 4.971082 3.803240 3.318038 3.608691 10.979043 16 C 5.595717 4.301713 4.237494 4.032432 11.141362 17 C 6.188695 5.257709 5.168531 4.840255 11.398701 18 C 6.461159 5.924856 5.537842 5.119910 11.272388 19 C 5.709983 5.415866 4.763858 5.067905 11.465375 20 C 4.812843 4.326406 3.558922 4.528930 11.473741 21 C 5.797502 4.356953 3.771496 2.408888 9.944690 22 C 7.093212 5.403193 5.045436 1.298976 8.870312 23 C 9.187374 7.245964 7.168665 2.302879 7.767256 24 C 9.312581 7.570014 7.251467 1.377567 6.860779 25 C 10.644335 8.983055 8.578332 2.458343 5.386331 26 C 11.819914 10.043773 9.750488 3.742930 4.826511 27 C 13.055272 11.343751 10.981965 4.878183 3.505835 28 C 13.237173 11.694030 11.181561 5.072068 2.591268 29 C 12.207188 10.805680 10.183609 4.219299 3.506761 30 C 10.879735 9.433894 8.845305 2.835123 4.828024 31 C 14.596670 13.098708 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348262 14.523182 34 H 5.900867 4.283892 4.497033 4.116736 11.224227 35 H 7.498423 7.007417 6.620403 5.564403 11.036533 36 H 6.053455 4.900908 4.048600 2.563373 9.699529 37 H 10.039790 8.015497 8.055065 3.345832 7.735469 38 H 11.858810 9.958860 9.807666 4.102790 5.627077 39 H 13.963053 12.181273 11.888677 5.843227 3.487547 40 H 12.527348 11.279536 10.552018 4.848000 3.489234 41 H 10.105107 8.806825 8.111054 2.455909 5.645098 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151257 2.777280 2.083056 5.069455 12.363618 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612258 1.516181 0.000000 15 C 4.728996 4.147452 2.693469 1.564602 0.000000 16 C 5.128743 5.061708 3.899323 2.590035 1.480202 17 C 5.859850 5.751943 4.987317 3.820589 2.451459 18 C 6.429687 5.890161 5.302980 4.367072 2.817369 19 C 5.896777 4.974753 4.499925 3.878084 2.432918 20 C 4.954903 3.927222 3.173986 2.670632 1.470328 21 C 5.504807 4.803844 2.594546 1.468690 1.579009 22 C 6.625061 6.179174 3.870355 2.617946 2.687741 23 C 8.502063 8.398436 6.064358 4.790259 4.901978 24 C 8.810226 8.384720 6.022283 4.833920 4.744000 25 C 10.213155 9.657223 7.297461 6.185318 5.977505 26 C 11.293661 10.883733 8.494777 7.339731 7.187783 27 C 12.586670 12.074061 9.691815 8.585296 8.361789 28 C 12.905840 12.177937 9.853837 8.844153 8.514009 29 C 11.980778 11.102968 8.849892 7.920186 7.527306 30 C 10.616613 9.799976 7.524120 6.552370 6.201295 31 C 14.302705 13.513426 11.209892 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053930 4.431104 34 H 5.197126 5.480933 4.174465 2.767138 2.219658 35 H 7.490149 6.939146 6.342648 5.371268 3.809837 36 H 5.979200 4.909075 2.751989 2.176829 2.208761 37 H 9.266450 9.315650 7.002666 5.729707 5.880973 38 H 11.218087 11.004241 8.614103 7.404878 7.356872 39 H 13.434296 13.015126 10.615798 9.482714 9.295019 40 H 12.411970 11.377161 9.218705 8.392538 7.928391 41 H 9.945471 8.984402 6.793457 5.917832 5.503886 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181470 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647956 22 C 3.120760 4.175539 4.701414 4.624031 3.882095 23 C 4.785557 5.663639 6.406486 6.685822 6.159126 24 C 4.868163 5.629278 6.071511 6.229790 5.779766 25 C 6.116039 6.703819 6.959546 7.137217 6.835642 26 C 7.166905 7.728079 8.093866 8.394729 8.127363 27 C 8.372613 8.832734 9.065623 9.361667 9.184368 28 C 8.669426 9.043876 9.054446 9.244644 9.139901 29 C 7.830768 8.192849 8.061802 8.124721 8.018832 30 C 6.527844 6.990447 6.956076 6.995211 6.788726 31 C 10.029751 10.332837 10.260013 10.452301 10.416200 32 H 5.678991 6.343381 7.039255 6.656101 5.813238 33 H 5.513177 6.108115 5.996197 4.905790 3.913867 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478787 4.393326 4.393464 3.716287 2.719982 37 H 5.619807 6.447349 7.277641 7.658504 7.171681 38 H 7.203177 7.825923 8.373770 8.753971 8.435830 39 H 9.221484 9.674582 9.978302 10.340730 10.172217 40 H 8.333615 8.617183 8.309228 8.278385 8.238848 41 H 5.998312 6.449414 6.271919 6.162921 5.940950 42 H 4.301860 5.233563 5.253072 4.242992 2.943947 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013461 6.460473 8.788296 8.611404 9.788187 34 H 2.957258 3.082342 4.330639 4.711493 6.048843 35 H 4.911957 5.352003 6.820719 6.401343 7.109047 36 H 1.084771 2.124515 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477272 6.206925 7.349716 43 H 3.055404 4.069636 6.033442 6.079955 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250633 13.647950 12.780759 11.405861 33 H 11.075549 12.195845 12.177297 11.026025 9.778398 34 H 6.957539 8.235199 8.702317 8.003046 6.681377 35 H 8.179900 9.038501 8.958985 7.997406 7.017640 36 H 6.266685 7.325069 7.300058 6.200676 4.911992 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629513 9.736909 9.744166 8.637501 7.372434 43 H 8.475219 9.679309 9.902800 8.966630 7.654540 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093416 5.613456 6.080088 0.000000 35 H 10.079086 8.068077 6.990110 4.187498 0.000000 36 H 8.614025 6.907120 4.888419 3.966268 5.163310 37 H 6.629583 9.734658 9.760878 5.038966 7.636607 38 H 4.579474 11.774135 11.296487 6.834147 8.511973 39 H 2.673054 14.055447 13.177921 9.004498 9.926957 40 H 2.673625 13.260591 11.199743 8.624874 8.188794 41 H 4.594424 10.786818 8.888488 6.298091 6.382695 42 H 11.046238 5.198020 2.576386 4.787131 6.238433 43 H 11.257244 4.795943 3.547659 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509394 6.336590 4.950424 4.296916 0.000000 41 H 4.093068 4.788843 4.289260 4.949275 2.476240 42 H 2.497860 7.479697 8.880036 10.713773 8.883997 43 H 3.190406 6.906009 8.539518 10.563592 9.380931 41 42 43 41 H 0.000000 42 H 6.534152 0.000000 43 H 6.999182 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136161646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000036 -0.000022 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2662 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3109 2926. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001130 0.000000171 -0.000000507 2 9 0.000000385 0.000001928 -0.000000546 3 9 0.000001432 -0.000000173 0.000000617 4 8 -0.000000557 -0.000000086 -0.000000126 5 1 -0.000000493 -0.000000022 -0.000000176 6 7 0.000000771 -0.000000389 0.000000559 7 7 -0.000000028 -0.000000407 0.000000057 8 7 0.000000446 -0.000000515 0.000000383 9 7 -0.000000199 -0.000000207 0.000000098 10 7 -0.000000392 -0.000000394 -0.000000186 11 6 0.000000254 -0.000000163 0.000000046 12 6 0.000000795 -0.000000575 0.000000460 13 6 0.000000229 -0.000000808 0.000000335 14 6 0.000000052 -0.000000286 0.000000028 15 6 0.000000172 0.000000215 0.000000132 16 6 0.000000513 0.000000830 -0.000000075 17 6 0.000000981 0.000001178 -0.000000050 18 6 0.000001372 0.000001483 -0.000000006 19 6 0.000001797 0.000000606 0.000000357 20 6 0.000001005 0.000000260 0.000000408 21 6 0.000000047 -0.000000232 0.000000052 22 6 -0.000000398 -0.000000192 -0.000000087 23 6 -0.000001264 0.000000178 -0.000000505 24 6 -0.000000702 -0.000000033 -0.000000282 25 6 -0.000000679 -0.000000119 -0.000000251 26 6 -0.000001170 0.000000084 -0.000000515 27 6 -0.000001083 -0.000000097 -0.000000443 28 6 -0.000000547 -0.000000231 -0.000000182 29 6 -0.000000088 -0.000000331 0.000000016 30 6 -0.000000139 -0.000000333 0.000000018 31 6 -0.000000630 -0.000000111 0.000000112 32 1 0.000000045 0.000000063 -0.000000005 33 1 0.000001209 -0.000000921 0.000000770 34 1 -0.000000168 0.000001075 -0.000000401 35 1 0.000001495 0.000001667 0.000000055 36 1 0.000000414 -0.000000580 0.000000373 37 1 -0.000001628 0.000000294 -0.000000730 38 1 -0.000001576 0.000000189 -0.000000670 39 1 -0.000001466 0.000000093 -0.000000570 40 1 0.000000317 -0.000000476 0.000000311 41 1 0.000000183 -0.000000400 0.000000211 42 1 0.000000616 -0.000001018 0.000000573 43 1 -0.000000194 -0.000001212 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000069 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 93 DE= -2.27D-12 DEPred=-1.27D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00206 0.00338 0.00458 0.00918 Eigenvalues --- 0.01212 0.01383 0.01556 0.01633 0.01831 Eigenvalues --- 0.01881 0.01981 0.02001 0.02045 0.02118 Eigenvalues --- 0.02135 0.02139 0.02173 0.02181 0.02211 Eigenvalues --- 0.02231 0.02236 0.02262 0.02333 0.02437 Eigenvalues --- 0.02486 0.02555 0.02583 0.02630 0.02823 Eigenvalues --- 0.03060 0.03840 0.04470 0.05263 0.05673 Eigenvalues --- 0.05715 0.05878 0.06590 0.06721 0.07519 Eigenvalues --- 0.08047 0.08458 0.09179 0.10061 0.12379 Eigenvalues --- 0.12911 0.14298 0.15508 0.15813 0.15882 Eigenvalues --- 0.15961 0.15998 0.16001 0.16018 0.16101 Eigenvalues --- 0.16392 0.17456 0.19015 0.20459 0.21146 Eigenvalues --- 0.21986 0.22334 0.22834 0.22951 0.24016 Eigenvalues --- 0.24080 0.24288 0.24314 0.24699 0.24994 Eigenvalues --- 0.25377 0.25852 0.26225 0.27016 0.28348 Eigenvalues --- 0.29012 0.29804 0.30660 0.31792 0.32280 Eigenvalues --- 0.33213 0.34247 0.34384 0.34989 0.35123 Eigenvalues --- 0.35164 0.35314 0.35375 0.35440 0.35473 Eigenvalues --- 0.35519 0.35631 0.35745 0.35765 0.35955 Eigenvalues --- 0.36003 0.36263 0.36836 0.40405 0.42268 Eigenvalues --- 0.42763 0.43042 0.43893 0.46040 0.46336 Eigenvalues --- 0.46890 0.47773 0.48388 0.48902 0.49797 Eigenvalues --- 0.51332 0.51524 0.51982 0.52933 0.53498 Eigenvalues --- 0.54244 0.56464 0.57125 0.58920 0.60659 Eigenvalues --- 0.64920 0.67644 1.32268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.79133417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33399 0.66601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A21 1.97072 0.00000 -0.00000 -0.00000 -0.00000 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2.12062 A59 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A60 2.07411 0.00000 -0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 -0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 -0.00000 0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 -0.00000 0.00000 3.13887 D5 -0.81198 -0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 -0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 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0.00000 0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 -0.00000 -0.00000 -0.00000 -0.04050 D40 -2.56441 -0.00000 -0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 0.00000 -0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 -0.00000 -0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00001 0.00000 0.00001 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00001 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26755 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00001 0.00000 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00000 0.00001 -0.81888 D53 0.04939 -0.00000 -0.00001 -0.00000 -0.00001 0.04938 D54 3.05222 -0.00000 -0.00001 -0.00000 -0.00001 3.05221 D55 -2.50199 0.00000 -0.00000 -0.00000 -0.00001 -2.50200 D56 0.50084 -0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 -0.00001 -0.00000 -0.00001 1.21319 D58 -2.06715 -0.00000 -0.00001 -0.00000 -0.00001 -2.06716 D59 -0.20897 -0.00000 -0.00000 0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 -0.00000 0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02148 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 -0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75476 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 -0.00002 0.00000 -0.00002 -0.10106 D76 3.01426 -0.00000 -0.00002 0.00000 -0.00002 3.01424 D77 1.23576 -0.00000 -0.00002 0.00000 -0.00001 1.23575 D78 -1.93212 -0.00000 -0.00002 0.00000 -0.00001 -1.93213 D79 -2.69642 -0.00000 -0.00001 0.00000 -0.00001 -2.69643 D80 0.41888 -0.00000 -0.00002 0.00000 -0.00001 0.41887 D81 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D85 -3.13153 0.00000 0.00001 -0.00000 0.00001 -3.13152 D86 0.01009 0.00000 0.00001 -0.00000 0.00001 0.01009 D87 0.01002 0.00000 0.00001 -0.00000 0.00001 0.01003 D88 -3.13155 -0.00000 0.00001 -0.00000 0.00001 -3.13154 D89 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D92 -3.14036 0.00000 0.00000 -0.00000 0.00000 -3.14036 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.853272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714806 5.283737 7.309056 2 9 0 -1.130374 7.886287 3.768894 3 9 0 3.826252 9.716516 3.933263 4 8 0 3.137649 5.680853 4.877208 5 1 0 3.380830 5.430048 3.960019 6 7 0 5.335965 7.391612 0.973733 7 7 0 4.510270 5.992800 2.527557 8 7 0 5.002907 7.110395 3.114394 9 7 0 2.012568 7.549087 8.470225 10 7 0 -0.431774 9.366576 15.445811 11 6 0 4.730261 6.212083 1.245481 12 6 0 5.485300 7.930084 2.170504 13 6 0 4.930808 7.266231 4.557782 14 6 0 3.525319 6.992680 5.056354 15 6 0 2.377713 8.046681 4.914699 16 6 0 1.039997 7.523716 4.556902 17 6 0 0.084622 8.353340 4.103933 18 6 0 0.277529 9.784775 4.203483 19 6 0 1.553406 10.216481 4.185600 20 6 0 2.587007 9.398805 4.376349 21 6 0 3.030333 7.621063 6.288091 22 6 0 2.280729 6.932605 7.358750 23 6 0 1.075160 5.487433 8.887482 24 6 0 1.326168 6.745628 9.353967 25 6 0 0.940857 7.293138 10.667809 26 6 0 0.253366 6.519229 11.609353 27 6 0 -0.101835 7.047234 12.837617 28 6 0 0.228731 8.370364 13.146688 29 6 0 0.915517 9.153467 12.215212 30 6 0 1.265668 8.614950 10.988956 31 6 0 -0.136838 8.921806 14.418791 32 1 0 4.443858 5.496616 0.488060 33 1 0 5.924456 8.890482 2.396129 34 1 0 0.834945 6.468732 4.676328 35 1 0 -0.580596 10.403726 4.459055 36 1 0 3.635149 8.426724 6.690380 37 1 0 0.561134 4.674043 9.376895 38 1 0 -0.009959 5.491698 11.387315 39 1 0 -0.634217 6.439761 13.560140 40 1 0 1.171504 10.178983 12.455117 41 1 0 1.797509 9.215125 10.261749 42 1 0 5.269810 8.266266 4.808506 43 1 0 5.592492 6.534137 5.027359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234602 0.000000 3 F 5.958499 5.286293 0.000000 4 O 2.845359 4.930347 4.201402 0.000000 5 H 3.743406 5.140098 4.309632 0.981466 0.000000 6 N 7.595541 7.061952 4.055025 4.795456 4.072860 7 N 5.583916 6.078082 4.038558 2.739025 1.908998 8 N 5.634135 6.216713 2.974380 2.937736 2.483905 9 N 2.562965 5.665183 5.345206 4.203080 5.167633 10 N 9.353297 11.791085 12.279740 11.748221 12.726178 11 C 6.835330 6.596788 4.508043 4.001007 3.130696 12 C 6.901050 6.806167 3.008505 4.230455 3.725767 13 C 4.673592 6.143675 2.759341 2.414721 2.476150 14 C 3.357545 4.912389 2.961617 1.379591 1.914327 15 C 3.715676 3.693951 2.418642 2.485166 2.960478 16 C 3.612094 2.337290 3.600071 2.810495 3.196751 17 C 4.727872 1.344100 3.985872 4.130510 4.408099 18 C 5.654174 2.403188 3.559650 5.047411 5.352887 19 C 5.840718 3.578565 2.340826 4.853871 5.128382 20 C 5.127893 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871158 3.251096 2.401358 3.216102 22 C 1.743991 5.043035 4.676833 2.908478 3.875471 23 C 1.715246 6.067852 7.070922 4.513709 5.440524 24 C 2.543586 6.207153 6.667880 4.945360 5.920056 25 C 3.989726 7.227507 7.717018 6.399720 7.376925 26 C 4.706889 8.078142 9.050443 7.371821 8.335446 27 C 6.080715 9.165350 10.091702 8.702262 9.672435 28 C 6.768577 9.488125 9.982058 9.169491 10.147713 29 C 6.299528 8.782466 8.796595 8.416842 9.385619 30 C 4.984011 7.642072 7.586358 7.033256 8.001466 31 C 8.198321 10.746149 11.237613 10.595652 11.573775 32 H 7.349763 6.895394 5.482556 4.583093 3.631661 33 H 7.407200 7.256963 2.729024 4.921764 4.570600 34 H 3.018216 2.587542 4.477518 2.442039 2.841390 35 H 6.293303 2.667598 4.490993 6.025423 6.378041 36 H 3.734815 5.615814 3.049882 3.327898 4.061972 37 H 2.445127 6.680523 8.106828 5.281977 6.153436 38 H 4.432862 8.064102 9.387678 7.233582 8.164924 39 H 6.777194 9.909950 11.104488 9.497169 10.454781 40 H 7.123241 9.273919 8.937760 9.029042 9.979990 41 H 4.917423 7.245377 6.664602 6.578779 7.519675 42 H 5.271270 6.495194 2.225564 3.351894 3.511739 43 H 4.669698 6.972013 3.800551 2.603246 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631429 6.149757 0.000000 10 N 15.703768 14.236834 13.663454 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203576 14.605103 13 C 3.609055 2.433165 1.453565 4.889105 12.317382 14 C 4.483902 2.892180 2.443017 3.775251 11.368148 15 C 4.971075 3.803245 3.318038 3.608697 10.979055 16 C 5.595703 4.301714 4.237490 4.032448 11.141390 17 C 6.188673 5.257706 5.168524 4.840279 11.398750 18 C 6.461137 5.924854 5.537836 5.119936 11.272442 19 C 5.709967 5.415868 4.763854 5.067922 11.465411 20 C 4.812836 4.326412 3.558922 4.528936 11.473756 21 C 5.797498 4.356956 3.771496 2.408888 9.944689 22 C 7.093208 5.403195 5.045436 1.298976 8.870312 23 C 9.187370 7.245966 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251465 1.377567 6.860779 25 C 10.644331 8.983055 8.578329 2.458343 5.386331 26 C 11.819910 10.043773 9.750485 3.742930 4.826511 27 C 13.055267 11.343751 10.981960 4.878183 3.505835 28 C 13.237168 11.694030 11.181557 5.072068 2.591268 29 C 12.207184 10.805680 10.183605 4.219299 3.506762 30 C 10.879731 9.433895 8.845302 2.835123 4.828024 31 C 14.596666 13.098707 12.549406 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201317 33 H 2.148521 3.227035 2.129288 7.348255 14.523172 34 H 5.900855 4.283893 4.497030 4.116749 11.224253 35 H 7.498399 7.007415 6.620397 5.564436 11.036605 36 H 6.053452 4.900910 4.048600 2.563370 9.699523 37 H 10.039787 8.015499 8.055065 3.345832 7.735469 38 H 11.858806 9.958860 9.807662 4.102789 5.627077 39 H 13.963048 12.181272 11.888672 5.843227 3.487547 40 H 12.527344 11.279536 10.552014 4.848000 3.489234 41 H 10.105103 8.806825 8.111051 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119035 43 H 4.151259 2.777276 2.083055 5.069448 12.363601 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612254 1.516181 0.000000 15 C 4.728995 4.147445 2.693471 1.564603 0.000000 16 C 5.128737 5.061694 3.899322 2.590034 1.480201 17 C 5.859838 5.751923 4.987314 3.820589 2.451458 18 C 6.429675 5.890141 5.302979 4.367072 2.817369 19 C 5.896771 4.974737 4.499926 3.878085 2.432919 20 C 4.954904 3.927212 3.173987 2.670632 1.470328 21 C 5.504806 4.803839 2.594548 1.468690 1.579009 22 C 6.625060 6.179169 3.870355 2.617946 2.687742 23 C 8.502062 8.398432 6.064359 4.790260 4.901979 24 C 8.810225 8.384716 6.022279 4.833919 4.744006 25 C 10.213154 9.657217 7.297456 6.185317 5.977513 26 C 11.293660 10.883727 8.494771 7.339729 7.187792 27 C 12.586669 12.074055 9.691807 8.585294 8.361799 28 C 12.905839 12.177930 9.853829 8.844151 8.514020 29 C 11.980777 11.102961 8.849885 7.920184 7.527316 30 C 10.616613 9.799970 7.524113 6.552369 6.201303 31 C 14.302704 13.513419 11.209883 10.236608 9.869984 32 H 1.080558 3.136397 4.464448 4.894000 5.510619 33 H 3.150224 1.079874 2.880671 4.053925 4.431092 34 H 5.197121 5.480922 4.174464 2.767138 2.219657 35 H 7.490136 6.939126 6.342649 5.371270 3.809838 36 H 5.979200 4.909072 2.751990 2.176829 2.208760 37 H 9.266449 9.315647 7.002667 5.729707 5.880973 38 H 11.218085 11.004236 8.614098 7.404877 7.356880 39 H 13.434295 13.015120 10.615790 9.482712 9.295029 40 H 12.411969 11.377154 9.218698 8.392536 7.928402 41 H 9.945470 8.984396 6.793452 5.917831 5.503893 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181474 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639683 3.739517 4.074944 3.652119 2.647954 22 C 3.120766 4.175549 4.701424 4.624037 3.882096 23 C 4.785563 5.663650 6.406497 6.685829 6.159126 24 C 4.868177 5.629302 6.071535 6.229806 5.779771 25 C 6.116059 6.703852 6.959581 7.137240 6.835650 26 C 7.166927 7.728115 8.093904 8.394754 8.127373 27 C 8.372638 8.832775 9.065667 9.361696 9.184379 28 C 8.669451 9.043919 9.054494 9.244675 9.139913 29 C 7.830792 8.192890 8.061847 8.124751 8.018843 30 C 6.527866 6.990482 6.956116 6.995237 6.788736 31 C 10.029778 10.332884 10.260065 10.452335 10.416214 32 H 5.678986 6.343371 7.039245 6.656097 5.813240 33 H 5.513160 6.108091 5.996172 4.905767 3.913851 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393329 4.393469 3.716289 2.719979 37 H 5.619811 6.447357 7.277651 7.658510 7.171680 38 H 7.203197 7.825957 8.373804 8.753993 8.435839 39 H 9.221510 9.674625 9.978348 10.340760 10.172229 40 H 8.333639 8.617225 8.309275 8.278416 8.238860 41 H 5.998331 6.449446 6.271956 6.162945 5.940958 42 H 4.301861 5.233564 5.253075 4.242995 2.943950 43 H 4.682500 5.873572 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480735 10.914476 33 H 5.013455 6.460467 8.788292 8.611397 9.788179 34 H 2.957258 3.082347 4.330644 4.711505 6.048860 35 H 4.911965 5.352018 6.820735 6.401375 7.109093 36 H 1.084771 2.124515 4.474397 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760565 4.149338 6.477272 6.206922 7.349711 43 H 3.055406 4.069635 6.033442 6.079949 7.350405 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647952 12.780761 11.405862 33 H 11.075540 12.195836 12.177287 11.026016 9.778389 34 H 6.957559 8.235221 8.702339 8.003067 6.681395 35 H 8.179950 9.038560 8.959048 7.997467 7.017693 36 H 6.266681 7.325064 7.300053 6.200671 4.911987 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736901 9.744157 8.637494 7.372428 43 H 8.475207 9.679295 9.902785 8.966617 7.654529 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464199 4.165480 0.000000 34 H 10.093440 5.613453 6.080074 0.000000 35 H 10.079154 8.068065 6.990084 4.187498 0.000000 36 H 8.614019 6.907121 4.888414 3.966268 5.163318 37 H 6.629583 9.734657 9.760874 5.038969 7.636620 38 H 4.579474 11.774136 11.296479 6.834165 8.512017 39 H 2.673054 14.055449 13.177912 9.004521 9.927016 40 H 2.673625 13.260592 11.199733 8.624894 8.188857 41 H 4.594424 10.786819 8.888479 6.298106 6.382744 42 H 11.046228 5.198020 2.576386 4.787132 6.238438 43 H 11.257228 4.795941 3.547666 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630414 2.244214 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509389 6.336590 4.950424 4.296916 0.000000 41 H 4.093064 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880030 10.713765 8.883989 43 H 3.190410 6.906009 8.539507 10.563576 9.380918 41 42 43 41 H 0.000000 42 H 6.534146 0.000000 43 H 6.999173 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196592 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0131541541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000020 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2001 1915. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001032 0.000000067 -0.000000416 2 9 0.000000677 0.000002015 -0.000000369 3 9 0.000001361 -0.000000228 0.000000533 4 8 -0.000000521 -0.000000094 -0.000000220 5 1 -0.000000529 -0.000000022 -0.000000156 6 7 0.000000849 -0.000000373 0.000000354 7 7 -0.000000117 -0.000000158 0.000000069 8 7 0.000000347 -0.000000648 0.000000323 9 7 -0.000000343 -0.000000140 -0.000000015 10 7 -0.000000520 -0.000000299 -0.000000117 11 6 0.000000162 -0.000000217 0.000000196 12 6 0.000000895 -0.000000708 0.000000645 13 6 0.000000228 -0.000000806 0.000000317 14 6 -0.000000006 -0.000000328 0.000000052 15 6 0.000000661 0.000000168 0.000000160 16 6 0.000000211 0.000000937 -0.000000277 17 6 0.000000634 0.000001345 -0.000000193 18 6 0.000001385 0.000001349 0.000000153 19 6 0.000001499 0.000000705 0.000000395 20 6 0.000001185 0.000000337 0.000000304 21 6 0.000000120 -0.000000263 0.000000124 22 6 -0.000000382 -0.000000160 -0.000000066 23 6 -0.000001163 0.000000173 -0.000000535 24 6 -0.000000738 -0.000000070 -0.000000273 25 6 -0.000000658 -0.000000090 -0.000000230 26 6 -0.000001149 0.000000056 -0.000000485 27 6 -0.000001126 0.000000082 -0.000000381 28 6 -0.000000613 -0.000000204 -0.000000124 29 6 -0.000000142 -0.000000352 0.000000148 30 6 -0.000000137 -0.000000355 0.000000041 31 6 -0.000000472 -0.000000296 -0.000000181 32 1 0.000000002 0.000000084 -0.000000040 33 1 0.000001262 -0.000000886 0.000000787 34 1 -0.000000165 0.000000902 -0.000000390 35 1 0.000001627 0.000001587 0.000000105 36 1 0.000000426 -0.000000586 0.000000387 37 1 -0.000001624 0.000000288 -0.000000728 38 1 -0.000001573 0.000000187 -0.000000678 39 1 -0.000001491 0.000000117 -0.000000622 40 1 0.000000309 -0.000000516 0.000000286 41 1 0.000000239 -0.000000408 0.000000212 42 1 0.000000598 -0.000001001 0.000000578 43 1 -0.000000175 -0.000001189 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000067 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 94 DE= 3.91D-11 DEPred=-1.85D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00186 0.00260 0.00385 0.00904 Eigenvalues --- 0.01223 0.01498 0.01551 0.01638 0.01827 Eigenvalues --- 0.01885 0.01974 0.02004 0.02041 0.02119 Eigenvalues --- 0.02141 0.02163 0.02173 0.02186 0.02215 Eigenvalues --- 0.02231 0.02240 0.02257 0.02328 0.02440 Eigenvalues --- 0.02488 0.02556 0.02595 0.02637 0.02863 Eigenvalues --- 0.03161 0.03861 0.04342 0.05261 0.05680 Eigenvalues --- 0.05707 0.05897 0.06622 0.06720 0.07519 Eigenvalues --- 0.08101 0.08475 0.09209 0.10256 0.12504 Eigenvalues --- 0.13127 0.14504 0.15458 0.15808 0.15886 Eigenvalues --- 0.15965 0.15998 0.16001 0.16019 0.16097 Eigenvalues --- 0.16387 0.17468 0.19151 0.20552 0.21174 Eigenvalues --- 0.21996 0.22469 0.22867 0.23118 0.23957 Eigenvalues --- 0.24080 0.24266 0.24391 0.24717 0.24995 Eigenvalues --- 0.25400 0.25864 0.26352 0.27033 0.28283 Eigenvalues --- 0.29045 0.29854 0.30715 0.31842 0.32357 Eigenvalues --- 0.33221 0.34262 0.34388 0.34955 0.35136 Eigenvalues --- 0.35269 0.35323 0.35381 0.35419 0.35473 Eigenvalues --- 0.35520 0.35629 0.35759 0.35800 0.35907 Eigenvalues --- 0.36004 0.36274 0.36865 0.40410 0.42322 Eigenvalues --- 0.42764 0.42863 0.44812 0.46050 0.46288 Eigenvalues --- 0.46915 0.47837 0.48373 0.48930 0.49783 Eigenvalues --- 0.51470 0.51547 0.51850 0.52951 0.53541 Eigenvalues --- 0.54243 0.56293 0.56992 0.58937 0.60593 Eigenvalues --- 0.64938 0.67639 1.33658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.11359278D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51319 0.48681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 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2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 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-0.00000 -0.92706 D37 2.85159 0.00000 -0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 -0.00000 -0.00000 -0.00000 1.54332 D39 -0.04050 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 -0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 -0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 -0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 -0.00000 -0.00000 -0.00001 -2.86201 D48 0.29381 -0.00000 -0.00000 -0.00000 -0.00000 0.29381 D49 -0.26755 -0.00000 -0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 -0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 -0.00000 -0.00001 2.30848 D52 -0.81888 -0.00000 -0.00000 -0.00000 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00000 0.00001 0.04939 D54 3.05221 0.00000 0.00000 0.00000 0.00001 3.05222 D55 -2.50200 0.00000 0.00000 0.00000 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00001 0.00000 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00000 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75476 0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 -0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00001 0.00001 0.00002 -0.10104 D76 3.01424 0.00000 0.00001 0.00001 0.00001 3.01426 D77 1.23575 0.00000 0.00001 0.00001 0.00001 1.23576 D78 -1.93213 0.00000 0.00001 0.00001 0.00001 -1.93212 D79 -2.69643 0.00000 0.00001 0.00001 0.00001 -2.69642 D80 0.41887 0.00000 0.00001 0.00001 0.00001 0.41888 D81 0.00602 -0.00000 -0.00000 0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D85 -3.13152 -0.00000 -0.00000 0.00003 0.00003 -3.13149 D86 0.01009 -0.00000 -0.00000 0.00003 0.00003 0.01012 D87 0.01003 -0.00000 -0.00000 0.00003 0.00003 0.01006 D88 -3.13154 0.00000 -0.00000 0.00003 0.00003 -3.13151 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D91 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 -0.00000 -0.00000 0.00000 0.00000 -3.14035 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.191817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714823 5.283728 7.309060 2 9 0 -1.130378 7.886315 3.768934 3 9 0 3.826260 9.716509 3.933254 4 8 0 3.137645 5.680849 4.877202 5 1 0 3.380818 5.430048 3.960010 6 7 0 5.335965 7.391607 0.973725 7 7 0 4.510251 5.992802 2.527545 8 7 0 5.002903 7.110388 3.114385 9 7 0 2.012575 7.549083 8.470224 10 7 0 -0.431810 9.366587 15.445791 11 6 0 4.730245 6.212085 1.245470 12 6 0 5.485308 7.930073 2.170498 13 6 0 4.930810 7.266221 4.557773 14 6 0 3.525322 6.992674 5.056351 15 6 0 2.377721 8.046682 4.914705 16 6 0 1.039999 7.523726 4.556917 17 6 0 0.084624 8.353358 4.103963 18 6 0 0.277541 9.784792 4.203519 19 6 0 1.553421 10.216488 4.185623 20 6 0 2.587019 9.398806 4.376356 21 6 0 3.030346 7.621055 6.288092 22 6 0 2.280740 6.932598 7.358751 23 6 0 1.075175 5.487426 8.887485 24 6 0 1.326176 6.745623 9.353967 25 6 0 0.940858 7.293136 10.667806 26 6 0 0.253394 6.519217 11.609362 27 6 0 -0.101816 7.047226 12.837622 28 6 0 0.228713 8.370368 13.146676 29 6 0 0.915473 9.153481 12.215189 30 6 0 1.265634 8.614960 10.988936 31 6 0 -0.136866 8.921815 14.418775 32 1 0 4.443832 5.496625 0.488046 33 1 0 5.924477 8.890464 2.396126 34 1 0 0.834942 6.468742 4.676339 35 1 0 -0.580577 10.403747 4.459105 36 1 0 3.635168 8.426711 6.690382 37 1 0 0.561148 4.674036 9.376898 38 1 0 -0.009901 5.491676 11.387337 39 1 0 -0.634176 6.439745 13.560154 40 1 0 1.171432 10.179007 12.455081 41 1 0 1.797455 9.215143 10.261721 42 1 0 5.269817 8.266254 4.808499 43 1 0 5.592493 6.534123 5.027347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743405 5.140102 4.309627 0.981466 0.000000 6 N 7.595544 7.061978 4.055020 4.795460 4.072863 7 N 5.583913 6.078086 4.038546 2.739023 1.908996 8 N 5.634133 6.216723 2.974374 2.937736 2.483906 9 N 2.562965 5.665158 5.345212 4.203081 5.167633 10 N 9.353297 11.791022 12.279745 11.748223 12.726180 11 C 6.835331 6.596804 4.508033 4.001008 3.130697 12 C 6.901052 6.806190 3.008505 4.230458 3.725769 13 C 4.673588 6.143678 2.759342 2.414721 2.476152 14 C 3.357544 4.912390 2.961619 1.379591 1.914326 15 C 3.715681 3.693951 2.418643 2.485166 2.960476 16 C 3.612101 2.337290 3.600070 2.810497 3.196752 17 C 4.727878 1.344100 3.985870 4.130513 4.408102 18 C 5.654179 2.403189 3.559650 5.047413 5.352889 19 C 5.840722 3.578564 2.340826 4.853871 5.128381 20 C 5.127898 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871154 3.251102 2.401359 3.216102 22 C 1.743991 5.043025 4.676839 2.908479 3.875471 23 C 1.715246 6.067841 7.070928 4.513709 5.440523 24 C 2.543586 6.207128 6.667887 4.945360 5.920056 25 C 3.989726 7.227470 7.717025 6.399721 7.376925 26 C 4.706889 8.078124 9.050452 7.371821 8.335446 27 C 6.080715 9.165321 10.091711 8.702263 9.672435 28 C 6.768577 9.488071 9.982064 9.169493 10.147714 29 C 6.299528 8.782394 8.796598 8.416845 9.385620 30 C 4.984011 7.642005 7.586361 7.033259 8.001467 31 C 8.198321 10.746090 11.237618 10.595655 11.573777 32 H 7.349765 6.895409 5.482542 4.583094 3.631661 33 H 7.407203 7.256990 2.729035 4.921768 4.570604 34 H 3.018223 2.587543 4.477515 2.442040 2.841390 35 H 6.293306 2.667599 4.490994 6.025424 6.378043 36 H 3.734813 5.615810 3.049893 3.327899 4.061972 37 H 2.445127 6.680513 8.106833 5.281976 6.153435 38 H 4.432862 8.064108 9.387689 7.233581 8.164923 39 H 6.777193 9.909933 11.104498 9.497169 10.454781 40 H 7.123241 9.273830 8.937760 9.029046 9.979992 41 H 4.917424 7.245293 6.664602 6.578783 7.519677 42 H 5.271266 6.495195 2.225568 3.351894 3.511740 43 H 4.669692 6.972017 3.800553 2.603247 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201660 6.631428 6.149759 0.000000 10 N 15.703773 14.236835 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203582 14.605111 13 C 3.609055 2.433165 1.453565 4.889108 12.317393 14 C 4.483906 2.892177 2.443018 3.775252 11.368150 15 C 4.971082 3.803240 3.318038 3.608692 10.979044 16 C 5.595717 4.301712 4.237495 4.032434 11.141362 17 C 6.188695 5.257708 5.168531 4.840257 11.398702 18 C 6.461158 5.924855 5.537842 5.119913 11.272389 19 C 5.709981 5.415865 4.763857 5.067907 11.465376 20 C 4.812843 4.326406 3.558922 4.528931 11.473742 21 C 5.797502 4.356953 3.771496 2.408888 9.944690 22 C 7.093212 5.403193 5.045437 1.298976 8.870312 23 C 9.187374 7.245964 7.168664 2.302879 7.767256 24 C 9.312581 7.570014 7.251466 1.377567 6.860779 25 C 10.644335 8.983055 8.578332 2.458343 5.386331 26 C 11.819914 10.043771 9.750485 3.742930 4.826511 27 C 13.055271 11.343750 10.981962 4.878183 3.505835 28 C 13.237173 11.694030 11.181562 5.072068 2.591268 29 C 12.207189 10.805682 10.183612 4.219299 3.506762 30 C 10.879736 9.433896 8.845309 2.835123 4.828024 31 C 14.596670 13.098708 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201316 33 H 2.148521 3.227035 2.129287 7.348263 14.523183 34 H 5.900868 4.283892 4.497034 4.116737 11.224227 35 H 7.498422 7.007416 6.620403 5.564406 11.036535 36 H 6.053455 4.900908 4.048600 2.563373 9.699530 37 H 10.039790 8.015497 8.055065 3.345831 7.735468 38 H 11.858809 9.958856 9.807659 4.102789 5.627077 39 H 13.963052 12.181271 11.888672 5.843227 3.487547 40 H 12.527349 11.279539 10.552024 4.848000 3.489235 41 H 10.105108 8.806828 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119046 43 H 4.151257 2.777280 2.083056 5.069454 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612258 1.516181 0.000000 15 C 4.728996 4.147453 2.693470 1.564603 0.000000 16 C 5.128743 5.061708 3.899323 2.590035 1.480202 17 C 5.859849 5.751943 4.987317 3.820589 2.451459 18 C 6.429686 5.890161 5.302980 4.367072 2.817369 19 C 5.896775 4.974752 4.499925 3.878084 2.432918 20 C 4.954902 3.927221 3.173986 2.670632 1.470328 21 C 5.504806 4.803844 2.594547 1.468690 1.579009 22 C 6.625061 6.179174 3.870355 2.617946 2.687741 23 C 8.502063 8.398435 6.064358 4.790259 4.901979 24 C 8.810226 8.384720 6.022282 4.833920 4.744002 25 C 10.213155 9.657223 7.297461 6.185318 5.977506 26 C 11.293661 10.883731 8.494771 7.339729 7.187791 27 C 12.586670 12.074059 9.691809 8.585295 8.361796 28 C 12.905840 12.177937 9.853837 8.844153 8.514010 29 C 11.980778 11.102970 8.849898 7.920187 7.527300 30 C 10.616614 9.799979 7.524126 6.552372 6.201288 31 C 14.302705 13.513426 11.209892 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053930 4.431104 34 H 5.197126 5.480933 4.174465 2.767139 2.219658 35 H 7.490147 6.939146 6.342648 5.371268 3.809837 36 H 5.979200 4.909075 2.751989 2.176830 2.208761 37 H 9.266450 9.315650 7.002665 5.729706 5.880973 38 H 11.218086 11.004237 8.614092 7.404876 7.356886 39 H 13.434296 13.015123 10.615790 9.482712 9.295029 40 H 12.411970 11.377165 9.218715 8.392540 7.928381 41 H 9.945472 8.984407 6.793470 5.917835 5.503871 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181470 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120761 4.175540 4.701415 4.624032 3.882096 23 C 4.785559 5.663642 6.406489 6.685825 6.159127 24 C 4.868165 5.629281 6.071515 6.229793 5.779768 25 C 6.116041 6.703823 6.959550 7.137220 6.835644 26 C 7.166921 7.728102 8.093891 8.394747 8.127374 27 C 8.372626 8.832754 9.065644 9.361683 9.184377 28 C 8.669426 9.043877 9.054449 9.244646 9.139902 29 C 7.830756 8.192832 8.061784 8.124708 8.018825 30 C 6.527831 6.990428 6.956056 6.995197 6.788718 31 C 10.029751 10.332838 10.260015 10.452303 10.416201 32 H 5.678990 6.343380 7.039254 6.656100 5.813237 33 H 5.513177 6.108116 5.996197 4.905790 3.913867 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478787 4.393325 4.393464 3.716287 2.719981 37 H 5.619808 6.447350 7.277644 7.658506 7.171682 38 H 7.203205 7.825964 8.373811 8.754000 8.435847 39 H 9.221505 9.674613 9.978335 10.340754 10.172231 40 H 8.333594 8.617153 8.309195 8.278361 8.238835 41 H 5.998285 6.449376 6.271878 6.162890 5.940931 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914476 33 H 5.013462 6.460473 8.788296 8.611404 9.788187 34 H 2.957257 3.082342 4.330640 4.711495 6.048844 35 H 4.911957 5.352005 6.820724 6.401348 7.109053 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477271 6.206924 7.349716 43 H 3.055405 4.069636 6.033440 6.079953 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647950 12.780759 11.405860 33 H 11.075546 12.195843 12.177297 11.026029 9.778401 34 H 6.957554 8.235211 8.702317 8.003035 6.681365 35 H 8.179930 9.038528 8.958989 7.997385 7.017617 36 H 6.266681 7.325066 7.300058 6.200680 4.911996 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736903 9.744166 8.637508 7.372441 43 H 8.475206 9.679299 9.902800 8.966640 7.654551 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093415 5.613456 6.080089 0.000000 35 H 10.079089 8.068075 6.990110 4.187498 0.000000 36 H 8.614025 6.907120 4.888419 3.966268 5.163310 37 H 6.629583 9.734658 9.760878 5.038967 7.636610 38 H 4.579474 11.774137 11.296482 6.834173 8.512022 39 H 2.673054 14.055449 13.177917 9.004517 9.926997 40 H 2.673625 13.260589 11.199749 8.624855 8.188753 41 H 4.594424 10.786816 8.888494 6.298066 6.382646 42 H 11.046239 5.198020 2.576386 4.787132 6.238434 43 H 11.257244 4.795943 3.547659 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630411 2.244214 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093077 4.788843 4.289260 4.949275 2.476240 42 H 2.497860 7.479697 8.880024 10.713764 8.884008 43 H 3.190407 6.906008 8.539496 10.563575 9.380949 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999204 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135653508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000006 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2319 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2229 2137. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001060 0.000000181 -0.000000457 2 9 0.000000638 0.000001998 -0.000000419 3 9 0.000001390 -0.000000209 0.000000602 4 8 -0.000000574 -0.000000042 -0.000000101 5 1 -0.000000492 -0.000000049 -0.000000236 6 7 0.000000741 -0.000000412 0.000000453 7 7 -0.000000013 -0.000000300 0.000000077 8 7 0.000000383 -0.000000625 0.000000401 9 7 -0.000000243 -0.000000212 -0.000000081 10 7 -0.000000457 -0.000000349 -0.000000182 11 6 0.000000250 -0.000000113 0.000000117 12 6 0.000000829 -0.000000670 0.000000491 13 6 0.000000171 -0.000000832 0.000000335 14 6 0.000000063 -0.000000236 0.000000104 15 6 0.000000507 0.000000193 0.000000132 16 6 0.000000327 0.000000901 -0.000000187 17 6 0.000000683 0.000001451 -0.000000207 18 6 0.000001347 0.000001235 0.000000106 19 6 0.000001526 0.000000734 0.000000353 20 6 0.000001167 0.000000231 0.000000393 21 6 0.000000080 -0.000000286 0.000000102 22 6 -0.000000320 -0.000000118 -0.000000101 23 6 -0.000001231 0.000000117 -0.000000501 24 6 -0.000000728 -0.000000052 -0.000000257 25 6 -0.000000697 -0.000000105 -0.000000221 26 6 -0.000001170 0.000000054 -0.000000430 27 6 -0.000001107 -0.000000011 -0.000000460 28 6 -0.000000578 -0.000000189 -0.000000139 29 6 -0.000000097 -0.000000380 0.000000073 30 6 -0.000000146 -0.000000264 0.000000065 31 6 -0.000000540 -0.000000220 -0.000000040 32 1 0.000000029 0.000000084 -0.000000015 33 1 0.000001246 -0.000000871 0.000000774 34 1 -0.000000174 0.000000936 -0.000000375 35 1 0.000001612 0.000001604 0.000000053 36 1 0.000000391 -0.000000618 0.000000357 37 1 -0.000001640 0.000000275 -0.000000718 38 1 -0.000001591 0.000000194 -0.000000678 39 1 -0.000001492 0.000000106 -0.000000608 40 1 0.000000324 -0.000000503 0.000000296 41 1 0.000000228 -0.000000411 0.000000224 42 1 0.000000612 -0.000001021 0.000000569 43 1 -0.000000193 -0.000001195 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000018 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 95 DE= -1.55D-11 DEPred=-2.19D-11 R= 7.05D-01 Trust test= 7.05D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00218 0.00263 0.00374 0.00937 Eigenvalues --- 0.01227 0.01446 0.01556 0.01639 0.01828 Eigenvalues --- 0.01881 0.01975 0.02003 0.02046 0.02119 Eigenvalues --- 0.02139 0.02165 0.02174 0.02187 0.02215 Eigenvalues --- 0.02231 0.02240 0.02261 0.02334 0.02441 Eigenvalues --- 0.02482 0.02555 0.02594 0.02642 0.02850 Eigenvalues --- 0.03176 0.03843 0.04298 0.05277 0.05670 Eigenvalues --- 0.05724 0.05884 0.06613 0.06715 0.07514 Eigenvalues --- 0.08024 0.08405 0.09219 0.10170 0.12487 Eigenvalues --- 0.13130 0.14412 0.15544 0.15794 0.15882 Eigenvalues --- 0.15959 0.15998 0.16002 0.16018 0.16099 Eigenvalues --- 0.16417 0.17454 0.19275 0.20463 0.21178 Eigenvalues --- 0.21998 0.22363 0.22869 0.22985 0.23987 Eigenvalues --- 0.24073 0.24301 0.24437 0.24713 0.24994 Eigenvalues --- 0.25370 0.25853 0.26388 0.27056 0.28490 Eigenvalues --- 0.29201 0.29877 0.30986 0.31841 0.32289 Eigenvalues --- 0.33198 0.34263 0.34433 0.34971 0.35135 Eigenvalues --- 0.35231 0.35315 0.35375 0.35423 0.35474 Eigenvalues --- 0.35516 0.35637 0.35755 0.35782 0.35897 Eigenvalues --- 0.36006 0.36261 0.36866 0.40430 0.42387 Eigenvalues --- 0.42764 0.43491 0.43604 0.46036 0.46349 Eigenvalues --- 0.46937 0.47951 0.48389 0.49119 0.49677 Eigenvalues --- 0.51513 0.51734 0.52001 0.52931 0.53369 Eigenvalues --- 0.54380 0.56312 0.56817 0.58976 0.60571 Eigenvalues --- 0.64909 0.67663 1.31268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.60603991D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03778182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 -0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D20 -0.87344 -0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00000 -0.00000 -3.02865 D22 1.18403 -0.00000 0.00000 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-0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 0.00000 0.00000 -0.10104 D76 3.01426 0.00000 0.00000 0.00000 0.00000 3.01426 D77 1.23576 -0.00000 0.00000 0.00000 0.00000 1.23576 D78 -1.93212 0.00000 0.00000 0.00000 0.00000 -1.93212 D79 -2.69642 -0.00000 0.00000 0.00000 0.00000 -2.69642 D80 0.41888 -0.00000 0.00000 0.00000 0.00000 0.41888 D81 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13149 -0.00000 0.00000 -0.00003 -0.00003 -3.13153 D86 0.01012 -0.00000 0.00000 -0.00003 -0.00003 0.01009 D87 0.01006 -0.00000 0.00000 -0.00003 -0.00003 0.01002 D88 -3.13151 -0.00000 0.00000 -0.00003 -0.00003 -3.13155 D89 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.549302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714834 5.283726 7.309064 2 9 0 -1.130379 7.886297 3.768933 3 9 0 3.826252 9.716513 3.933256 4 8 0 3.137652 5.680850 4.877204 5 1 0 3.380828 5.430048 3.960013 6 7 0 5.335956 7.391613 0.973723 7 7 0 4.510259 5.992802 2.527547 8 7 0 5.002903 7.110394 3.114384 9 7 0 2.012576 7.549084 8.470225 10 7 0 -0.431810 9.366589 15.445791 11 6 0 4.730247 6.212086 1.245471 12 6 0 5.485297 7.930082 2.170494 13 6 0 4.930811 7.266228 4.557772 14 6 0 3.525324 6.992677 5.056351 15 6 0 2.377720 8.046680 4.914706 16 6 0 1.039999 7.523718 4.556918 17 6 0 0.084621 8.353346 4.103962 18 6 0 0.277533 9.784780 4.203516 19 6 0 1.553411 10.216483 4.185620 20 6 0 2.587012 9.398804 4.376356 21 6 0 3.030347 7.621057 6.288092 22 6 0 2.280745 6.932598 7.358753 23 6 0 1.075184 5.487424 8.887489 24 6 0 1.326180 6.745623 9.353969 25 6 0 0.940860 7.293137 10.667806 26 6 0 0.253363 6.519229 11.609348 27 6 0 -0.101847 7.047238 12.837608 28 6 0 0.228714 8.370370 13.146676 29 6 0 0.915506 9.153471 12.215203 30 6 0 1.265666 8.614950 10.988950 31 6 0 -0.136866 8.921816 14.418774 32 1 0 4.443838 5.496622 0.488049 33 1 0 5.924459 8.890477 2.396120 34 1 0 0.834946 6.468734 4.676342 35 1 0 -0.580588 10.403732 4.459099 36 1 0 3.635167 8.426716 6.690381 37 1 0 0.561162 4.674032 9.376903 38 1 0 -0.009959 5.491698 11.387312 39 1 0 -0.634234 6.439767 13.560129 40 1 0 1.171489 10.178988 12.455106 41 1 0 1.797511 9.215124 10.261745 42 1 0 5.269815 8.266262 4.808497 43 1 0 5.592497 6.534132 5.027345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743406 5.140103 4.309629 0.981466 0.000000 6 N 7.595542 7.061969 4.055022 4.795457 4.072860 7 N 5.583914 6.078088 4.038552 2.739024 1.908996 8 N 5.634133 6.216720 2.974376 2.937736 2.483904 9 N 2.562965 5.665158 5.345209 4.203081 5.167634 10 N 9.353297 11.791024 12.279739 11.748224 12.726180 11 C 6.835330 6.596801 4.508037 4.001007 3.130696 12 C 6.901050 6.806181 3.008504 4.230456 3.725767 13 C 4.673588 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960478 16 C 3.612101 2.337290 3.600070 2.810497 3.196753 17 C 4.727879 1.344100 3.985871 4.130512 4.408103 18 C 5.654180 2.403189 3.559650 5.047413 5.352889 19 C 5.840723 3.578564 2.340826 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908479 3.875471 23 C 1.715246 6.067842 7.070925 4.513710 5.440524 24 C 2.543586 6.207128 6.667884 4.945361 5.920057 25 C 3.989726 7.227469 7.717021 6.399722 7.376926 26 C 4.706889 8.078101 9.050445 7.371823 8.335447 27 C 6.080716 9.165302 10.091703 8.702264 9.672436 28 C 6.768577 9.488073 9.982059 9.169494 10.147714 29 C 6.299528 8.782416 8.796596 8.416844 9.385620 30 C 4.984011 7.642029 7.586360 7.033258 8.001467 31 C 8.198321 10.746091 11.237613 10.595655 11.573777 32 H 7.349764 6.895407 5.482548 4.583093 3.631660 33 H 7.407200 7.256978 2.729028 4.921765 4.570601 34 H 3.018223 2.587543 4.477516 2.442040 2.841392 35 H 6.293308 2.667598 4.490993 6.025424 6.378044 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680515 8.106832 5.281977 6.153436 38 H 4.432862 8.064064 9.387680 7.233584 8.164926 39 H 6.777194 9.909900 11.104489 9.497171 10.454783 40 H 7.123241 9.273867 8.937761 9.029044 9.979991 41 H 4.917423 7.245339 6.664605 6.578781 7.519676 42 H 5.271266 6.495194 2.225566 3.351894 3.511739 43 H 4.669692 6.972016 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703770 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971078 3.803244 3.318039 3.608691 10.979042 16 C 5.595712 4.301715 4.237494 4.032433 11.141361 17 C 6.188687 5.257710 5.168529 4.840258 11.398703 18 C 6.461150 5.924857 5.537840 5.119914 11.272391 19 C 5.709975 5.415868 4.763857 5.067908 11.465377 20 C 4.812840 4.326410 3.558922 4.528930 11.473740 21 C 5.797500 4.356955 3.771496 2.408888 9.944690 22 C 7.093210 5.403194 5.045437 1.298976 8.870312 23 C 9.187372 7.245965 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043774 9.750488 3.742930 4.826511 27 C 13.055270 11.343752 10.981965 4.878183 3.505835 28 C 13.237171 11.694031 11.181562 5.072068 2.591268 29 C 12.207186 10.805682 10.183609 4.219299 3.506762 30 C 10.879733 9.433896 8.845305 2.835123 4.828024 31 C 14.596668 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348259 14.523180 34 H 5.900863 4.283895 4.497033 4.116735 11.224226 35 H 7.498413 7.007419 6.620401 5.564409 11.036539 36 H 6.053454 4.900909 4.048600 2.563373 9.699529 37 H 10.039788 8.015498 8.055065 3.345831 7.735469 38 H 11.858808 9.958861 9.807666 4.102790 5.627077 39 H 13.963051 12.181274 11.888677 5.843227 3.487547 40 H 12.527346 11.279537 10.552018 4.848000 3.489235 41 H 10.105105 8.806826 8.111055 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119046 43 H 4.151258 2.777277 2.083056 5.069455 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147449 2.693470 1.564603 0.000000 16 C 5.128742 5.061702 3.899323 2.590035 1.480201 17 C 5.859847 5.751935 4.987316 3.820589 2.451459 18 C 6.429684 5.890152 5.302980 4.367072 2.817369 19 C 5.896775 4.974745 4.499925 3.878084 2.432919 20 C 4.954904 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901978 24 C 8.810225 8.384718 6.022283 4.833920 4.744000 25 C 10.213155 9.657221 7.297461 6.185318 5.977505 26 C 11.293661 10.883731 8.494777 7.339731 7.187784 27 C 12.586670 12.074059 9.691815 8.585296 8.361789 28 C 12.905839 12.177935 9.853838 8.844153 8.514009 29 C 11.980777 11.102966 8.849893 7.920186 7.527305 30 C 10.616613 9.799974 7.524120 6.552370 6.201294 31 C 14.302705 13.513424 11.209892 10.236610 9.869971 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079875 2.880671 4.053927 4.431098 34 H 5.197126 5.480929 4.174465 2.767138 2.219657 35 H 7.490145 6.939137 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751989 2.176829 2.208760 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004240 8.614103 7.404879 7.356873 39 H 13.434295 13.015125 10.615798 9.482714 9.295019 40 H 12.411969 11.377159 9.218706 8.392538 7.928390 41 H 9.945471 8.984400 6.793458 5.917832 5.503884 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652118 2.647955 22 C 3.120761 4.175541 4.701417 4.624033 3.882095 23 C 4.785558 5.663642 6.406490 6.685825 6.159126 24 C 4.868164 5.629281 6.071516 6.229793 5.779766 25 C 6.116040 6.703823 6.959550 7.137220 6.835642 26 C 7.166907 7.728083 8.093871 8.394733 8.127364 27 C 8.372614 8.832738 9.065628 9.361671 9.184368 28 C 8.669426 9.043878 9.054450 9.244646 9.139900 29 C 7.830767 8.192850 8.061804 8.124722 8.018830 30 C 6.527844 6.990448 6.956079 6.995213 6.788725 31 C 10.029750 10.332839 10.260017 10.452303 10.416199 32 H 5.678991 6.343380 7.039253 6.656101 5.813240 33 H 5.513168 6.108104 5.996184 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393466 3.716288 2.719981 37 H 5.619809 6.447352 7.277646 7.658507 7.171681 38 H 7.203179 7.825929 8.373777 8.753975 8.435831 39 H 9.221486 9.674586 9.978308 10.340734 10.172217 40 H 8.333613 8.617183 8.309229 8.278385 8.238846 41 H 5.998310 6.449415 6.271921 6.162922 5.940948 42 H 4.301861 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013458 6.460470 8.788294 8.611401 9.788184 34 H 2.957257 3.082342 4.330639 4.711493 6.048842 35 H 4.911960 5.352008 6.820725 6.401350 7.109054 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477271 6.206925 7.349717 43 H 3.055405 4.069636 6.033442 6.079955 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250633 13.647950 12.780759 11.405861 33 H 11.075546 12.195842 12.177294 11.026022 9.778394 34 H 6.957539 8.235199 8.702315 8.003044 6.681375 35 H 8.179908 9.038510 8.958992 7.997412 7.017646 36 H 6.266685 7.325069 7.300058 6.200676 4.911992 37 H 2.912611 4.248313 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629513 9.736909 9.744166 8.637502 7.372435 43 H 8.475218 9.679309 9.902801 8.966631 7.654541 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093414 5.613457 6.080081 0.000000 35 H 10.079092 8.068074 6.990097 4.187498 0.000000 36 H 8.614025 6.907121 4.888416 3.966267 5.163313 37 H 6.629584 9.734657 9.760876 5.038967 7.636613 38 H 4.579474 11.774135 11.296484 6.834148 8.511982 39 H 2.673054 14.055447 13.177918 9.004498 9.926965 40 H 2.673625 13.260590 11.199740 8.624871 8.188798 41 H 4.594424 10.786818 8.888485 6.298088 6.382700 42 H 11.046239 5.198020 2.576386 4.787132 6.238435 43 H 11.257245 4.795942 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244215 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509395 6.336590 4.950424 4.296916 0.000000 41 H 4.093069 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479697 8.880036 10.713773 8.883998 43 H 3.190407 6.906008 8.539517 10.563591 9.380933 41 42 43 41 H 0.000000 42 H 6.534153 0.000000 43 H 6.999184 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136058256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000025 -0.000018 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2102 1818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3276 1783. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001096 0.000000148 -0.000000445 2 9 0.000000758 0.000002035 -0.000000394 3 9 0.000001211 -0.000000282 0.000000659 4 8 -0.000000577 -0.000000092 -0.000000089 5 1 -0.000000510 -0.000000029 -0.000000224 6 7 0.000000811 -0.000000375 0.000000476 7 7 -0.000000075 -0.000000279 0.000000058 8 7 0.000000348 -0.000000665 0.000000244 9 7 -0.000000256 -0.000000163 0.000000059 10 7 -0.000000441 -0.000000357 -0.000000215 11 6 0.000000216 -0.000000184 0.000000180 12 6 0.000000867 -0.000000590 0.000000571 13 6 0.000000227 -0.000000807 0.000000383 14 6 0.000000063 -0.000000334 0.000000068 15 6 0.000000634 0.000000318 0.000000148 16 6 0.000000233 0.000000842 -0.000000222 17 6 0.000000481 0.000001431 -0.000000246 18 6 0.000001395 0.000001264 0.000000054 19 6 0.000001597 0.000000561 0.000000445 20 6 0.000001303 0.000000452 0.000000235 21 6 0.000000137 -0.000000240 0.000000133 22 6 -0.000000379 -0.000000174 -0.000000128 23 6 -0.000001233 0.000000174 -0.000000466 24 6 -0.000000743 -0.000000123 -0.000000297 25 6 -0.000000695 -0.000000128 -0.000000225 26 6 -0.000001134 0.000000053 -0.000000471 27 6 -0.000001103 -0.000000222 -0.000000523 28 6 -0.000000534 -0.000000238 -0.000000274 29 6 -0.000000037 -0.000000281 -0.000000096 30 6 -0.000000161 -0.000000276 0.000000025 31 6 -0.000000642 -0.000000089 0.000000294 32 1 0.000000024 0.000000083 -0.000000031 33 1 0.000001246 -0.000000910 0.000000750 34 1 -0.000000165 0.000000880 -0.000000373 35 1 0.000001577 0.000001632 0.000000082 36 1 0.000000407 -0.000000602 0.000000366 37 1 -0.000001624 0.000000308 -0.000000739 38 1 -0.000001539 0.000000194 -0.000000648 39 1 -0.000001463 0.000000083 -0.000000555 40 1 0.000000282 -0.000000449 0.000000299 41 1 0.000000173 -0.000000390 0.000000229 42 1 0.000000617 -0.000001006 0.000000571 43 1 -0.000000203 -0.000001172 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000062 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 96 DE= -3.00D-11 DEPred=-3.55D-12 R= 8.46D+00 Trust test= 8.46D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00054 0.00212 0.00254 0.00376 0.00926 Eigenvalues --- 0.01214 0.01471 0.01570 0.01639 0.01829 Eigenvalues --- 0.01886 0.01978 0.01995 0.02045 0.02118 Eigenvalues --- 0.02131 0.02162 0.02173 0.02187 0.02213 Eigenvalues --- 0.02232 0.02240 0.02257 0.02324 0.02440 Eigenvalues --- 0.02489 0.02558 0.02597 0.02644 0.02838 Eigenvalues --- 0.03233 0.03853 0.04680 0.05274 0.05668 Eigenvalues --- 0.05745 0.05882 0.06639 0.06718 0.07514 Eigenvalues --- 0.08059 0.08501 0.09201 0.10276 0.12678 Eigenvalues --- 0.13164 0.14413 0.15582 0.15847 0.15919 Eigenvalues --- 0.15960 0.15999 0.16001 0.16019 0.16110 Eigenvalues --- 0.16469 0.17560 0.19329 0.20499 0.21186 Eigenvalues --- 0.22034 0.22501 0.22899 0.22976 0.24001 Eigenvalues --- 0.24082 0.24308 0.24453 0.24731 0.24995 Eigenvalues --- 0.25416 0.25858 0.26321 0.27630 0.28678 Eigenvalues --- 0.29262 0.29841 0.30944 0.32061 0.32318 Eigenvalues --- 0.33219 0.34261 0.34447 0.34991 0.35142 Eigenvalues --- 0.35297 0.35345 0.35375 0.35469 0.35491 Eigenvalues --- 0.35521 0.35636 0.35774 0.35849 0.35937 Eigenvalues --- 0.36013 0.36267 0.36849 0.40356 0.42278 Eigenvalues --- 0.42763 0.43433 0.44575 0.46047 0.46615 Eigenvalues --- 0.46939 0.47968 0.48529 0.49553 0.50348 Eigenvalues --- 0.51424 0.51898 0.52154 0.52959 0.53947 Eigenvalues --- 0.55398 0.56277 0.57564 0.58971 0.60817 Eigenvalues --- 0.64913 0.67651 1.32427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.56495944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15614 0.84386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28069 -0.00000 -0.00000 0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 0.00000 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A59 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 -0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 0.00000 -0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10872 0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00000 -0.00000 3.13887 D5 -0.81197 -0.00000 -0.00000 0.00000 -0.00000 -0.81198 D6 1.73867 -0.00000 -0.00000 0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 -0.00000 0.00000 -0.00000 2.95992 D8 -0.00834 -0.00000 0.00000 -0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 -0.00000 0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 -0.00000 0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 -0.00000 -0.00000 -0.00000 -0.10104 D76 3.01426 0.00000 -0.00000 -0.00000 -0.00000 3.01426 D77 1.23576 0.00000 -0.00000 -0.00000 -0.00000 1.23576 D78 -1.93212 0.00000 -0.00000 0.00000 -0.00000 -1.93212 D79 -2.69642 0.00000 -0.00000 -0.00000 -0.00000 -2.69642 D80 0.41888 0.00000 -0.00000 -0.00000 -0.00000 0.41888 D81 0.00601 -0.00000 0.00000 -0.00000 0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D85 -3.13153 0.00000 0.00003 -0.00000 0.00003 -3.13150 D86 0.01009 0.00000 0.00003 0.00000 0.00003 0.01012 D87 0.01002 0.00000 0.00003 0.00000 0.00003 0.01005 D88 -3.13155 0.00000 0.00003 0.00000 0.00003 -3.13152 D89 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.242873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714825 5.283728 7.309061 2 9 0 -1.130377 7.886312 3.768930 3 9 0 3.826261 9.716511 3.933259 4 8 0 3.137646 5.680850 4.877202 5 1 0 3.380821 5.430047 3.960011 6 7 0 5.335958 7.391609 0.973724 7 7 0 4.510254 5.992800 2.527546 8 7 0 5.002903 7.110388 3.114385 9 7 0 2.012576 7.549082 8.470225 10 7 0 -0.431811 9.366588 15.445791 11 6 0 4.730244 6.212085 1.245470 12 6 0 5.485301 7.930076 2.170496 13 6 0 4.930810 7.266221 4.557773 14 6 0 3.525323 6.992675 5.056351 15 6 0 2.377722 8.046682 4.914706 16 6 0 1.040000 7.523725 4.556917 17 6 0 0.084625 8.353357 4.103961 18 6 0 0.277541 9.784790 4.203516 19 6 0 1.553421 10.216488 4.185623 20 6 0 2.587019 9.398806 4.376358 21 6 0 3.030346 7.621055 6.288092 22 6 0 2.280742 6.932598 7.358752 23 6 0 1.075176 5.487426 8.887486 24 6 0 1.326178 6.745623 9.353968 25 6 0 0.940859 7.293136 10.667806 26 6 0 0.253389 6.519219 11.609360 27 6 0 -0.101821 7.047228 12.837620 28 6 0 0.228713 8.370369 13.146676 29 6 0 0.915478 9.153480 12.215191 30 6 0 1.265639 8.614958 10.988939 31 6 0 -0.136867 8.921815 14.418775 32 1 0 4.443832 5.496623 0.488048 33 1 0 5.924466 8.890469 2.396123 34 1 0 0.834943 6.468742 4.676339 35 1 0 -0.580578 10.403745 4.459100 36 1 0 3.635169 8.426712 6.690382 37 1 0 0.561150 4.674035 9.376899 38 1 0 -0.009910 5.491679 11.387334 39 1 0 -0.634186 6.439749 13.560150 40 1 0 1.171441 10.179004 12.455085 41 1 0 1.797464 9.215139 10.261725 42 1 0 5.269818 8.266254 4.808499 43 1 0 5.592493 6.534123 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743406 5.140102 4.309629 0.981466 0.000000 6 N 7.595542 7.061968 4.055021 4.795458 4.072861 7 N 5.583914 6.078087 4.038551 2.739024 1.908997 8 N 5.634133 6.216720 2.974376 2.937736 2.483905 9 N 2.562965 5.665160 5.345209 4.203081 5.167633 10 N 9.353297 11.791025 12.279740 11.748223 12.726180 11 C 6.835330 6.596800 4.508037 4.001007 3.130696 12 C 6.901050 6.806181 3.008504 4.230456 3.725768 13 C 4.673588 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196753 17 C 4.727879 1.344100 3.985871 4.130512 4.408102 18 C 5.654180 2.403188 3.559650 5.047413 5.352889 19 C 5.840723 3.578564 2.340826 4.853871 5.128382 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676837 2.908479 3.875471 23 C 1.715246 6.067844 7.070926 4.513709 5.440524 24 C 2.543586 6.207131 6.667884 4.945360 5.920056 25 C 3.989726 7.227473 7.717021 6.399721 7.376925 26 C 4.706889 8.078124 9.050448 7.371821 8.335446 27 C 6.080715 9.165321 10.091707 8.702263 9.672435 28 C 6.768577 9.488074 9.982060 9.169493 10.147714 29 C 6.299528 8.782400 8.796594 8.416844 9.385620 30 C 4.984011 7.642012 7.586358 7.033258 8.001467 31 C 8.198321 10.746093 11.237614 10.595654 11.573777 32 H 7.349764 6.895405 5.482547 4.583093 3.631660 33 H 7.407200 7.256979 2.729028 4.921766 4.570602 34 H 3.018223 2.587543 4.477516 2.442040 2.841391 35 H 6.293308 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680516 8.106832 5.281976 6.153435 38 H 4.432862 8.064105 9.387686 7.233582 8.164923 39 H 6.777194 9.909931 11.104494 9.497169 10.454781 40 H 7.123241 9.273839 8.937757 9.029045 9.979991 41 H 4.917423 7.245303 6.664599 6.578782 7.519677 42 H 5.271266 6.495195 2.225567 3.351894 3.511740 43 H 4.669692 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703771 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971078 3.803243 3.318038 3.608692 10.979043 16 C 5.595711 4.301714 4.237494 4.032434 11.141362 17 C 6.188686 5.257709 5.168529 4.840260 11.398704 18 C 6.461149 5.924856 5.537840 5.119915 11.272391 19 C 5.709975 5.415868 4.763857 5.067908 11.465377 20 C 4.812839 4.326409 3.558922 4.528931 11.473740 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043772 9.750485 3.742930 4.826511 27 C 13.055269 11.343751 10.981962 4.878183 3.505835 28 C 13.237171 11.694031 11.181562 5.072068 2.591268 29 C 12.207187 10.805683 10.183612 4.219299 3.506762 30 C 10.879734 9.433897 8.845308 2.835123 4.828024 31 C 14.596668 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348260 14.523181 34 H 5.900862 4.283894 4.497033 4.116737 11.224227 35 H 7.498413 7.007418 6.620401 5.564411 11.036540 36 H 6.053454 4.900909 4.048600 2.563373 9.699529 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958858 9.807660 4.102789 5.627077 39 H 13.963050 12.181272 11.888673 5.843227 3.487547 40 H 12.527347 11.279539 10.552023 4.848000 3.489235 41 H 10.105106 8.806829 8.111060 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119046 43 H 4.151258 2.777278 2.083056 5.069455 12.363620 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128741 5.061702 3.899323 2.590035 1.480202 17 C 5.859846 5.751935 4.987316 3.820589 2.451459 18 C 6.429683 5.890153 5.302980 4.367072 2.817369 19 C 5.896774 4.974746 4.499926 3.878084 2.432919 20 C 4.954903 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384718 6.022282 4.833920 4.744001 25 C 10.213155 9.657221 7.297461 6.185318 5.977506 26 C 11.293661 10.883729 8.494772 7.339730 7.187790 27 C 12.586670 12.074058 9.691811 8.585295 8.361795 28 C 12.905839 12.177935 9.853838 8.844153 8.514009 29 C 11.980777 11.102968 8.849897 7.920187 7.527300 30 C 10.616613 9.799976 7.524125 6.552371 6.201288 31 C 14.302705 13.513424 11.209892 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431098 34 H 5.197125 5.480928 4.174465 2.767139 2.219658 35 H 7.490144 6.939137 6.342649 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004236 8.614094 7.404877 7.356884 39 H 13.434295 13.015122 10.615791 9.482712 9.295027 40 H 12.411970 11.377163 9.218714 8.392539 7.928382 41 H 9.945471 8.984404 6.793468 5.917834 5.503873 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882095 23 C 4.785560 5.663644 6.406491 6.685826 6.159127 24 C 4.868166 5.629284 6.071518 6.229795 5.779767 25 C 6.116042 6.703825 6.959553 7.137221 6.835643 26 C 7.166920 7.728102 8.093890 8.394746 8.127372 27 C 8.372625 8.832753 9.065644 9.361682 9.184375 28 C 8.669427 9.043880 9.054451 9.244647 9.139900 29 C 7.830758 8.192837 8.061790 8.124711 8.018824 30 C 6.527834 6.990433 6.956062 6.995201 6.788718 31 C 10.029751 10.332840 10.260018 10.452304 10.416199 32 H 5.678989 6.343378 7.039252 6.656100 5.813239 33 H 5.513169 6.108105 5.996186 4.905779 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619809 6.447353 7.277646 7.658507 7.171681 38 H 7.203202 7.825961 8.373808 8.753997 8.435844 39 H 9.221503 9.674611 9.978334 10.340752 10.172228 40 H 8.333597 8.617159 8.309203 8.278365 8.238835 41 H 5.998289 6.449384 6.271887 6.162896 5.940933 42 H 4.301861 5.233564 5.253074 4.242994 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013458 6.460470 8.788294 8.611401 9.788184 34 H 2.957257 3.082342 4.330641 4.711495 6.048844 35 H 4.911960 5.352008 6.820727 6.401352 7.109057 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206924 7.349716 43 H 3.055405 4.069636 6.033441 6.079954 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647950 12.780758 11.405860 33 H 11.075544 12.195840 12.177295 11.026025 9.778397 34 H 6.957552 8.235209 8.702317 8.003037 6.681367 35 H 8.179931 9.038529 8.958993 7.997394 7.017626 36 H 6.266682 7.325066 7.300058 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629507 9.736905 9.744167 8.637507 7.372441 43 H 8.475208 9.679301 9.902801 8.966639 7.654550 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093415 5.613456 6.080082 0.000000 35 H 10.079093 8.068073 6.990098 4.187498 0.000000 36 H 8.614025 6.907120 4.888416 3.966268 5.163313 37 H 6.629583 9.734657 9.760876 5.038967 7.636613 38 H 4.579474 11.774136 11.296480 6.834170 8.512020 39 H 2.673054 14.055448 13.177915 9.004514 9.926996 40 H 2.673625 13.260589 11.199745 8.624857 8.188764 41 H 4.594424 10.786816 8.888490 6.298070 6.382659 42 H 11.046239 5.198020 2.576386 4.787132 6.238436 43 H 11.257245 4.795942 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509399 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880026 10.713766 8.884007 43 H 3.190408 6.906008 8.539500 10.563578 9.380947 41 42 43 41 H 0.000000 42 H 6.534164 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135968013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000022 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2567 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2480 2406. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001054 0.000000132 -0.000000458 2 9 0.000000571 0.000001963 -0.000000444 3 9 0.000001443 -0.000000201 0.000000584 4 8 -0.000000532 -0.000000078 -0.000000182 5 1 -0.000000517 -0.000000041 -0.000000186 6 7 0.000000784 -0.000000403 0.000000405 7 7 -0.000000044 -0.000000259 0.000000089 8 7 0.000000372 -0.000000636 0.000000345 9 7 -0.000000257 -0.000000213 -0.000000067 10 7 -0.000000476 -0.000000316 -0.000000110 11 6 0.000000230 -0.000000171 0.000000139 12 6 0.000000825 -0.000000651 0.000000571 13 6 0.000000185 -0.000000819 0.000000334 14 6 0.000000004 -0.000000233 0.000000141 15 6 0.000000476 0.000000163 0.000000120 16 6 0.000000309 0.000000917 -0.000000197 17 6 0.000000828 0.000001391 -0.000000148 18 6 0.000001381 0.000001287 0.000000098 19 6 0.000001478 0.000000766 0.000000343 20 6 0.000001113 0.000000188 0.000000403 21 6 0.000000101 -0.000000280 0.000000104 22 6 -0.000000352 -0.000000110 -0.000000076 23 6 -0.000001214 0.000000137 -0.000000518 24 6 -0.000000724 -0.000000016 -0.000000256 25 6 -0.000000682 -0.000000094 -0.000000228 26 6 -0.000001160 0.000000049 -0.000000482 27 6 -0.000001123 -0.000000010 -0.000000419 28 6 -0.000000576 -0.000000216 -0.000000164 29 6 -0.000000087 -0.000000338 0.000000077 30 6 -0.000000146 -0.000000317 0.000000035 31 6 -0.000000533 -0.000000237 -0.000000066 32 1 0.000000029 0.000000086 -0.000000017 33 1 0.000001246 -0.000000880 0.000000778 34 1 -0.000000158 0.000000980 -0.000000387 35 1 0.000001610 0.000001608 0.000000070 36 1 0.000000394 -0.000000615 0.000000360 37 1 -0.000001644 0.000000274 -0.000000720 38 1 -0.000001588 0.000000193 -0.000000679 39 1 -0.000001493 0.000000106 -0.000000608 40 1 0.000000324 -0.000000503 0.000000297 41 1 0.000000227 -0.000000409 0.000000225 42 1 0.000000613 -0.000001009 0.000000575 43 1 -0.000000186 -0.000001184 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000014 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 97 DE= 2.14D-11 DEPred=-2.24D-11 R=-9.53D-01 Trust test=-9.53D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00208 0.00318 0.00341 0.00914 Eigenvalues --- 0.01223 0.01453 0.01546 0.01634 0.01828 Eigenvalues --- 0.01879 0.01980 0.01997 0.02049 0.02119 Eigenvalues --- 0.02137 0.02170 0.02175 0.02187 0.02215 Eigenvalues --- 0.02231 0.02239 0.02260 0.02330 0.02441 Eigenvalues --- 0.02485 0.02556 0.02602 0.02638 0.02871 Eigenvalues --- 0.03205 0.03901 0.04299 0.05250 0.05687 Eigenvalues --- 0.05721 0.05883 0.06671 0.06719 0.07510 Eigenvalues --- 0.07993 0.08389 0.09227 0.10304 0.12403 Eigenvalues --- 0.13004 0.14451 0.15473 0.15803 0.15877 Eigenvalues --- 0.15958 0.15996 0.16001 0.16019 0.16089 Eigenvalues --- 0.16394 0.17541 0.19224 0.20488 0.21195 Eigenvalues --- 0.21984 0.22403 0.22872 0.22960 0.23955 Eigenvalues --- 0.24073 0.24284 0.24345 0.24677 0.24995 Eigenvalues --- 0.25367 0.25844 0.26283 0.26912 0.28431 Eigenvalues --- 0.29044 0.29858 0.30677 0.31911 0.32266 Eigenvalues --- 0.33222 0.34241 0.34376 0.34959 0.35144 Eigenvalues --- 0.35245 0.35309 0.35379 0.35419 0.35472 Eigenvalues --- 0.35518 0.35628 0.35773 0.35788 0.35926 Eigenvalues --- 0.36008 0.36275 0.36891 0.40373 0.42206 Eigenvalues --- 0.42764 0.42963 0.44317 0.46049 0.46352 Eigenvalues --- 0.46933 0.47919 0.48358 0.48923 0.49704 Eigenvalues --- 0.51428 0.51584 0.51918 0.52966 0.53370 Eigenvalues --- 0.54346 0.56344 0.57071 0.58962 0.60631 Eigenvalues --- 0.64970 0.67689 1.31028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.39567819D-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: 0.81966 0.18034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 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1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 -0.00000 0.00000 -0.81198 D6 1.73867 0.00000 0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 0.00000 -0.00000 -0.00000 2.95992 D8 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 -0.00000 0.00000 0.00000 3.13295 D18 -3.13008 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-0.00000 0.00126 D91 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.836923D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714831 5.283726 7.309063 2 9 0 -1.130377 7.886312 3.768935 3 9 0 3.826260 9.716511 3.933259 4 8 0 3.137647 5.680850 4.877202 5 1 0 3.380821 5.430047 3.960011 6 7 0 5.335955 7.391610 0.973722 7 7 0 4.510253 5.992801 2.527545 8 7 0 5.002903 7.110389 3.114383 9 7 0 2.012577 7.549082 8.470225 10 7 0 -0.431817 9.366590 15.445788 11 6 0 4.730242 6.212085 1.245469 12 6 0 5.485300 7.930076 2.170495 13 6 0 4.930811 7.266221 4.557772 14 6 0 3.525324 6.992674 5.056351 15 6 0 2.377723 8.046681 4.914707 16 6 0 1.040000 7.523725 4.556919 17 6 0 0.084625 8.353356 4.103964 18 6 0 0.277541 9.784790 4.203520 19 6 0 1.553421 10.216488 4.185625 20 6 0 2.587019 9.398806 4.376359 21 6 0 3.030349 7.621055 6.288093 22 6 0 2.280744 6.932597 7.358753 23 6 0 1.075181 5.487424 8.887488 24 6 0 1.326180 6.745622 9.353968 25 6 0 0.940860 7.293135 10.667806 26 6 0 0.253386 6.519220 11.609358 27 6 0 -0.101826 7.047229 12.837617 28 6 0 0.228711 8.370370 13.146675 29 6 0 0.915480 9.153479 12.215191 30 6 0 1.265642 8.614957 10.988940 31 6 0 -0.136871 8.921817 14.418772 32 1 0 4.443829 5.496624 0.488046 33 1 0 5.924465 8.890469 2.396121 34 1 0 0.834944 6.468741 4.676341 35 1 0 -0.580577 10.403744 4.459105 36 1 0 3.635171 8.426711 6.690382 37 1 0 0.561157 4.674033 9.376901 38 1 0 -0.009915 5.491681 11.387331 39 1 0 -0.634194 6.439751 13.560146 40 1 0 1.171444 10.179003 12.455086 41 1 0 1.797470 9.215137 10.261727 42 1 0 5.269819 8.266254 4.808497 43 1 0 5.592495 6.534123 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234613 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140102 4.309629 0.981466 0.000000 6 N 7.595542 7.061968 4.055022 4.795458 4.072861 7 N 5.583913 6.078087 4.038551 2.739024 1.908996 8 N 5.634133 6.216720 2.974377 2.937736 2.483905 9 N 2.562965 5.665157 5.345209 4.203081 5.167633 10 N 9.353297 11.791018 12.279739 11.748223 12.726180 11 C 6.835329 6.596800 4.508037 4.001007 3.130696 12 C 6.901050 6.806181 3.008504 4.230456 3.725768 13 C 4.673587 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715682 3.693951 2.418642 2.485166 2.960477 16 C 3.612103 2.337290 3.600070 2.810497 3.196753 17 C 4.727881 1.344100 3.985871 4.130512 4.408102 18 C 5.654182 2.403188 3.559650 5.047413 5.352889 19 C 5.840724 3.578564 2.340826 4.853871 5.128383 20 C 5.127899 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908479 3.875471 23 C 1.715246 6.067844 7.070926 4.513709 5.440523 24 C 2.543586 6.207128 6.667884 4.945360 5.920056 25 C 3.989726 7.227468 7.717021 6.399721 7.376925 26 C 4.706889 8.078117 9.050447 7.371821 8.335446 27 C 6.080715 9.165314 10.091705 8.702263 9.672435 28 C 6.768577 9.488068 9.982059 9.169493 10.147714 29 C 6.299528 8.782396 8.796593 8.416844 9.385620 30 C 4.984011 7.642009 7.586357 7.033258 8.001467 31 C 8.198321 10.746086 11.237613 10.595655 11.573777 32 H 7.349764 6.895405 5.482547 4.583093 3.631660 33 H 7.407200 7.256979 2.729029 4.921766 4.570602 34 H 3.018226 2.587543 4.477516 2.442040 2.841391 35 H 6.293310 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680517 8.106832 5.281976 6.153435 38 H 4.432862 8.064096 9.387684 7.233582 8.164923 39 H 6.777194 9.909922 11.104493 9.497169 10.454781 40 H 7.123241 9.273836 8.937756 9.029045 9.979991 41 H 4.917423 7.245303 6.664599 6.578782 7.519677 42 H 5.271266 6.495194 2.225567 3.351894 3.511740 43 H 4.669690 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236836 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317395 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971078 3.803243 3.318038 3.608690 10.979041 16 C 5.595711 4.301714 4.237493 4.032432 11.141358 17 C 6.188687 5.257709 5.168529 4.840257 11.398698 18 C 6.461150 5.924856 5.537841 5.119912 11.272385 19 C 5.709976 5.415867 4.763857 5.067906 11.465372 20 C 4.812839 4.326409 3.558923 4.528929 11.473738 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043772 9.750486 3.742930 4.826512 27 C 13.055269 11.343751 10.981963 4.878183 3.505835 28 C 13.237171 11.694031 11.181562 5.072068 2.591268 29 C 12.207187 10.805683 10.183612 4.219299 3.506762 30 C 10.879734 9.433897 8.845308 2.835123 4.828024 31 C 14.596668 13.098710 12.549413 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348260 14.523182 34 H 5.900862 4.283893 4.497033 4.116735 11.224223 35 H 7.498414 7.007418 6.620401 5.564407 11.036531 36 H 6.053454 4.900909 4.048600 2.563374 9.699530 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958858 9.807661 4.102789 5.627077 39 H 13.963050 12.181272 11.888674 5.843227 3.487547 40 H 12.527347 11.279539 10.552023 4.848000 3.489235 41 H 10.105106 8.806828 8.111060 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151258 2.777278 2.083056 5.069456 12.363623 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128741 5.061702 3.899323 2.590035 1.480202 17 C 5.859846 5.751935 4.987316 3.820589 2.451459 18 C 6.429683 5.890153 5.302980 4.367072 2.817369 19 C 5.896775 4.974746 4.499926 3.878084 2.432919 20 C 4.954903 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384719 6.022283 4.833920 4.744001 25 C 10.213154 9.657222 7.297462 6.185318 5.977504 26 C 11.293660 10.883730 8.494773 7.339730 7.187788 27 C 12.586669 12.074059 9.691812 8.585295 8.361793 28 C 12.905839 12.177936 9.853839 8.844153 8.514008 29 C 11.980777 11.102968 8.849898 7.920187 7.527299 30 C 10.616613 9.799977 7.524126 6.552371 6.201287 31 C 14.302705 13.513425 11.209894 10.236610 9.869970 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197125 5.480929 4.174465 2.767139 2.219658 35 H 7.490144 6.939138 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266449 9.315648 7.002665 5.729706 5.880973 38 H 11.218085 11.004237 8.614095 7.404877 7.356882 39 H 13.434295 13.015123 10.615793 9.482713 9.295025 40 H 12.411970 11.377163 9.218715 8.392539 7.928381 41 H 9.945471 8.984404 6.793468 5.917834 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120761 4.175541 4.701416 4.624032 3.882095 23 C 4.785560 5.663644 6.406491 6.685826 6.159127 24 C 4.868164 5.629281 6.071515 6.229793 5.779766 25 C 6.116040 6.703821 6.959549 7.137218 6.835641 26 C 7.166916 7.728096 8.093884 8.394742 8.127369 27 C 8.372621 8.832747 9.065637 9.361677 9.184372 28 C 8.669424 9.043874 9.054445 9.244643 9.139898 29 C 7.830756 8.192833 8.061786 8.124708 8.018823 30 C 6.527832 6.990431 6.956060 6.995199 6.788717 31 C 10.029748 10.332835 10.260011 10.452299 10.416197 32 H 5.678989 6.343378 7.039252 6.656100 5.813239 33 H 5.513169 6.108106 5.996187 4.905780 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619810 6.447354 7.277647 7.658508 7.171682 38 H 7.203197 7.825954 8.373801 8.753993 8.435841 39 H 9.221498 9.674604 9.978326 10.340746 10.172225 40 H 8.333596 8.617157 8.309200 8.278363 8.238834 41 H 5.998289 6.449383 6.271886 6.162895 5.940933 42 H 4.301861 5.233564 5.253074 4.242994 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914475 33 H 5.013459 6.460470 8.788294 8.611401 9.788185 34 H 2.957257 3.082342 4.330641 4.711493 6.048842 35 H 4.911959 5.352007 6.820727 6.401349 7.109052 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206925 7.349717 43 H 3.055405 4.069636 6.033441 6.079955 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780758 11.405860 33 H 11.075545 12.195842 12.177296 11.026026 9.778398 34 H 6.957548 8.235205 8.702313 8.003035 6.681365 35 H 8.179923 9.038521 8.958986 7.997388 7.017622 36 H 6.266683 7.325067 7.300059 6.200680 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736907 9.744168 8.637508 7.372441 43 H 8.475211 9.679304 9.902803 8.966641 7.654551 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093412 5.613455 6.080082 0.000000 35 H 10.079085 8.068073 6.990099 4.187498 0.000000 36 H 8.614026 6.907120 4.888417 3.966267 5.163312 37 H 6.629583 9.734657 9.760876 5.038968 7.636614 38 H 4.579475 11.774136 11.296481 6.834165 8.512011 39 H 2.673054 14.055447 13.177916 9.004510 9.926987 40 H 2.673625 13.260589 11.199745 8.624856 8.188761 41 H 4.594424 10.786816 8.888490 6.298070 6.382658 42 H 11.046241 5.198020 2.576386 4.787132 6.238435 43 H 11.257248 4.795942 3.547662 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630413 2.244215 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093075 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880028 10.713768 8.884008 43 H 3.190408 6.906007 8.539503 10.563582 9.380948 41 42 43 41 H 0.000000 42 H 6.534164 0.000000 43 H 6.999201 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136598697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1996 1917. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2393 1998. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001071 0.000000165 -0.000000493 2 9 0.000000520 0.000001947 -0.000000468 3 9 0.000001473 -0.000000186 0.000000574 4 8 -0.000000529 -0.000000068 -0.000000165 5 1 -0.000000511 -0.000000041 -0.000000198 6 7 0.000000783 -0.000000415 0.000000423 7 7 -0.000000036 -0.000000261 0.000000100 8 7 0.000000349 -0.000000616 0.000000358 9 7 -0.000000195 -0.000000265 -0.000000084 10 7 -0.000000453 -0.000000317 -0.000000095 11 6 0.000000259 -0.000000156 0.000000113 12 6 0.000000817 -0.000000666 0.000000547 13 6 0.000000186 -0.000000831 0.000000336 14 6 -0.000000002 -0.000000214 0.000000150 15 6 0.000000443 0.000000140 0.000000099 16 6 0.000000320 0.000000925 -0.000000175 17 6 0.000000908 0.000001391 -0.000000125 18 6 0.000001347 0.000001283 0.000000083 19 6 0.000001488 0.000000784 0.000000331 20 6 0.000001094 0.000000142 0.000000456 21 6 0.000000087 -0.000000288 0.000000111 22 6 -0.000000347 -0.000000075 -0.000000074 23 6 -0.000001250 0.000000120 -0.000000518 24 6 -0.000000706 0.000000019 -0.000000242 25 6 -0.000000690 -0.000000094 -0.000000222 26 6 -0.000001143 0.000000045 -0.000000468 27 6 -0.000001098 -0.000000049 -0.000000416 28 6 -0.000000563 -0.000000214 -0.000000179 29 6 -0.000000093 -0.000000326 0.000000044 30 6 -0.000000177 -0.000000300 0.000000028 31 6 -0.000000557 -0.000000233 -0.000000053 32 1 0.000000036 0.000000082 -0.000000012 33 1 0.000001240 -0.000000877 0.000000779 34 1 -0.000000156 0.000000999 -0.000000387 35 1 0.000001609 0.000001607 0.000000055 36 1 0.000000388 -0.000000623 0.000000353 37 1 -0.000001660 0.000000271 -0.000000718 38 1 -0.000001566 0.000000187 -0.000000665 39 1 -0.000001465 0.000000097 -0.000000591 40 1 0.000000301 -0.000000494 0.000000291 41 1 0.000000195 -0.000000400 0.000000217 42 1 0.000000609 -0.000001010 0.000000575 43 1 -0.000000184 -0.000001182 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000033 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 98 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00067 0.00211 0.00270 0.00347 0.00923 Eigenvalues --- 0.01214 0.01438 0.01561 0.01631 0.01830 Eigenvalues --- 0.01881 0.01978 0.01989 0.02050 0.02118 Eigenvalues --- 0.02128 0.02155 0.02174 0.02185 0.02213 Eigenvalues --- 0.02232 0.02239 0.02261 0.02332 0.02440 Eigenvalues --- 0.02490 0.02557 0.02593 0.02636 0.02833 Eigenvalues --- 0.03198 0.03853 0.04564 0.05238 0.05660 Eigenvalues --- 0.05740 0.05877 0.06634 0.06719 0.07517 Eigenvalues --- 0.08030 0.08498 0.09204 0.10189 0.12602 Eigenvalues --- 0.13071 0.14387 0.15561 0.15819 0.15902 Eigenvalues --- 0.15961 0.15996 0.16001 0.16020 0.16105 Eigenvalues --- 0.16408 0.17417 0.19292 0.20457 0.21173 Eigenvalues --- 0.22020 0.22492 0.22888 0.22954 0.23986 Eigenvalues --- 0.24085 0.24302 0.24411 0.24729 0.24994 Eigenvalues --- 0.25408 0.25858 0.26351 0.27150 0.28607 Eigenvalues --- 0.29103 0.29874 0.31086 0.31807 0.32299 Eigenvalues --- 0.33228 0.34242 0.34410 0.34965 0.35139 Eigenvalues --- 0.35294 0.35335 0.35377 0.35446 0.35475 Eigenvalues --- 0.35519 0.35634 0.35766 0.35793 0.35992 Eigenvalues --- 0.36008 0.36273 0.36877 0.40407 0.42321 Eigenvalues --- 0.42763 0.43369 0.44153 0.46046 0.46442 Eigenvalues --- 0.46920 0.47972 0.48380 0.49420 0.49857 Eigenvalues --- 0.51520 0.51678 0.51899 0.52955 0.53298 Eigenvalues --- 0.54266 0.56412 0.57286 0.59015 0.60811 Eigenvalues --- 0.65002 0.67711 1.31437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.58504652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29829 0.70171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 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1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 -0.00000 0.00000 -0.00000 2.07411 A61 2.10888 0.00000 -0.00000 0.00000 -0.00000 2.10888 A62 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-2.917399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714820 5.283730 7.309059 2 9 0 -1.130375 7.886309 3.768921 3 9 0 3.826261 9.716512 3.933263 4 8 0 3.137646 5.680850 4.877203 5 1 0 3.380822 5.430047 3.960013 6 7 0 5.335958 7.391610 0.973726 7 7 0 4.510258 5.992799 2.527549 8 7 0 5.002904 7.110389 3.114387 9 7 0 2.012574 7.549083 8.470225 10 7 0 -0.431804 9.366586 15.445795 11 6 0 4.730247 6.212084 1.245473 12 6 0 5.485299 7.930078 2.170498 13 6 0 4.930810 7.266222 4.557775 14 6 0 3.525322 6.992675 5.056352 15 6 0 2.377720 8.046682 4.914704 16 6 0 1.040000 7.523724 4.556913 17 6 0 0.084625 8.353354 4.103954 18 6 0 0.277540 9.784788 4.203509 19 6 0 1.553420 10.216488 4.185619 20 6 0 2.587017 9.398806 4.376357 21 6 0 3.030344 7.621056 6.288092 22 6 0 2.280739 6.932599 7.358752 23 6 0 1.075172 5.487427 8.887485 24 6 0 1.326175 6.745623 9.353968 25 6 0 0.940859 7.293136 10.667807 26 6 0 0.253388 6.519220 11.609360 27 6 0 -0.101821 7.047228 12.837621 28 6 0 0.228717 8.370368 13.146679 29 6 0 0.915483 9.153478 12.215194 30 6 0 1.265643 8.614957 10.988941 31 6 0 -0.136861 8.921814 14.418778 32 1 0 4.443837 5.496621 0.488050 33 1 0 5.924462 8.890472 2.396125 34 1 0 0.834944 6.468740 4.676335 35 1 0 -0.580580 10.403742 4.459090 36 1 0 3.635164 8.426714 6.690382 37 1 0 0.561145 4.674037 9.376897 38 1 0 -0.009914 5.491681 11.387333 39 1 0 -0.634187 6.439749 13.560150 40 1 0 1.171449 10.179001 12.455089 41 1 0 1.797469 9.215138 10.261728 42 1 0 5.269817 8.266256 4.808501 43 1 0 5.592493 6.534124 5.027349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743406 5.140101 4.309631 0.981466 0.000000 6 N 7.595541 7.061961 4.055023 4.795457 4.072860 7 N 5.583914 6.078085 4.038555 2.739024 1.908997 8 N 5.634134 6.216717 2.974378 2.937736 2.483905 9 N 2.562965 5.665166 5.345207 4.203080 5.167633 10 N 9.353297 11.791039 12.279737 11.748223 12.726179 11 C 6.835329 6.596795 4.508040 4.001007 3.130696 12 C 6.901050 6.806175 3.008504 4.230455 3.725767 13 C 4.673589 6.143676 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715680 3.693951 2.418642 2.485166 2.960477 16 C 3.612100 2.337290 3.600071 2.810496 3.196752 17 C 4.727878 1.344100 3.985871 4.130512 4.408101 18 C 5.654179 2.403188 3.559650 5.047412 5.352889 19 C 5.840722 3.578564 2.340826 4.853871 5.128383 20 C 5.127897 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251098 2.401358 3.216102 22 C 1.743991 5.043029 4.676835 2.908478 3.875471 23 C 1.715246 6.067847 7.070924 4.513709 5.440524 24 C 2.543586 6.207137 6.667882 4.945360 5.920056 25 C 3.989726 7.227482 7.717019 6.399721 7.376925 26 C 4.706889 8.078132 9.050446 7.371821 8.335446 27 C 6.080715 9.165331 10.091704 8.702263 9.672435 28 C 6.768577 9.488087 9.982057 9.169493 10.147714 29 C 6.299528 8.782414 8.796591 8.416844 9.385620 30 C 4.984011 7.642023 7.586355 7.033258 8.001467 31 C 8.198321 10.746106 11.237611 10.595654 11.573776 32 H 7.349763 6.895401 5.482552 4.583093 3.631660 33 H 7.407200 7.256972 2.729027 4.921765 4.570601 34 H 3.018223 2.587543 4.477517 2.442040 2.841390 35 H 6.293307 2.667598 4.490993 6.025424 6.378043 36 H 3.734814 5.615811 3.049886 3.327898 4.061972 37 H 2.445127 6.680519 8.106830 5.281977 6.153436 38 H 4.432862 8.064110 9.387683 7.233582 8.164923 39 H 6.777194 9.909940 11.104492 9.497169 10.454781 40 H 7.123241 9.273853 8.937754 9.029044 9.979991 41 H 4.917423 7.245316 6.664596 6.578782 7.519677 42 H 5.271268 6.495194 2.225566 3.351894 3.511739 43 H 4.669694 6.972015 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149759 0.000000 10 N 15.703769 14.236836 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605108 13 C 3.609055 2.433165 1.453565 4.889108 12.317391 14 C 4.483903 2.892179 2.443018 3.775252 11.368149 15 C 4.971076 3.803243 3.318038 3.608693 10.979045 16 C 5.595707 4.301714 4.237492 4.032438 11.141369 17 C 6.188681 5.257708 5.168527 4.840265 11.398714 18 C 6.461144 5.924856 5.537839 5.119920 11.272402 19 C 5.709972 5.415868 4.763856 5.067911 11.465383 20 C 4.812838 4.326411 3.558922 4.528931 11.473743 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045436 1.298976 8.870312 23 C 9.187371 7.245965 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578331 2.458343 5.386331 26 C 11.819911 10.043772 9.750485 3.742930 4.826512 27 C 13.055268 11.343751 10.981962 4.878183 3.505835 28 C 13.237170 11.694031 11.181561 5.072068 2.591268 29 C 12.207186 10.805682 10.183610 4.219299 3.506762 30 C 10.879732 9.433896 8.845307 2.835123 4.828024 31 C 14.596667 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348258 14.523178 34 H 5.900858 4.283893 4.497031 4.116741 11.224233 35 H 7.498408 7.007417 6.620400 5.564417 11.036554 36 H 6.053453 4.900909 4.048600 2.563372 9.699528 37 H 10.039787 8.015498 8.055065 3.345832 7.735469 38 H 11.858806 9.958858 9.807660 4.102789 5.627077 39 H 13.963049 12.181272 11.888672 5.843227 3.487547 40 H 12.527345 11.279539 10.552021 4.848000 3.489235 41 H 10.105105 8.806828 8.111058 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119044 43 H 4.151259 2.777277 2.083055 5.069454 12.363616 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728995 4.147446 2.693470 1.564603 0.000000 16 C 5.128739 5.061698 3.899322 2.590034 1.480201 17 C 5.859842 5.751930 4.987315 3.820589 2.451458 18 C 6.429680 5.890148 5.302980 4.367072 2.817369 19 C 5.896774 4.974742 4.499926 3.878085 2.432919 20 C 4.954904 3.927215 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502062 8.398433 6.064358 4.790259 4.901979 24 C 8.810225 8.384717 6.022282 4.833920 4.744002 25 C 10.213154 9.657220 7.297460 6.185317 5.977507 26 C 11.293660 10.883728 8.494771 7.339729 7.187791 27 C 12.586669 12.074057 9.691809 8.585295 8.361796 28 C 12.905839 12.177933 9.853836 8.844152 8.514012 29 C 11.980777 11.102966 8.849895 7.920186 7.527303 30 C 10.616612 9.799975 7.524123 6.552371 6.201291 31 C 14.302704 13.513423 11.209891 10.236610 9.869974 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053926 4.431095 34 H 5.197122 5.480925 4.174465 2.767139 2.219657 35 H 7.490141 6.939133 6.342648 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266449 9.315647 7.002666 5.729707 5.880973 38 H 11.218085 11.004235 8.614094 7.404877 7.356884 39 H 13.434295 13.015121 10.615790 9.482712 9.295029 40 H 12.411969 11.377160 9.218712 8.392538 7.928385 41 H 9.945470 8.984402 6.793466 5.917834 5.503875 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639683 3.739516 4.074941 3.652118 2.647955 22 C 3.120763 4.175544 4.701419 4.624034 3.882095 23 C 4.785561 5.663646 6.406493 6.685827 6.159126 24 C 4.868169 5.629288 6.071522 6.229797 5.779767 25 C 6.116047 6.703832 6.959559 7.137225 6.835644 26 C 7.166924 7.728108 8.093895 8.394749 8.127372 27 C 8.372630 8.832761 9.065651 9.361686 9.184375 28 C 8.669433 9.043889 9.054460 9.244652 9.139902 29 C 7.830765 8.192847 8.061800 8.124717 8.018826 30 C 6.527840 6.990442 6.956072 6.995206 6.788720 31 C 10.029758 10.332850 10.260027 10.452310 10.416201 32 H 5.678987 6.343375 7.039250 6.656100 5.813240 33 H 5.513164 6.108099 5.996179 4.905774 3.913855 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393327 4.393466 3.716287 2.719979 37 H 5.619810 6.447354 7.277647 7.658508 7.171681 38 H 7.203205 7.825964 8.373811 8.753999 8.435844 39 H 9.221507 9.674618 9.978340 10.340755 10.172229 40 H 8.333605 8.617171 8.309215 8.278372 8.238838 41 H 5.998296 6.449394 6.271897 6.162902 5.940935 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013457 6.460469 8.788293 8.611399 9.788182 34 H 2.957258 3.082344 4.330643 4.711498 6.048849 35 H 4.911961 5.352011 6.820729 6.401357 7.109066 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206924 7.349715 43 H 3.055406 4.069636 6.033441 6.079953 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250633 13.647950 12.780758 11.405860 33 H 11.075542 12.195839 12.177292 11.026022 9.778395 34 H 6.957556 8.235214 8.702323 8.003043 6.681373 35 H 8.179938 9.038538 8.959005 7.997407 7.017638 36 H 6.266681 7.325065 7.300057 6.200677 4.911993 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629507 9.736903 9.744165 8.637505 7.372438 43 H 8.475207 9.679299 9.902798 8.966636 7.654547 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093422 5.613453 6.080078 0.000000 35 H 10.079106 8.068070 6.990092 4.187498 0.000000 36 H 8.614024 6.907120 4.888415 3.966268 5.163314 37 H 6.629583 9.734657 9.760875 5.038969 7.636615 38 H 4.579475 11.774136 11.296479 6.834173 8.512024 39 H 2.673054 14.055448 13.177913 9.004519 9.927004 40 H 2.673625 13.260589 11.199742 8.624864 8.188780 41 H 4.594424 10.786816 8.888487 6.298076 6.382672 42 H 11.046237 5.198020 2.576386 4.787132 6.238436 43 H 11.257242 4.795941 3.547664 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509397 6.336589 4.950424 4.296916 0.000000 41 H 4.093073 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880026 10.713765 8.884004 43 H 3.190409 6.906009 8.539500 10.563577 9.380943 41 42 43 41 H 0.000000 42 H 6.534162 0.000000 43 H 6.999198 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135322346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2034 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3109 2926. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001049 0.000000118 -0.000000437 2 9 0.000000628 0.000001998 -0.000000411 3 9 0.000001332 -0.000000241 0.000000587 4 8 -0.000000551 -0.000000079 -0.000000146 5 1 -0.000000507 -0.000000032 -0.000000202 6 7 0.000000789 -0.000000388 0.000000464 7 7 -0.000000083 -0.000000291 0.000000067 8 7 0.000000348 -0.000000621 0.000000316 9 7 -0.000000288 -0.000000161 -0.000000018 10 7 -0.000000506 -0.000000291 -0.000000075 11 6 0.000000218 -0.000000152 0.000000145 12 6 0.000000889 -0.000000640 0.000000536 13 6 0.000000230 -0.000000810 0.000000371 14 6 0.000000006 -0.000000334 0.000000063 15 6 0.000000573 0.000000267 0.000000146 16 6 0.000000288 0.000000871 -0.000000201 17 6 0.000000661 0.000001362 -0.000000193 18 6 0.000001371 0.000001326 0.000000086 19 6 0.000001586 0.000000652 0.000000392 20 6 0.000001188 0.000000328 0.000000323 21 6 0.000000109 -0.000000243 0.000000103 22 6 -0.000000367 -0.000000151 -0.000000085 23 6 -0.000001191 0.000000138 -0.000000497 24 6 -0.000000745 -0.000000083 -0.000000289 25 6 -0.000000682 -0.000000113 -0.000000232 26 6 -0.000001178 0.000000041 -0.000000426 27 6 -0.000001101 0.000000042 -0.000000435 28 6 -0.000000593 -0.000000180 -0.000000123 29 6 -0.000000127 -0.000000394 0.000000115 30 6 -0.000000138 -0.000000257 0.000000071 31 6 -0.000000476 -0.000000311 -0.000000215 32 1 0.000000020 0.000000089 -0.000000019 33 1 0.000001242 -0.000000900 0.000000767 34 1 -0.000000164 0.000000931 -0.000000380 35 1 0.000001584 0.000001619 0.000000089 36 1 0.000000415 -0.000000605 0.000000372 37 1 -0.000001630 0.000000296 -0.000000731 38 1 -0.000001577 0.000000193 -0.000000678 39 1 -0.000001485 0.000000102 -0.000000618 40 1 0.000000314 -0.000000503 0.000000281 41 1 0.000000223 -0.000000406 0.000000219 42 1 0.000000609 -0.000001006 0.000000571 43 1 -0.000000187 -0.000001182 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000030 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 99 DE= 3.91D-11 DEPred=-2.92D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00076 0.00216 0.00234 0.00359 0.00889 Eigenvalues --- 0.01210 0.01466 0.01551 0.01635 0.01827 Eigenvalues --- 0.01883 0.01978 0.02000 0.02046 0.02119 Eigenvalues --- 0.02139 0.02171 0.02175 0.02187 0.02215 Eigenvalues --- 0.02231 0.02239 0.02256 0.02325 0.02442 Eigenvalues --- 0.02487 0.02556 0.02604 0.02637 0.02869 Eigenvalues --- 0.03209 0.03870 0.04429 0.05247 0.05683 Eigenvalues --- 0.05728 0.05887 0.06670 0.06724 0.07510 Eigenvalues --- 0.08003 0.08452 0.09201 0.10217 0.12452 Eigenvalues --- 0.13018 0.14388 0.15500 0.15815 0.15876 Eigenvalues --- 0.15962 0.15997 0.16001 0.16020 0.16090 Eigenvalues --- 0.16387 0.17537 0.19291 0.20530 0.21175 Eigenvalues --- 0.21997 0.22467 0.22878 0.23020 0.23962 Eigenvalues --- 0.24073 0.24251 0.24353 0.24696 0.24995 Eigenvalues --- 0.25403 0.25857 0.26274 0.26938 0.28452 Eigenvalues --- 0.29043 0.29805 0.30648 0.31894 0.32369 Eigenvalues --- 0.33199 0.34253 0.34378 0.34961 0.35143 Eigenvalues --- 0.35270 0.35309 0.35378 0.35422 0.35472 Eigenvalues --- 0.35516 0.35622 0.35755 0.35795 0.35902 Eigenvalues --- 0.36004 0.36259 0.36850 0.40408 0.42278 Eigenvalues --- 0.42764 0.42988 0.44540 0.46052 0.46289 Eigenvalues --- 0.46865 0.47674 0.48391 0.48967 0.49680 Eigenvalues --- 0.51161 0.51591 0.51870 0.52959 0.53419 Eigenvalues --- 0.54263 0.56310 0.56995 0.58989 0.60655 Eigenvalues --- 0.64930 0.67672 1.32434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.91448816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85737 0.14263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 -0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 -0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 -0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 0.00000 -0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 -0.00000 -0.00000 2.08120 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 -0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 -0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 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2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 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-0.00000 -0.92706 D37 2.85159 0.00000 -0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 -0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00001 0.00001 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00001 0.00001 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 -0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 -0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 -0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 -0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 -0.00000 -0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 -0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 -0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 -0.00001 -0.00001 2.30848 D52 -0.81889 -0.00000 -0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 0.00000 0.00000 0.00000 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 -0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 -0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10105 0.00000 0.00000 0.00003 0.00003 -0.10102 D76 3.01425 0.00000 0.00000 0.00002 0.00003 3.01428 D77 1.23576 0.00000 0.00000 0.00002 0.00002 1.23579 D78 -1.93212 0.00000 0.00000 0.00002 0.00002 -1.93210 D79 -2.69642 0.00000 0.00000 0.00002 0.00002 -2.69640 D80 0.41888 0.00000 0.00000 0.00002 0.00002 0.41890 D81 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D85 -3.13150 -0.00000 -0.00000 0.00001 0.00001 -3.13149 D86 0.01011 -0.00000 -0.00000 0.00001 0.00001 0.01013 D87 0.01005 -0.00000 -0.00000 0.00001 0.00001 0.01007 D88 -3.13152 0.00000 -0.00000 0.00002 0.00001 -3.13151 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D91 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.744342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714860 5.283713 7.309071 2 9 0 -1.130380 7.886339 3.768981 3 9 0 3.826270 9.716505 3.933255 4 8 0 3.137644 5.680846 4.877195 5 1 0 3.380811 5.430047 3.960001 6 7 0 5.335947 7.391607 0.973710 7 7 0 4.510234 5.992802 2.527531 8 7 0 5.002897 7.110383 3.114371 9 7 0 2.012586 7.549077 8.470224 10 7 0 -0.431862 9.366604 15.445763 11 6 0 4.730221 6.212088 1.245455 12 6 0 5.485300 7.930068 2.170484 13 6 0 4.930814 7.266210 4.557761 14 6 0 3.525328 6.992668 5.056347 15 6 0 2.377733 8.046681 4.914715 16 6 0 1.040004 7.523734 4.556938 17 6 0 0.084628 8.353374 4.103998 18 6 0 0.277555 9.784805 4.203559 19 6 0 1.553437 10.216496 4.185651 20 6 0 2.587032 9.398806 4.376370 21 6 0 3.030365 7.621046 6.288095 22 6 0 2.280761 6.932589 7.358756 23 6 0 1.075205 5.487414 8.887493 24 6 0 1.326192 6.745616 9.353969 25 6 0 0.940862 7.293133 10.667802 26 6 0 0.253407 6.519211 11.609362 27 6 0 -0.101817 7.047225 12.837617 28 6 0 0.228689 8.370376 13.146660 29 6 0 0.915439 9.153492 12.215169 30 6 0 1.265614 8.614965 10.988922 31 6 0 -0.136906 8.921827 14.418752 32 1 0 4.443799 5.496632 0.488031 33 1 0 5.924476 8.890456 2.396113 34 1 0 0.834943 6.468751 4.676358 35 1 0 -0.580557 10.403764 4.459157 36 1 0 3.635195 8.426697 6.690384 37 1 0 0.561183 4.674022 9.376908 38 1 0 -0.009869 5.491663 11.387347 39 1 0 -0.634170 6.439742 13.560152 40 1 0 1.171380 10.179024 12.455053 41 1 0 1.797427 9.215150 10.261704 42 1 0 5.269827 8.266241 4.808488 43 1 0 5.592498 6.534107 5.027327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234624 0.000000 3 F 5.958509 5.286291 0.000000 4 O 2.845356 4.930352 4.201401 0.000000 5 H 3.743405 5.140107 4.309625 0.981466 0.000000 6 N 7.595544 7.061988 4.055018 4.795459 4.072862 7 N 5.583910 6.078092 4.038543 2.739022 1.908995 8 N 5.634130 6.216728 2.974372 2.937736 2.483905 9 N 2.562965 5.665127 5.345211 4.203082 5.167634 10 N 9.353297 11.790944 12.279738 11.748226 12.726182 11 C 6.835330 6.596813 4.508030 4.001007 3.130696 12 C 6.901050 6.806198 3.008504 4.230458 3.725769 13 C 4.673581 6.143680 2.759342 2.414721 2.476151 14 C 3.357542 4.912391 2.961620 1.379591 1.914327 15 C 3.715688 3.693951 2.418643 2.485166 2.960477 16 C 3.612114 2.337290 3.600070 2.810498 3.196755 17 C 4.727892 1.344100 3.985870 4.130514 4.408105 18 C 5.654192 2.403189 3.559650 5.047414 5.352891 19 C 5.840733 3.578564 2.340826 4.853872 5.128383 20 C 5.127906 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871152 3.251105 2.401359 3.216102 22 C 1.743991 5.043016 4.676841 2.908479 3.875471 23 C 1.715246 6.067834 7.070930 4.513709 5.440523 24 C 2.543586 6.207100 6.667887 4.945361 5.920057 25 C 3.989726 7.227425 7.717023 6.399723 7.376926 26 C 4.706889 8.078087 9.050451 7.371822 8.335446 27 C 6.080715 9.165272 10.091708 8.702265 9.672436 28 C 6.768577 9.488005 9.982059 9.169496 10.147715 29 C 6.299528 8.782320 8.796591 8.416848 9.385622 30 C 4.984011 7.641940 7.586356 7.033261 8.001469 31 C 8.198321 10.746016 11.237612 10.595657 11.573778 32 H 7.349764 6.895419 5.482539 4.583093 3.631660 33 H 7.407201 7.256998 2.729035 4.921768 4.570603 34 H 3.018236 2.587543 4.477515 2.442041 2.841394 35 H 6.293320 2.667598 4.490993 6.025424 6.378045 36 H 3.734810 5.615807 3.049898 3.327899 4.061972 37 H 2.445127 6.680510 8.106836 5.281976 6.153435 38 H 4.432862 8.064088 9.387691 7.233582 8.164923 39 H 6.777194 9.909889 11.104497 9.497170 10.454782 40 H 7.123241 9.273745 8.937752 9.029049 9.979994 41 H 4.917424 7.245223 6.664595 6.578786 7.519679 42 H 5.271260 6.495195 2.225569 3.351894 3.511740 43 H 4.669681 6.972019 3.800553 2.603248 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201661 6.631429 6.149762 0.000000 10 N 15.703775 14.236839 13.663468 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320801 2.198008 1.339970 7.203584 14.605118 13 C 3.609055 2.433165 1.453565 4.889114 12.317408 14 C 4.483906 2.892177 2.443018 3.775253 11.368152 15 C 4.971083 3.803239 3.318038 3.608683 10.979025 16 C 5.595722 4.301714 4.237497 4.032414 11.141322 17 C 6.188703 5.257712 5.168535 4.840231 11.398641 18 C 6.461165 5.924858 5.537844 5.119887 11.272325 19 C 5.709986 5.415866 4.763859 5.067890 11.465332 20 C 4.812844 4.326405 3.558922 4.528922 11.473719 21 C 5.797502 4.356953 3.771496 2.408888 9.944691 22 C 7.093212 5.403192 5.045437 1.298976 8.870312 23 C 9.187374 7.245962 7.168663 2.302879 7.767256 24 C 9.312581 7.570014 7.251468 1.377567 6.860779 25 C 10.644336 8.983056 8.578336 2.458343 5.386331 26 C 11.819914 10.043772 9.750488 3.742930 4.826511 27 C 13.055272 11.343751 10.981966 4.878183 3.505835 28 C 13.237174 11.694033 11.181568 5.072068 2.591268 29 C 12.207191 10.805686 10.183620 4.219299 3.506762 30 C 10.879737 9.433899 8.845315 2.835124 4.828024 31 C 14.596672 13.098712 12.549419 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129287 7.348266 14.523192 34 H 5.900873 4.283895 4.497036 4.116718 11.224189 35 H 7.498429 7.007419 6.620405 5.564377 11.036454 36 H 6.053456 4.900907 4.048600 2.563378 9.699538 37 H 10.039790 8.015495 8.055063 3.345831 7.735468 38 H 11.858809 9.958856 9.807660 4.102789 5.627077 39 H 13.963053 12.181272 11.888676 5.843227 3.487547 40 H 12.527351 11.279543 10.552033 4.848000 3.489235 41 H 10.105110 8.806832 8.111069 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119062 43 H 4.151256 2.777280 2.083056 5.069465 12.363647 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612259 1.516181 0.000000 15 C 4.728996 4.147454 2.693469 1.564602 0.000000 16 C 5.128747 5.061712 3.899324 2.590035 1.480202 17 C 5.859856 5.751949 4.987318 3.820590 2.451458 18 C 6.429691 5.890166 5.302981 4.367072 2.817368 19 C 5.896778 4.974756 4.499925 3.878084 2.432918 20 C 4.954903 3.927223 3.173986 2.670632 1.470328 21 C 5.504806 4.803844 2.594546 1.468690 1.579009 22 C 6.625060 6.179174 3.870356 2.617946 2.687739 23 C 8.502062 8.398435 6.064357 4.790258 4.901979 24 C 8.810225 8.384722 6.022286 4.833920 4.743995 25 C 10.213155 9.657226 7.297468 6.185319 5.977495 26 C 11.293661 10.883733 8.494776 7.339730 7.187784 27 C 12.586670 12.074063 9.691818 8.585296 8.361785 28 C 12.905840 12.177942 9.853850 8.844155 8.513994 29 C 11.980778 11.102976 8.849913 7.920190 7.527281 30 C 10.616614 9.799984 7.524139 6.552374 6.201270 31 C 14.302705 13.513432 11.209906 10.236613 9.869955 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880670 4.053931 4.431106 34 H 5.197131 5.480937 4.174466 2.767139 2.219657 35 H 7.490153 6.939151 6.342648 5.371267 3.809836 36 H 5.979200 4.909076 2.751988 2.176830 2.208761 37 H 9.266449 9.315649 7.002664 5.729705 5.880974 38 H 11.218086 11.004238 8.614093 7.404876 7.356883 39 H 13.434295 13.015126 10.615797 9.482713 9.295020 40 H 12.411971 11.377173 9.218733 8.392543 7.928359 41 H 9.945472 8.984413 6.793485 5.917838 5.503850 42 H 4.148003 2.668053 1.085291 2.174098 2.902361 43 H 3.892271 3.181469 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074937 3.652116 2.647956 22 C 3.120755 4.175533 4.701408 4.624029 3.882095 23 C 4.785556 5.663638 6.406486 6.685824 6.159128 24 C 4.868149 5.629259 6.071494 6.229780 5.779761 25 C 6.116017 6.703787 6.959514 7.137197 6.835632 26 C 7.166902 7.728074 8.093863 8.394729 8.127365 27 C 8.372601 8.832716 9.065606 9.361658 9.184364 28 C 8.669392 9.043825 9.054394 9.244609 9.139883 29 C 7.830717 8.192772 8.061721 8.124664 8.018801 30 C 6.527795 6.990374 6.956000 6.995158 6.788697 31 C 10.029714 10.332781 10.259955 10.452262 10.416179 32 H 5.678994 6.343387 7.039259 6.656103 5.813237 33 H 5.513181 6.108122 5.996202 4.905794 3.913869 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393323 4.393461 3.716286 2.719982 37 H 5.619808 6.447349 7.277644 7.658508 7.171683 38 H 7.203196 7.825949 8.373798 8.753993 8.435844 39 H 9.221483 9.674580 9.978302 10.340733 10.172220 40 H 8.333549 8.617084 8.309120 8.278307 8.238806 41 H 5.998244 6.449316 6.271813 6.162843 5.940906 42 H 4.301860 5.233563 5.253072 4.242992 2.943947 43 H 4.682502 5.873575 6.284445 5.530137 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914473 33 H 5.013462 6.460474 8.788296 8.611406 9.788192 34 H 2.957255 3.082336 4.330636 4.711478 6.048820 35 H 4.911954 5.351997 6.820719 6.401322 7.109009 36 H 1.084771 2.124516 4.474397 3.905408 4.936016 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724353 4.038079 2.672947 2.143075 42 H 2.760562 4.149338 6.477270 6.206928 7.349724 43 H 3.055404 4.069637 6.033439 6.079962 7.350429 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647947 12.780755 11.405858 33 H 11.075549 12.195848 12.177305 11.026037 9.778408 34 H 6.957534 8.235186 8.702284 8.002998 6.681331 35 H 8.179895 9.038481 8.958921 7.997306 7.017548 36 H 6.266685 7.325071 7.300066 6.200689 4.912005 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736912 9.744180 8.637524 7.372455 43 H 8.475217 9.679315 9.902823 8.966667 7.654575 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464219 4.165480 0.000000 34 H 10.093380 5.613461 6.080092 0.000000 35 H 10.079012 8.068082 6.990115 4.187498 0.000000 36 H 8.614033 6.907120 4.888420 3.966266 5.163306 37 H 6.629583 9.734657 9.760878 5.038965 7.636609 38 H 4.579474 11.774136 11.296483 6.834163 8.512005 39 H 2.673054 14.055447 13.177921 9.004495 9.926956 40 H 2.673625 13.260586 11.199759 8.624813 8.188659 41 H 4.594424 10.786814 8.888502 6.298029 6.382567 42 H 11.046254 5.198020 2.576386 4.787132 6.238432 43 H 11.257271 4.795943 3.547658 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630413 2.244215 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509411 6.336589 4.950424 4.296916 0.000000 41 H 4.093088 4.788843 4.289260 4.949275 2.476240 42 H 2.497860 7.479695 8.880026 10.713772 8.884028 43 H 3.190406 6.906005 8.539500 10.563588 9.380981 41 42 43 41 H 0.000000 42 H 6.534183 0.000000 43 H 6.999232 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196609 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142157482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000011 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2821 130. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001081 0.000000316 -0.000000477 2 9 0.000000594 0.000001990 -0.000000478 3 9 0.000001315 -0.000000214 0.000000677 4 8 -0.000000603 -0.000000059 0.000000040 5 1 -0.000000473 -0.000000047 -0.000000309 6 7 0.000000704 -0.000000430 0.000000615 7 7 -0.000000045 -0.000000480 0.000000065 8 7 0.000000419 -0.000000610 0.000000397 9 7 -0.000000139 -0.000000196 -0.000000045 10 7 -0.000000350 -0.000000446 -0.000000352 11 6 0.000000341 -0.000000019 0.000000049 12 6 0.000000824 -0.000000548 0.000000319 13 6 0.000000177 -0.000000833 0.000000414 14 6 0.000000133 -0.000000188 0.000000069 15 6 0.000000298 0.000000154 0.000000211 16 6 0.000000398 0.000000827 -0.000000157 17 6 0.000000759 0.000001403 -0.000000161 18 6 0.000001254 0.000001252 0.000000026 19 6 0.000001573 0.000000691 0.000000384 20 6 0.000001368 0.000000266 0.000000351 21 6 0.000000014 -0.000000261 0.000000082 22 6 -0.000000335 -0.000000187 -0.000000195 23 6 -0.000001302 0.000000103 -0.000000473 24 6 -0.000000758 -0.000000114 -0.000000219 25 6 -0.000000721 -0.000000131 -0.000000214 26 6 -0.000001209 0.000000076 -0.000000448 27 6 -0.000001145 -0.000000273 -0.000000617 28 6 -0.000000502 -0.000000220 -0.000000275 29 6 0.000000050 -0.000000333 -0.000000116 30 6 -0.000000113 -0.000000231 0.000000059 31 6 -0.000000739 0.000000029 0.000000499 32 1 0.000000050 0.000000073 0.000000009 33 1 0.000001222 -0.000000907 0.000000749 34 1 -0.000000164 0.000001003 -0.000000374 35 1 0.000001572 0.000001637 0.000000033 36 1 0.000000396 -0.000000621 0.000000342 37 1 -0.000001642 0.000000290 -0.000000716 38 1 -0.000001617 0.000000217 -0.000000684 39 1 -0.000001530 0.000000103 -0.000000567 40 1 0.000000365 -0.000000463 0.000000343 41 1 0.000000232 -0.000000416 0.000000253 42 1 0.000000623 -0.000001015 0.000000555 43 1 -0.000000210 -0.000001189 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000663 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 0.000000086 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 100 DE= -7.73D-12 DEPred=-8.74D-12 R= 8.84D-01 Trust test= 8.84D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00221 0.00336 0.00524 0.00924 Eigenvalues --- 0.01226 0.01473 0.01558 0.01642 0.01828 Eigenvalues --- 0.01883 0.01978 0.01999 0.02056 0.02119 Eigenvalues --- 0.02137 0.02156 0.02174 0.02186 0.02215 Eigenvalues --- 0.02231 0.02239 0.02263 0.02338 0.02442 Eigenvalues --- 0.02501 0.02561 0.02602 0.02638 0.02874 Eigenvalues --- 0.03231 0.03872 0.04199 0.05298 0.05671 Eigenvalues --- 0.05735 0.05891 0.06630 0.06722 0.07517 Eigenvalues --- 0.08068 0.08453 0.09223 0.10261 0.12521 Eigenvalues --- 0.13081 0.14311 0.15514 0.15806 0.15886 Eigenvalues --- 0.15959 0.15997 0.16001 0.16020 0.16101 Eigenvalues --- 0.16398 0.17509 0.19279 0.20524 0.21187 Eigenvalues --- 0.22004 0.22449 0.22870 0.22958 0.23983 Eigenvalues --- 0.24088 0.24288 0.24432 0.24706 0.24996 Eigenvalues --- 0.25406 0.25861 0.26372 0.27058 0.28487 Eigenvalues --- 0.29176 0.29857 0.30950 0.31905 0.32338 Eigenvalues --- 0.33195 0.34250 0.34421 0.34962 0.35138 Eigenvalues --- 0.35236 0.35318 0.35375 0.35421 0.35474 Eigenvalues --- 0.35518 0.35631 0.35760 0.35781 0.35911 Eigenvalues --- 0.36006 0.36245 0.36856 0.40467 0.42331 Eigenvalues --- 0.42762 0.43549 0.44208 0.46045 0.46407 Eigenvalues --- 0.46918 0.47903 0.48391 0.49205 0.49659 Eigenvalues --- 0.51540 0.51658 0.51876 0.52952 0.53608 Eigenvalues --- 0.54255 0.56316 0.56959 0.59004 0.60609 Eigenvalues --- 0.64942 0.67664 1.31662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.62174253D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.92711858D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00001 0.00001 3.13887 D5 -0.81198 -0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 -0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 -0.00000 0.00000 0.00001 0.00001 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00001 -0.00001 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00001 -0.00001 -3.02866 D22 1.18404 -0.00000 0.00000 -0.00001 -0.00001 1.18403 D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24967 D24 0.09448 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97602 -0.00000 0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 -0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35766 -0.00000 0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66592 -0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 -0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00001 -0.00001 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 -0.00001 -0.00001 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 -0.00000 0.00000 -0.00001 -0.00001 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21321 -0.00000 0.00000 -0.00001 -0.00001 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06715 D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00003 -0.00003 -0.10105 D76 3.01428 -0.00000 0.00000 -0.00003 -0.00003 3.01425 D77 1.23579 -0.00000 0.00000 -0.00003 -0.00003 1.23576 D78 -1.93210 -0.00000 0.00000 -0.00003 -0.00003 -1.93213 D79 -2.69640 -0.00000 0.00000 -0.00003 -0.00003 -2.69642 D80 0.41890 -0.00000 0.00000 -0.00002 -0.00002 0.41888 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00001 0.00001 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14115 D84 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13149 -0.00000 0.00000 -0.00006 -0.00006 -3.13155 D86 0.01013 -0.00000 0.00000 -0.00006 -0.00006 0.01006 D87 0.01007 -0.00000 0.00000 -0.00007 -0.00007 0.01000 D88 -3.13151 -0.00000 0.00000 -0.00007 -0.00007 -3.13157 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00001 -0.00001 0.00125 D91 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.476436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714827 5.283731 7.309062 2 9 0 -1.130380 7.886277 3.768917 3 9 0 3.826241 9.716516 3.933251 4 8 0 3.137657 5.680853 4.877207 5 1 0 3.380836 5.430048 3.960018 6 7 0 5.335960 7.391614 0.973727 7 7 0 4.510270 5.992803 2.527554 8 7 0 5.002907 7.110399 3.114389 9 7 0 2.012571 7.549087 8.470224 10 7 0 -0.431789 9.366583 15.445802 11 6 0 4.730259 6.212084 1.245477 12 6 0 5.485297 7.930088 2.170497 13 6 0 4.930809 7.266237 4.557776 14 6 0 3.525323 6.992681 5.056352 15 6 0 2.377714 8.046679 4.914701 16 6 0 1.039997 7.523711 4.556911 17 6 0 0.084617 8.353332 4.103949 18 6 0 0.277521 9.784768 4.203501 19 6 0 1.553397 10.216476 4.185609 20 6 0 2.587001 9.398803 4.376349 21 6 0 3.030339 7.621062 6.288090 22 6 0 2.280738 6.932603 7.358752 23 6 0 1.075178 5.487428 8.887487 24 6 0 1.326176 6.745626 9.353968 25 6 0 0.940859 7.293138 10.667807 26 6 0 0.253338 6.519240 11.609338 27 6 0 -0.101867 7.047247 12.837601 28 6 0 0.228724 8.370368 13.146682 29 6 0 0.915540 9.153461 12.215219 30 6 0 1.265695 8.614941 10.988964 31 6 0 -0.136850 8.921812 14.418783 32 1 0 4.443855 5.496616 0.488058 33 1 0 5.924452 8.890486 2.396121 34 1 0 0.834949 6.468726 4.676336 35 1 0 -0.580604 10.403716 4.459080 36 1 0 3.635155 8.426724 6.690379 37 1 0 0.561159 4.674035 9.376903 38 1 0 -0.010009 5.491717 11.387291 39 1 0 -0.634272 6.439782 13.560113 40 1 0 1.171546 10.178969 12.455133 41 1 0 1.797558 9.215109 10.261768 42 1 0 5.269808 8.266274 4.808498 43 1 0 5.592497 6.534146 5.027354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234604 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845359 4.930349 4.201402 0.000000 5 H 3.743407 5.140102 4.309630 0.981466 0.000000 6 N 7.595541 7.061964 4.055022 4.795456 4.072859 7 N 5.583915 6.078088 4.038554 2.739024 1.908996 8 N 5.634134 6.216719 2.974378 2.937736 2.483904 9 N 2.562965 5.665168 5.345210 4.203081 5.167634 10 N 9.353297 11.791055 12.279744 11.748223 12.726180 11 C 6.835330 6.596799 4.508039 4.001006 3.130695 12 C 6.901050 6.806177 3.008503 4.230455 3.725766 13 C 4.673590 6.143677 2.759342 2.414721 2.476151 14 C 3.357545 4.912389 2.961619 1.379591 1.914327 15 C 3.715678 3.693951 2.418643 2.485167 2.960478 16 C 3.612097 2.337290 3.600070 2.810497 3.196754 17 C 4.727874 1.344100 3.985870 4.130512 4.408103 18 C 5.654175 2.403189 3.559650 5.047413 5.352890 19 C 5.840719 3.578564 2.340826 4.853871 5.128383 20 C 5.127896 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871156 3.251101 2.401358 3.216102 22 C 1.743991 5.043029 4.676837 2.908479 3.875471 23 C 1.715246 6.067844 7.070926 4.513710 5.440524 24 C 2.543586 6.207137 6.667885 4.945361 5.920057 25 C 3.989726 7.227485 7.717023 6.399721 7.376926 26 C 4.706889 8.078098 9.050444 7.371823 8.335447 27 C 6.080715 9.165306 10.091703 8.702264 9.672436 28 C 6.768577 9.488098 9.982062 9.169493 10.147714 29 C 6.299528 8.782458 8.796603 8.416842 9.385619 30 C 4.984011 7.642069 7.586367 7.033256 8.001466 31 C 8.198321 10.746120 11.237617 10.595654 11.573777 32 H 7.349763 6.895405 5.482550 4.583092 3.631659 33 H 7.407200 7.256973 2.729026 4.921764 4.570600 34 H 3.018219 2.587543 4.477516 2.442040 2.841392 35 H 6.293302 2.667598 4.490994 6.025424 6.378044 36 H 3.734814 5.615812 3.049891 3.327898 4.061972 37 H 2.445127 6.680517 8.106832 5.281977 6.153436 38 H 4.432862 8.064042 9.387676 7.233586 8.164926 39 H 6.777194 9.909894 11.104488 9.497172 10.454783 40 H 7.123241 9.273923 8.937770 9.029042 9.979990 41 H 4.917423 7.245393 6.664615 6.578778 7.519674 42 H 5.271269 6.495193 2.225566 3.351894 3.511739 43 H 4.669696 6.972016 3.800553 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149759 0.000000 10 N 15.703770 14.236835 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203578 14.605106 13 C 3.609055 2.433165 1.453565 4.889107 12.317386 14 C 4.483903 2.892179 2.443018 3.775252 11.368149 15 C 4.971077 3.803245 3.318039 3.608694 10.979049 16 C 5.595709 4.301717 4.237494 4.032439 11.141377 17 C 6.188684 5.257712 5.168529 4.840266 11.398727 18 C 6.461148 5.924860 5.537841 5.119922 11.272415 19 C 5.709975 5.415871 4.763858 5.067912 11.465393 20 C 4.812839 4.326412 3.558924 4.528933 11.473749 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245965 7.168665 2.302879 7.767257 24 C 9.312578 7.570015 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578331 2.458343 5.386331 26 C 11.819912 10.043775 9.750489 3.742930 4.826512 27 C 13.055269 11.343752 10.981965 4.878183 3.505835 28 C 13.237170 11.694030 11.181559 5.072068 2.591268 29 C 12.207185 10.805679 10.183604 4.219299 3.506762 30 C 10.879732 9.433894 8.845301 2.835123 4.828024 31 C 14.596667 13.098708 12.549409 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592949 16.201317 33 H 2.148521 3.227035 2.129287 7.348258 14.523176 34 H 5.900860 4.283895 4.497032 4.116742 11.224241 35 H 7.498411 7.007421 6.620402 5.564418 11.036569 36 H 6.053454 4.900909 4.048600 2.563371 9.699525 37 H 10.039787 8.015498 8.055065 3.345832 7.735469 38 H 11.858807 9.958863 9.807669 4.102790 5.627077 39 H 13.963050 12.181275 11.888678 5.843227 3.487547 40 H 12.527345 11.279534 10.552012 4.847999 3.489235 41 H 10.105104 8.806823 8.111048 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119039 43 H 4.151259 2.777277 2.083056 5.069451 12.363607 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728997 4.147448 2.693470 1.564603 0.000000 16 C 5.128741 5.061700 3.899322 2.590034 1.480202 17 C 5.859846 5.751932 4.987316 3.820589 2.451459 18 C 6.429685 5.890150 5.302980 4.367072 2.817369 19 C 5.896776 4.974744 4.499925 3.878084 2.432918 20 C 4.954905 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502062 8.398433 6.064359 4.790260 4.901978 24 C 8.810225 8.384717 6.022281 4.833920 4.744002 25 C 10.213155 9.657220 7.297459 6.185317 5.977508 26 C 11.293661 10.883731 8.494779 7.339731 7.187782 27 C 12.586670 12.074059 9.691815 8.585296 8.361789 28 C 12.905839 12.177933 9.853832 8.844152 8.514014 29 C 11.980777 11.102962 8.849883 7.920184 7.527316 30 C 10.616613 9.799971 7.524111 6.552368 6.201305 31 C 14.302705 13.513422 11.209886 10.236609 9.869978 32 H 1.080558 3.136397 4.464448 4.893999 5.510620 33 H 3.150224 1.079874 2.880671 4.053926 4.431096 34 H 5.197124 5.480926 4.174465 2.767138 2.219658 35 H 7.490146 6.939135 6.342649 5.371269 3.809837 36 H 5.979200 4.909074 2.751989 2.176829 2.208761 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004241 8.614109 7.404880 7.356865 39 H 13.434295 13.015125 10.615801 9.482714 9.295016 40 H 12.411969 11.377154 9.218693 8.392535 7.928405 41 H 9.945470 8.984395 6.793444 5.917829 5.503901 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120763 4.175543 4.701418 4.624033 3.882095 23 C 4.785559 5.663643 6.406490 6.685824 6.159126 24 C 4.868169 5.629288 6.071522 6.229796 5.779768 25 C 6.116048 6.703834 6.959562 7.137227 6.835646 26 C 7.166905 7.728080 8.093867 8.394728 8.127361 27 C 8.372616 8.832740 9.065630 9.361671 9.184368 28 C 8.669439 9.043897 9.054469 9.244659 9.139907 29 C 7.830789 8.192883 8.061839 8.124747 8.018844 30 C 6.527866 6.990480 6.956113 6.995237 6.788739 31 C 10.029765 10.332861 10.260039 10.452318 10.416207 32 H 5.678990 6.343380 7.039254 6.656103 5.813242 33 H 5.513165 6.108100 5.996181 4.905775 3.913855 34 H 1.081342 2.107692 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393467 3.716289 2.719981 37 H 5.619810 6.447353 7.277646 7.658506 7.171681 38 H 7.203166 7.825910 8.373757 8.753960 8.435822 39 H 9.221482 9.674580 9.978301 10.340728 10.172214 40 H 8.333643 8.617229 8.309278 8.278420 8.238866 41 H 5.998343 6.449461 6.271971 6.162958 5.940969 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914476 33 H 5.013457 6.460469 8.788293 8.611399 9.788182 34 H 2.957258 3.082344 4.330641 4.711499 6.048851 35 H 4.911960 5.352009 6.820725 6.401356 7.109068 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206924 7.349714 43 H 3.055405 4.069635 6.033442 6.079952 7.350410 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647951 12.780761 11.405863 33 H 11.075546 12.195841 12.177291 11.026017 9.778389 34 H 6.957538 8.235202 8.702328 8.003066 6.681397 35 H 8.179903 9.038512 8.959016 7.997455 7.017687 36 H 6.266685 7.325068 7.300055 6.200670 4.911986 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736909 9.744161 8.637492 7.372425 43 H 8.475221 9.679308 9.902791 8.966613 7.654524 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464203 4.165480 0.000000 34 H 10.093429 5.613455 6.080078 0.000000 35 H 10.079120 8.068075 6.990094 4.187498 0.000000 36 H 8.614021 6.907121 4.888416 3.966268 5.163315 37 H 6.629584 9.734657 9.760875 5.038969 7.636613 38 H 4.579474 11.774134 11.296486 6.834136 8.511958 39 H 2.673054 14.055446 13.177918 9.004496 9.926957 40 H 2.673625 13.260593 11.199733 8.624899 8.188858 41 H 4.594425 10.786820 8.888477 6.298117 6.382760 42 H 11.046233 5.198020 2.576386 4.787131 6.238435 43 H 11.257234 4.795942 3.547664 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630420 2.244214 0.000000 39 H 8.328817 4.695334 2.451466 0.000000 40 H 6.509387 6.336590 4.950424 4.296916 0.000000 41 H 4.093059 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880042 10.713776 8.883984 43 H 3.190406 6.906009 8.539528 10.563595 9.380908 41 42 43 41 H 0.000000 42 H 6.534138 0.000000 43 H 6.999158 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196595 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133365006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000023 -0.000024 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2502 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3323 2641. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001078 0.000000147 -0.000000472 2 9 0.000000569 0.000001948 -0.000000439 3 9 0.000001279 -0.000000246 0.000000648 4 8 -0.000000572 -0.000000138 -0.000000140 5 1 -0.000000511 -0.000000036 -0.000000200 6 7 0.000000801 -0.000000405 0.000000393 7 7 -0.000000053 -0.000000292 0.000000082 8 7 0.000000297 -0.000000602 0.000000263 9 7 -0.000000256 -0.000000185 -0.000000017 10 7 -0.000000468 -0.000000343 -0.000000163 11 6 0.000000221 -0.000000160 0.000000168 12 6 0.000000866 -0.000000662 0.000000651 13 6 0.000000216 -0.000000853 0.000000413 14 6 0.000000100 -0.000000161 0.000000067 15 6 0.000000414 0.000000215 -0.000000018 16 6 0.000000338 0.000000864 -0.000000162 17 6 0.000000769 0.000001534 -0.000000181 18 6 0.000001311 0.000001098 0.000000098 19 6 0.000001589 0.000000814 0.000000338 20 6 0.000001276 0.000000262 0.000000355 21 6 0.000000100 -0.000000334 0.000000282 22 6 -0.000000319 -0.000000155 -0.000000117 23 6 -0.000001208 0.000000132 -0.000000493 24 6 -0.000000721 -0.000000039 -0.000000298 25 6 -0.000000682 -0.000000089 -0.000000226 26 6 -0.000001169 0.000000038 -0.000000415 27 6 -0.000001074 0.000000078 -0.000000424 28 6 -0.000000595 -0.000000217 -0.000000131 29 6 -0.000000150 -0.000000408 0.000000134 30 6 -0.000000160 -0.000000260 0.000000054 31 6 -0.000000497 -0.000000251 -0.000000134 32 1 0.000000032 0.000000100 -0.000000030 33 1 0.000001231 -0.000000886 0.000000742 34 1 -0.000000162 0.000000957 -0.000000386 35 1 0.000001604 0.000001656 0.000000085 36 1 0.000000389 -0.000000585 0.000000320 37 1 -0.000001644 0.000000278 -0.000000737 38 1 -0.000001566 0.000000181 -0.000000677 39 1 -0.000001471 0.000000094 -0.000000613 40 1 0.000000307 -0.000000500 0.000000274 41 1 0.000000212 -0.000000397 0.000000216 42 1 0.000000614 -0.000001014 0.000000571 43 1 -0.000000181 -0.000001177 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000026 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 101 DE= 1.32D-11 DEPred=-5.48D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 Eigenvalues --- 0.00066 0.00227 0.00278 0.00378 0.00919 Eigenvalues --- 0.01240 0.01434 0.01551 0.01637 0.01829 Eigenvalues --- 0.01884 0.01982 0.02001 0.02050 0.02118 Eigenvalues --- 0.02131 0.02163 0.02174 0.02186 0.02214 Eigenvalues --- 0.02231 0.02239 0.02260 0.02332 0.02443 Eigenvalues --- 0.02493 0.02558 0.02601 0.02641 0.02855 Eigenvalues --- 0.03205 0.03894 0.04472 0.05293 0.05666 Eigenvalues --- 0.05721 0.05887 0.06666 0.06734 0.07515 Eigenvalues --- 0.08053 0.08482 0.09223 0.10234 0.12480 Eigenvalues --- 0.13131 0.14385 0.15533 0.15815 0.15889 Eigenvalues --- 0.15962 0.15998 0.16001 0.16020 0.16101 Eigenvalues --- 0.16411 0.17537 0.19298 0.20501 0.21201 Eigenvalues --- 0.22008 0.22468 0.22888 0.22971 0.23959 Eigenvalues --- 0.24089 0.24299 0.24398 0.24722 0.24996 Eigenvalues --- 0.25419 0.25861 0.26380 0.27124 0.28547 Eigenvalues --- 0.29170 0.29868 0.30915 0.31883 0.32312 Eigenvalues --- 0.33204 0.34201 0.34413 0.34971 0.35136 Eigenvalues --- 0.35293 0.35315 0.35380 0.35427 0.35475 Eigenvalues --- 0.35520 0.35628 0.35769 0.35796 0.35939 Eigenvalues --- 0.36006 0.36252 0.36870 0.40464 0.42393 Eigenvalues --- 0.42763 0.43349 0.44416 0.46051 0.46388 Eigenvalues --- 0.46918 0.47898 0.48409 0.49249 0.49736 Eigenvalues --- 0.51530 0.51676 0.51905 0.52977 0.53663 Eigenvalues --- 0.54377 0.56319 0.56979 0.59010 0.60645 Eigenvalues --- 0.64946 0.67683 1.33083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.29165558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77703 0.22297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 -0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 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2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 -0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 -0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 -0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 -0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 -0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 -0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 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3.14134 A77 3.14193 -0.00000 -0.00000 0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D5 -0.81197 -0.00000 -0.00000 -0.00000 -0.00000 -0.81197 D6 1.73867 0.00000 -0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 -0.00000 -0.00000 -0.00000 2.95992 D8 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 0.00000 -0.00000 3.13383 D10 0.00799 0.00000 -0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 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-0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00000 1.21319 D58 -2.06715 0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 0.00000 0.00000 -0.26246 D72 2.68276 0.00000 -0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 -0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 0.00000 0.00001 -0.00001 -0.00001 -0.10106 D76 3.01425 0.00000 0.00001 -0.00001 -0.00001 3.01424 D77 1.23576 0.00000 0.00001 -0.00001 -0.00001 1.23575 D78 -1.93213 0.00000 0.00001 -0.00001 -0.00001 -1.93213 D79 -2.69642 0.00000 0.00001 -0.00001 -0.00001 -2.69643 D80 0.41888 0.00000 0.00001 -0.00001 -0.00001 0.41887 D81 0.00601 -0.00000 -0.00000 0.00000 0.00000 0.00602 D82 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D83 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13155 0.00000 0.00001 0.00001 0.00002 -3.13153 D86 0.01006 0.00000 0.00001 0.00001 0.00002 0.01008 D87 0.01000 0.00000 0.00002 0.00001 0.00002 0.01002 D88 -3.13157 0.00000 0.00002 0.00001 0.00002 -3.13155 D89 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D90 0.00125 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000013 0.000004 NO Predicted change in Energy=-4.616775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714811 5.283735 7.309057 2 9 0 -1.130375 7.886283 3.768900 3 9 0 3.826249 9.716517 3.933261 4 8 0 3.137652 5.680853 4.877208 5 1 0 3.380833 5.430048 3.960019 6 7 0 5.335962 7.391614 0.973731 7 7 0 4.510270 5.992801 2.527556 8 7 0 5.002907 7.110396 3.114392 9 7 0 2.012569 7.549087 8.470225 10 7 0 -0.431779 9.366579 15.445808 11 6 0 4.730260 6.212084 1.245480 12 6 0 5.485298 7.930086 2.170502 13 6 0 4.930809 7.266233 4.557780 14 6 0 3.525321 6.992680 5.056354 15 6 0 2.377714 8.046680 4.914699 16 6 0 1.039997 7.523714 4.556904 17 6 0 0.084620 8.353337 4.103938 18 6 0 0.277526 9.784772 4.203490 19 6 0 1.553404 10.216479 4.185604 20 6 0 2.587005 9.398804 4.376350 21 6 0 3.030335 7.621062 6.288091 22 6 0 2.280732 6.932604 7.358751 23 6 0 1.075165 5.487432 8.887484 24 6 0 1.326171 6.745627 9.353968 25 6 0 0.940858 7.293138 10.667809 26 6 0 0.253357 6.519232 11.609348 27 6 0 -0.101845 7.047238 12.837612 28 6 0 0.228729 8.370365 13.146686 29 6 0 0.915525 9.153466 12.215214 30 6 0 1.265677 8.614947 10.988958 31 6 0 -0.136842 8.921809 14.418788 32 1 0 4.443856 5.496617 0.488059 33 1 0 5.924453 8.890484 2.396127 34 1 0 0.834947 6.468729 4.676328 35 1 0 -0.580599 10.403722 4.459064 36 1 0 3.635150 8.426724 6.690380 37 1 0 0.561141 4.674041 9.376897 38 1 0 -0.009975 5.491704 11.387308 39 1 0 -0.634235 6.439768 13.560131 40 1 0 1.171518 10.178979 12.455122 41 1 0 1.797526 9.215120 10.261755 42 1 0 5.269810 8.266269 4.808504 43 1 0 5.592494 6.534140 5.027357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234602 0.000000 3 F 5.958500 5.286293 0.000000 4 O 2.845359 4.930348 4.201403 0.000000 5 H 3.743406 5.140099 4.309632 0.981466 0.000000 6 N 7.595541 7.061953 4.055025 4.795456 4.072860 7 N 5.583916 6.078083 4.038558 2.739025 1.908998 8 N 5.634135 6.216714 2.974380 2.937736 2.483905 9 N 2.562965 5.665180 5.345206 4.203080 5.167633 10 N 9.353297 11.791076 12.279739 11.748221 12.726178 11 C 6.835330 6.596790 4.508043 4.001007 3.130696 12 C 6.901050 6.806169 3.008504 4.230455 3.725767 13 C 4.673592 6.143675 2.759342 2.414721 2.476151 14 C 3.357545 4.912389 2.961618 1.379591 1.914327 15 C 3.715677 3.693951 2.418642 2.485166 2.960477 16 C 3.612094 2.337290 3.600071 2.810496 3.196751 17 C 4.727871 1.344100 3.985871 4.130511 4.408100 18 C 5.654172 2.403188 3.559650 5.047412 5.352888 19 C 5.840717 3.578565 2.340826 4.853871 5.128383 20 C 5.127893 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871157 3.251097 2.401358 3.216102 22 C 1.743991 5.043033 4.676833 2.908478 3.875470 23 C 1.715246 6.067849 7.070922 4.513709 5.440524 24 C 2.543586 6.207149 6.667881 4.945360 5.920056 25 C 3.989726 7.227501 7.717018 6.399720 7.376925 26 C 4.706889 8.078129 9.050442 7.371821 8.335446 27 C 6.080715 9.165337 10.091701 8.702263 9.672435 28 C 6.768577 9.488117 9.982058 9.169492 10.147713 29 C 6.299528 8.782464 8.796595 8.416842 9.385618 30 C 4.984011 7.642072 7.586359 7.033256 8.001465 31 C 8.198321 10.746141 11.237612 10.595653 11.573776 32 H 7.349763 6.895396 5.482555 4.583093 3.631661 33 H 7.407200 7.256964 2.729024 4.921764 4.570600 34 H 3.018217 2.587543 4.477517 2.442039 2.841389 35 H 6.293300 2.667598 4.490993 6.025423 6.378042 36 H 3.734815 5.615813 3.049883 3.327898 4.061972 37 H 2.445127 6.680521 8.106828 5.281977 6.153436 38 H 4.432862 8.064083 9.387676 7.233583 8.164925 39 H 6.777194 9.909933 11.104487 9.497170 10.454781 40 H 7.123241 9.273921 8.937761 9.029042 9.979989 41 H 4.917423 7.245383 6.664604 6.578778 7.519674 42 H 5.271270 6.495194 2.225565 3.351894 3.511739 43 H 4.669699 6.972014 3.800552 2.603246 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631429 6.149757 0.000000 10 N 15.703768 14.236834 13.663454 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203576 14.605103 13 C 3.609055 2.433165 1.453565 4.889105 12.317384 14 C 4.483902 2.892179 2.443017 3.775251 11.368148 15 C 4.971074 3.803244 3.318038 3.608697 10.979054 16 C 5.595702 4.301713 4.237490 4.032447 11.141387 17 C 6.188675 5.257707 5.168525 4.840276 11.398743 18 C 6.461139 5.924856 5.537837 5.119931 11.272431 19 C 5.709969 5.415869 4.763856 5.067918 11.465403 20 C 4.812836 4.326412 3.558923 4.528934 11.473752 21 C 5.797497 4.356955 3.771496 2.408887 9.944689 22 C 7.093207 5.403194 5.045436 1.298976 8.870312 23 C 9.187370 7.245966 7.168665 2.302879 7.767257 24 C 9.312577 7.570015 7.251465 1.377567 6.860779 25 C 10.644330 8.983056 8.578329 2.458342 5.386331 26 C 11.819910 10.043774 9.750486 3.742930 4.826511 27 C 13.055267 11.343751 10.981962 4.878183 3.505835 28 C 13.237168 11.694030 11.181557 5.072068 2.591268 29 C 12.207183 10.805680 10.183604 4.219299 3.506762 30 C 10.879730 9.433894 8.845301 2.835123 4.828024 31 C 14.596665 13.098708 12.549407 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201317 33 H 2.148521 3.227035 2.129288 7.348255 14.523172 34 H 5.900854 4.283892 4.497030 4.116749 11.224252 35 H 7.498402 7.007417 6.620398 5.564429 11.036591 36 H 6.053452 4.900910 4.048601 2.563370 9.699523 37 H 10.039787 8.015499 8.055066 3.345832 7.735469 38 H 11.858806 9.958861 9.807665 4.102790 5.627077 39 H 13.963049 12.181274 11.888674 5.843227 3.487547 40 H 12.527343 11.279535 10.552013 4.848000 3.489235 41 H 10.105102 8.806824 8.111050 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119036 43 H 4.151260 2.777276 2.083056 5.069449 12.363603 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612254 1.516181 0.000000 15 C 4.728994 4.147444 2.693471 1.564603 0.000000 16 C 5.128736 5.061694 3.899322 2.590034 1.480201 17 C 5.859839 5.751924 4.987315 3.820589 2.451459 18 C 6.429678 5.890143 5.302980 4.367072 2.817369 19 C 5.896773 4.974739 4.499926 3.878085 2.432919 20 C 4.954904 3.927213 3.173987 2.670632 1.470328 21 C 5.504806 4.803839 2.594548 1.468690 1.579009 22 C 6.625059 6.179169 3.870355 2.617946 2.687742 23 C 8.502062 8.398433 6.064359 4.790260 4.901979 24 C 8.810225 8.384716 6.022280 4.833920 4.744005 25 C 10.213154 9.657218 7.297457 6.185317 5.977512 26 C 11.293660 10.883728 8.494774 7.339730 7.187789 27 C 12.586669 12.074056 9.691810 8.585295 8.361796 28 C 12.905838 12.177930 9.853830 8.844151 8.514019 29 C 11.980776 11.102960 8.849884 7.920184 7.527316 30 C 10.616612 9.799970 7.524112 6.552368 6.201304 31 C 14.302704 13.513419 11.209884 10.236608 9.869982 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053925 4.431092 34 H 5.197119 5.480921 4.174464 2.767139 2.219657 35 H 7.490138 6.939128 6.342649 5.371269 3.809837 36 H 5.979200 4.909072 2.751991 2.176829 2.208760 37 H 9.266449 9.315647 7.002667 5.729707 5.880973 38 H 11.218086 11.004237 8.614102 7.404878 7.356876 39 H 13.434295 13.015121 10.615794 9.482713 9.295025 40 H 12.411968 11.377153 9.218696 8.392535 7.928403 41 H 9.945470 8.984395 6.793449 5.917830 5.503896 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639684 3.739517 4.074942 3.652118 2.647954 22 C 3.120766 4.175547 4.701421 4.624035 3.882095 23 C 4.785562 5.663647 6.406493 6.685826 6.159125 24 C 4.868176 5.629297 6.071530 6.229801 5.779769 25 C 6.116057 6.703847 6.959574 7.137234 6.835648 26 C 7.166921 7.728104 8.093891 8.394744 8.127368 27 C 8.372632 8.832764 9.065653 9.361686 9.184374 28 C 8.669449 9.043912 9.054484 9.244668 9.139910 29 C 7.830792 8.192888 8.061843 8.124748 8.018843 30 C 6.527867 6.990482 6.956113 6.995235 6.788736 31 C 10.029775 10.332877 10.260055 10.452328 10.416210 32 H 5.678985 6.343372 7.039247 6.656099 5.813240 33 H 5.513159 6.108092 5.996173 4.905769 3.913851 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393328 4.393467 3.716287 2.719978 37 H 5.619811 6.447355 7.277647 7.658507 7.171680 38 H 7.203189 7.825942 8.373788 8.753981 8.435833 39 H 9.221502 9.674611 9.978331 10.340748 10.172223 40 H 8.333642 8.617226 8.309275 8.278415 8.238861 41 H 5.998336 6.449452 6.271960 6.162948 5.940961 42 H 4.301861 5.233564 5.253074 4.242995 2.943949 43 H 4.682500 5.873573 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446528 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914476 33 H 5.013455 6.460467 8.788292 8.611397 9.788179 34 H 2.957259 3.082348 4.330645 4.711506 6.048860 35 H 4.911962 5.352014 6.820730 6.401367 7.109083 36 H 1.084771 2.124515 4.474397 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760565 4.149338 6.477272 6.206922 7.349712 43 H 3.055406 4.069636 6.033443 6.079950 7.350407 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250633 13.647951 12.780760 11.405862 33 H 11.075541 12.195837 12.177287 11.026015 9.778388 34 H 6.957555 8.235218 8.702338 8.003069 6.681398 35 H 8.179933 9.038542 8.959036 7.997461 7.017690 36 H 6.266682 7.325065 7.300053 6.200670 4.911986 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736904 9.744158 8.637493 7.372427 43 H 8.475212 9.679300 9.902787 8.966616 7.654527 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093439 5.613450 6.080073 0.000000 35 H 10.079141 8.068067 6.990086 4.187498 0.000000 36 H 8.614019 6.907121 4.888414 3.966269 5.163315 37 H 6.629584 9.734657 9.760874 5.038971 7.636615 38 H 4.579474 11.774135 11.296481 6.834159 8.511996 39 H 2.673054 14.055448 13.177913 9.004515 9.926995 40 H 2.673625 13.260592 11.199732 8.624898 8.188856 41 H 4.594424 10.786819 8.888477 6.298112 6.382748 42 H 11.046230 5.198020 2.576386 4.787132 6.238437 43 H 11.257230 4.795941 3.547666 4.770928 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630416 2.244214 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509388 6.336590 4.950424 4.296916 0.000000 41 H 4.093061 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880034 10.713768 8.883987 43 H 3.190410 6.906010 8.539514 10.563583 9.380915 41 42 43 41 H 0.000000 42 H 6.534143 0.000000 43 H 6.999168 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132613329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000020 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2095. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2034 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2095. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 1212. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001079 0.000000005 -0.000000457 2 9 0.000000720 0.000002015 -0.000000385 3 9 0.000001348 -0.000000263 0.000000581 4 8 -0.000000537 -0.000000085 -0.000000211 5 1 -0.000000514 -0.000000033 -0.000000169 6 7 0.000000820 -0.000000362 0.000000332 7 7 -0.000000017 -0.000000172 0.000000099 8 7 0.000000286 -0.000000666 0.000000292 9 7 -0.000000344 -0.000000192 0.000000090 10 7 -0.000000494 -0.000000296 -0.000000074 11 6 0.000000181 -0.000000237 0.000000202 12 6 0.000000856 -0.000000682 0.000000697 13 6 0.000000245 -0.000000796 0.000000300 14 6 0.000000030 -0.000000410 0.000000056 15 6 0.000000671 0.000000330 0.000000200 16 6 0.000000236 0.000000850 -0.000000204 17 6 0.000000520 0.000001414 -0.000000262 18 6 0.000001490 0.000001377 0.000000094 19 6 0.000001485 0.000000522 0.000000391 20 6 0.000001145 0.000000460 0.000000290 21 6 0.000000145 -0.000000231 0.000000089 22 6 -0.000000400 -0.000000121 -0.000000018 23 6 -0.000001173 0.000000201 -0.000000483 24 6 -0.000000704 -0.000000029 -0.000000350 25 6 -0.000000681 -0.000000110 -0.000000250 26 6 -0.000001142 0.000000053 -0.000000490 27 6 -0.000001137 -0.000000020 -0.000000432 28 6 -0.000000587 -0.000000204 -0.000000150 29 6 -0.000000072 -0.000000341 0.000000076 30 6 -0.000000150 -0.000000329 0.000000025 31 6 -0.000000513 -0.000000262 -0.000000106 32 1 0.000000026 0.000000082 -0.000000042 33 1 0.000001244 -0.000000868 0.000000764 34 1 -0.000000165 0.000000875 -0.000000377 35 1 0.000001601 0.000001605 0.000000092 36 1 0.000000421 -0.000000597 0.000000377 37 1 -0.000001629 0.000000300 -0.000000747 38 1 -0.000001603 0.000000211 -0.000000682 39 1 -0.000001515 0.000000114 -0.000000614 40 1 0.000000338 -0.000000507 0.000000305 41 1 0.000000241 -0.000000420 0.000000240 42 1 0.000000602 -0.000001005 0.000000580 43 1 -0.000000192 -0.000001176 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 102 DE= -1.27D-11 DEPred=-4.62D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 Eigenvalues --- 0.00073 0.00219 0.00317 0.00353 0.00942 Eigenvalues --- 0.01229 0.01453 0.01545 0.01646 0.01828 Eigenvalues --- 0.01881 0.01982 0.02003 0.02056 0.02119 Eigenvalues --- 0.02137 0.02173 0.02181 0.02191 0.02216 Eigenvalues --- 0.02232 0.02239 0.02262 0.02343 0.02443 Eigenvalues --- 0.02496 0.02559 0.02604 0.02641 0.02893 Eigenvalues --- 0.03232 0.03908 0.04166 0.05314 0.05679 Eigenvalues --- 0.05721 0.05884 0.06629 0.06716 0.07518 Eigenvalues --- 0.08084 0.08478 0.09223 0.10255 0.12367 Eigenvalues --- 0.12976 0.14478 0.15400 0.15799 0.15872 Eigenvalues --- 0.15966 0.15997 0.16001 0.16020 0.16100 Eigenvalues --- 0.16394 0.17518 0.19349 0.20521 0.21217 Eigenvalues --- 0.21923 0.22286 0.22842 0.22996 0.23910 Eigenvalues --- 0.24088 0.24295 0.24362 0.24692 0.24996 Eigenvalues --- 0.25427 0.25870 0.26215 0.26859 0.28432 Eigenvalues --- 0.29087 0.29898 0.30474 0.31858 0.32322 Eigenvalues --- 0.33203 0.34231 0.34415 0.34960 0.35146 Eigenvalues --- 0.35264 0.35320 0.35377 0.35417 0.35473 Eigenvalues --- 0.35519 0.35630 0.35779 0.35789 0.35877 Eigenvalues --- 0.36005 0.36249 0.36873 0.40383 0.42039 Eigenvalues --- 0.42763 0.42886 0.44464 0.46048 0.46367 Eigenvalues --- 0.46934 0.47825 0.48418 0.48794 0.49636 Eigenvalues --- 0.51388 0.51604 0.51868 0.52977 0.53523 Eigenvalues --- 0.54331 0.56276 0.56954 0.59018 0.60593 Eigenvalues --- 0.64936 0.67711 1.35393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.21693141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35675 0.64325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53970 0.00000 -0.00000 0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 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2.12062 A59 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 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-0.92706 D37 2.85159 0.00000 -0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 -0.00000 -0.00000 -0.00000 1.54332 D39 -0.04050 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 -0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 -0.00000 0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 -0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 -0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 -0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 -0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 -0.00000 -0.00000 2.30848 D52 -0.81888 0.00000 -0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00000 0.00001 0.04939 D54 3.05222 -0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50200 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00000 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 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-0.00000 0.00000 -0.00000 0.00048 D92 -3.14036 -0.00000 -0.00000 0.00000 -0.00000 -3.14036 D93 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.201050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714836 5.283727 7.309065 2 9 0 -1.130381 7.886288 3.768932 3 9 0 3.826246 9.716514 3.933250 4 8 0 3.137655 5.680851 4.877206 5 1 0 3.380831 5.430048 3.960015 6 7 0 5.335959 7.391613 0.973723 7 7 0 4.510261 5.992804 2.527548 8 7 0 5.002904 7.110396 3.114384 9 7 0 2.012575 7.549086 8.470224 10 7 0 -0.431805 9.366587 15.445793 11 6 0 4.730251 6.212086 1.245472 12 6 0 5.485299 7.930083 2.170494 13 6 0 4.930811 7.266232 4.557773 14 6 0 3.525324 6.992679 5.056351 15 6 0 2.377718 8.046679 4.914704 16 6 0 1.039998 7.523714 4.556917 17 6 0 0.084618 8.353339 4.103961 18 6 0 0.277526 9.784774 4.203515 19 6 0 1.553404 10.216479 4.185618 20 6 0 2.587007 9.398803 4.376353 21 6 0 3.030345 7.621059 6.288091 22 6 0 2.280744 6.932600 7.358753 23 6 0 1.075185 5.487425 8.887489 24 6 0 1.326180 6.745624 9.353968 25 6 0 0.940860 7.293138 10.667806 26 6 0 0.253349 6.519235 11.609341 27 6 0 -0.101860 7.047243 12.837602 28 6 0 0.228716 8.370370 13.146678 29 6 0 0.915522 9.153467 12.215210 30 6 0 1.265681 8.614946 10.988957 31 6 0 -0.136862 8.921815 14.418777 32 1 0 4.443842 5.496621 0.488051 33 1 0 5.924460 8.890479 2.396119 34 1 0 0.834948 6.468729 4.676340 35 1 0 -0.580595 10.403724 4.459099 36 1 0 3.635163 8.426720 6.690379 37 1 0 0.561166 4.674032 9.376905 38 1 0 -0.009986 5.491708 11.387299 39 1 0 -0.634257 6.439776 13.560118 40 1 0 1.171517 10.178979 12.455119 41 1 0 1.797536 9.215116 10.261757 42 1 0 5.269812 8.266268 4.808496 43 1 0 5.592498 6.534139 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309629 0.981466 0.000000 6 N 7.595542 7.061972 4.055021 4.795458 4.072861 7 N 5.583914 6.078088 4.038550 2.739024 1.908996 8 N 5.634133 6.216722 2.974376 2.937736 2.483905 9 N 2.562965 5.665159 5.345211 4.203081 5.167633 10 N 9.353297 11.791030 12.279743 11.748223 12.726179 11 C 6.835330 6.596802 4.508036 4.001007 3.130696 12 C 6.901051 6.806184 3.008505 4.230457 3.725768 13 C 4.673588 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715680 3.693951 2.418643 2.485166 2.960477 16 C 3.612100 2.337290 3.600070 2.810497 3.196753 17 C 4.727877 1.344100 3.985870 4.130513 4.408103 18 C 5.654177 2.403189 3.559650 5.047413 5.352890 19 C 5.840721 3.578564 2.340826 4.853871 5.128383 20 C 5.127897 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871155 3.251102 2.401358 3.216102 22 C 1.743991 5.043025 4.676838 2.908479 3.875471 23 C 1.715246 6.067840 7.070927 4.513709 5.440523 24 C 2.543586 6.207128 6.667886 4.945360 5.920056 25 C 3.989726 7.227470 7.717023 6.399721 7.376925 26 C 4.706889 8.078091 9.050445 7.371822 8.335446 27 C 6.080715 9.165295 10.091705 8.702264 9.672436 28 C 6.768577 9.488076 9.982062 9.169493 10.147713 29 C 6.299528 8.782430 8.796602 8.416843 9.385619 30 C 4.984011 7.642043 7.586366 7.033257 8.001466 31 C 8.198321 10.746096 11.237617 10.595654 11.573776 32 H 7.349764 6.895408 5.482546 4.583093 3.631660 33 H 7.407201 7.256983 2.729031 4.921766 4.570602 34 H 3.018223 2.587543 4.477516 2.442040 2.841391 35 H 6.293304 2.667599 4.490994 6.025424 6.378043 36 H 3.734813 5.615810 3.049892 3.327898 4.061972 37 H 2.445127 6.680515 8.106833 5.281976 6.153435 38 H 4.432862 8.064045 9.387678 7.233584 8.164925 39 H 6.777194 9.909887 11.104489 9.497171 10.454782 40 H 7.123241 9.273888 8.937768 9.029043 9.979990 41 H 4.917423 7.245361 6.664613 6.578779 7.519675 42 H 5.271267 6.495194 2.225568 3.351894 3.511740 43 H 4.669693 6.972017 3.800553 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631429 6.149759 0.000000 10 N 15.703771 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317391 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971079 3.803242 3.318038 3.608692 10.979045 16 C 5.595713 4.301714 4.237494 4.032434 11.141365 17 C 6.188690 5.257710 5.168531 4.840258 11.398707 18 C 6.461154 5.924858 5.537842 5.119913 11.272394 19 C 5.709979 5.415868 4.763858 5.067906 11.465379 20 C 4.812841 4.326409 3.558923 4.528931 11.473743 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458342 5.386331 26 C 11.819913 10.043774 9.750489 3.742930 4.826511 27 C 13.055270 11.343752 10.981966 4.878183 3.505835 28 C 13.237171 11.694030 11.181561 5.072068 2.591268 29 C 12.207187 10.805680 10.183608 4.219299 3.506762 30 C 10.879734 9.433894 8.845304 2.835123 4.828024 31 C 14.596669 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201316 33 H 2.148521 3.227035 2.129288 7.348261 14.523181 34 H 5.900863 4.283893 4.497033 4.116738 11.224231 35 H 7.498418 7.007419 6.620403 5.564406 11.036541 36 H 6.053454 4.900909 4.048600 2.563373 9.699528 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858808 9.958861 9.807668 4.102790 5.627077 39 H 13.963051 12.181274 11.888678 5.843227 3.487547 40 H 12.527347 11.279536 10.552016 4.848000 3.489234 41 H 10.105106 8.806824 8.111052 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151258 2.777279 2.083056 5.069454 12.363616 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728996 4.147450 2.693470 1.564603 0.000000 16 C 5.128742 5.061704 3.899323 2.590035 1.480202 17 C 5.859848 5.751938 4.987317 3.820590 2.451459 18 C 6.429686 5.890157 5.302981 4.367072 2.817369 19 C 5.896777 4.974749 4.499926 3.878084 2.432918 20 C 4.954904 3.927219 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901978 24 C 8.810225 8.384719 6.022282 4.833920 4.744001 25 C 10.213155 9.657222 7.297461 6.185318 5.977505 26 C 11.293661 10.883732 8.494779 7.339731 7.187781 27 C 12.586670 12.074061 9.691816 8.585296 8.361788 28 C 12.905839 12.177935 9.853836 8.844153 8.514011 29 C 11.980777 11.102966 8.849890 7.920185 7.527310 30 C 10.616613 9.799974 7.524117 6.552370 6.201299 31 C 14.302705 13.513425 11.209891 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053928 4.431100 34 H 5.197125 5.480929 4.174465 2.767139 2.219658 35 H 7.490148 6.939142 6.342648 5.371268 3.809837 36 H 5.979200 4.909075 2.751989 2.176829 2.208761 37 H 9.266449 9.315648 7.002666 5.729706 5.880973 38 H 11.218086 11.004241 8.614107 7.404879 7.356868 39 H 13.434295 13.015126 10.615801 9.482714 9.295016 40 H 12.411970 11.377159 9.218701 8.392537 7.928397 41 H 9.945471 8.984399 6.793452 5.917831 5.503893 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120761 4.175541 4.701415 4.624031 3.882095 23 C 4.785558 5.663641 6.406487 6.685823 6.159126 24 C 4.868165 5.629281 6.071514 6.229792 5.779766 25 C 6.116042 6.703823 6.959549 7.137219 6.835643 26 C 7.166902 7.728075 8.093862 8.394726 8.127361 27 C 8.372611 8.832732 9.065620 9.361665 9.184366 28 C 8.669429 9.043881 9.054451 9.244647 9.139902 29 C 7.830776 8.192861 8.061814 8.124730 8.018836 30 C 6.527853 6.990459 6.956089 6.995221 6.788731 31 C 10.029754 10.332843 10.260019 10.452305 10.416202 32 H 5.678990 6.343381 7.039255 6.656102 5.813239 33 H 5.513171 6.108109 5.996190 4.905784 3.913862 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478787 4.393326 4.393464 3.716286 2.719981 37 H 5.619809 6.447351 7.277644 7.658506 7.171681 38 H 7.203169 7.825912 8.373759 8.753962 8.435825 39 H 9.221480 9.674576 9.978296 10.340725 10.172214 40 H 8.333626 8.617201 8.309247 8.278398 8.238856 41 H 5.998325 6.449434 6.271941 6.162937 5.940958 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013459 6.460471 8.788295 8.611402 9.788185 34 H 2.957258 3.082343 4.330640 4.711495 6.048845 35 H 4.911957 5.352005 6.820721 6.401346 7.109052 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206925 7.349716 43 H 3.055405 4.069636 6.033442 6.079954 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647950 12.780760 11.405862 33 H 11.075548 12.195844 12.177295 11.026023 9.778395 34 H 6.957536 8.235198 8.702319 8.003053 6.681385 35 H 8.179895 9.038499 8.958992 7.997423 7.017657 36 H 6.266686 7.325069 7.300057 6.200674 4.911990 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736911 9.744166 8.637499 7.372431 43 H 8.475221 9.679311 9.902798 8.966624 7.654534 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093419 5.613455 6.080083 0.000000 35 H 10.079094 8.068077 6.990103 4.187498 0.000000 36 H 8.614024 6.907121 4.888418 3.966268 5.163310 37 H 6.629583 9.734657 9.760877 5.038968 7.636609 38 H 4.579474 11.774134 11.296487 6.834139 8.511960 39 H 2.673054 14.055446 13.177921 9.004494 9.926949 40 H 2.673625 13.260592 11.199740 8.624884 8.188818 41 H 4.594424 10.786819 8.888484 6.298102 6.382722 42 H 11.046238 5.198020 2.576386 4.787132 6.238435 43 H 11.257242 4.795943 3.547661 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509392 6.336590 4.950424 4.296916 0.000000 41 H 4.093064 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479697 8.880040 10.713776 8.883993 43 H 3.190407 6.906008 8.539525 10.563596 9.380923 41 42 43 41 H 0.000000 42 H 6.534147 0.000000 43 H 6.999172 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135471394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000019 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2467. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2837 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2455. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2716 90. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001109 0.000000199 -0.000000462 2 9 0.000000582 0.000001964 -0.000000466 3 9 0.000001331 -0.000000227 0.000000668 4 8 -0.000000532 -0.000000059 -0.000000184 5 1 -0.000000507 -0.000000035 -0.000000169 6 7 0.000000760 -0.000000386 0.000000447 7 7 -0.000000006 -0.000000328 0.000000081 8 7 0.000000382 -0.000000597 0.000000347 9 7 -0.000000144 -0.000000204 -0.000000043 10 7 -0.000000474 -0.000000278 0.000000014 11 6 0.000000258 -0.000000157 0.000000125 12 6 0.000000801 -0.000000635 0.000000515 13 6 0.000000169 -0.000000803 0.000000353 14 6 0.000000021 -0.000000292 0.000000145 15 6 0.000000429 0.000000310 0.000000083 16 6 0.000000356 0.000000893 -0.000000140 17 6 0.000000765 0.000001384 -0.000000168 18 6 0.000001319 0.000001237 0.000000059 19 6 0.000001625 0.000000775 0.000000354 20 6 0.000001204 0.000000156 0.000000385 21 6 0.000000105 -0.000000291 0.000000140 22 6 -0.000000348 -0.000000138 -0.000000160 23 6 -0.000001254 0.000000125 -0.000000542 24 6 -0.000000743 -0.000000077 -0.000000232 25 6 -0.000000686 -0.000000089 -0.000000229 26 6 -0.000001170 0.000000025 -0.000000433 27 6 -0.000001069 0.000000040 -0.000000381 28 6 -0.000000577 -0.000000194 -0.000000107 29 6 -0.000000148 -0.000000364 0.000000127 30 6 -0.000000172 -0.000000268 0.000000040 31 6 -0.000000494 -0.000000328 -0.000000301 32 1 0.000000041 0.000000076 -0.000000008 33 1 0.000001223 -0.000000884 0.000000781 34 1 -0.000000162 0.000000980 -0.000000389 35 1 0.000001582 0.000001628 0.000000039 36 1 0.000000383 -0.000000620 0.000000349 37 1 -0.000001653 0.000000287 -0.000000727 38 1 -0.000001562 0.000000187 -0.000000673 39 1 -0.000001451 0.000000094 -0.000000609 40 1 0.000000307 -0.000000509 0.000000275 41 1 0.000000196 -0.000000395 0.000000199 42 1 0.000000606 -0.000001013 0.000000570 43 1 -0.000000184 -0.000001194 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000049 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 103 DE= 2.68D-11 DEPred=-8.20D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 Eigenvalues --- 0.00087 0.00231 0.00271 0.00367 0.00960 Eigenvalues --- 0.01212 0.01410 0.01555 0.01634 0.01830 Eigenvalues --- 0.01882 0.01986 0.01998 0.02056 0.02119 Eigenvalues --- 0.02130 0.02153 0.02174 0.02184 0.02213 Eigenvalues --- 0.02232 0.02239 0.02261 0.02337 0.02440 Eigenvalues --- 0.02492 0.02557 0.02598 0.02638 0.02856 Eigenvalues --- 0.03229 0.03851 0.04498 0.05278 0.05658 Eigenvalues --- 0.05744 0.05884 0.06604 0.06716 0.07518 Eigenvalues --- 0.08025 0.08485 0.09198 0.10135 0.12430 Eigenvalues --- 0.13035 0.14367 0.15536 0.15816 0.15884 Eigenvalues --- 0.15960 0.15997 0.16002 0.16019 0.16106 Eigenvalues --- 0.16432 0.17480 0.19164 0.20452 0.21212 Eigenvalues --- 0.21995 0.22361 0.22847 0.22958 0.23972 Eigenvalues --- 0.24083 0.24309 0.24394 0.24705 0.24997 Eigenvalues --- 0.25416 0.25842 0.26231 0.27086 0.28562 Eigenvalues --- 0.28973 0.29873 0.30750 0.31843 0.32277 Eigenvalues --- 0.33198 0.34072 0.34397 0.34964 0.35129 Eigenvalues --- 0.35276 0.35320 0.35381 0.35427 0.35475 Eigenvalues --- 0.35521 0.35630 0.35790 0.35797 0.35929 Eigenvalues --- 0.36001 0.36248 0.36834 0.40407 0.42382 Eigenvalues --- 0.42764 0.43238 0.43993 0.46049 0.46390 Eigenvalues --- 0.46918 0.47918 0.48425 0.49238 0.49802 Eigenvalues --- 0.51445 0.51651 0.51928 0.52966 0.53760 Eigenvalues --- 0.54444 0.56304 0.57134 0.58999 0.60653 Eigenvalues --- 0.64925 0.67763 1.32567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.92280489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47594 0.52406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 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1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 -0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 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-0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 0.00000 0.00000 -0.00000 0.00000 -3.14036 D93 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D100 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D104 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.161394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714810 5.283736 7.309057 2 9 0 -1.130376 7.886279 3.768899 3 9 0 3.826245 9.716518 3.933258 4 8 0 3.137654 5.680853 4.877209 5 1 0 3.380837 5.430047 3.960020 6 7 0 5.335961 7.391614 0.973732 7 7 0 4.510276 5.992800 2.527558 8 7 0 5.002908 7.110398 3.114393 9 7 0 2.012569 7.549088 8.470225 10 7 0 -0.431775 9.366578 15.445810 11 6 0 4.730264 6.212082 1.245482 12 6 0 5.485295 7.930088 2.170502 13 6 0 4.930808 7.266236 4.557781 14 6 0 3.525320 6.992681 5.056354 15 6 0 2.377713 8.046680 4.914698 16 6 0 1.039997 7.523712 4.556902 17 6 0 0.084619 8.353334 4.103937 18 6 0 0.277523 9.784769 4.203489 19 6 0 1.553400 10.216478 4.185603 20 6 0 2.587002 9.398804 4.376348 21 6 0 3.030334 7.621064 6.288090 22 6 0 2.280731 6.932605 7.358750 23 6 0 1.075164 5.487433 8.887483 24 6 0 1.326170 6.745628 9.353967 25 6 0 0.940858 7.293138 10.667809 26 6 0 0.253349 6.519236 11.609345 27 6 0 -0.101852 7.047241 12.837609 28 6 0 0.228731 8.370365 13.146687 29 6 0 0.915535 9.153462 12.215219 30 6 0 1.265686 8.614944 10.988962 31 6 0 -0.136839 8.921808 14.418790 32 1 0 4.443864 5.496612 0.488062 33 1 0 5.924446 8.890489 2.396125 34 1 0 0.834948 6.468727 4.676326 35 1 0 -0.580602 10.403718 4.459064 36 1 0 3.635148 8.426726 6.690379 37 1 0 0.561140 4.674041 9.376897 38 1 0 -0.009991 5.491710 11.387301 39 1 0 -0.634248 6.439773 13.560126 40 1 0 1.171535 10.178973 12.455129 41 1 0 1.797540 9.215115 10.261762 42 1 0 5.269808 8.266272 4.808504 43 1 0 5.592495 6.534144 5.027359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234600 0.000000 3 F 5.958500 5.286292 0.000000 4 O 2.845360 4.930348 4.201403 0.000000 5 H 3.743407 5.140102 4.309633 0.981466 0.000000 6 N 7.595540 7.061953 4.055024 4.795455 4.072859 7 N 5.583917 6.078088 4.038560 2.739025 1.908997 8 N 5.634136 6.216715 2.974380 2.937735 2.483904 9 N 2.562965 5.665180 5.345207 4.203080 5.167633 10 N 9.353297 11.791080 12.279741 11.748222 12.726179 11 C 6.835329 6.596793 4.508044 4.001006 3.130695 12 C 6.901049 6.806166 3.008502 4.230454 3.725765 13 C 4.673593 6.143676 2.759342 2.414721 2.476150 14 C 3.357546 4.912389 2.961618 1.379591 1.914327 15 C 3.715676 3.693951 2.418642 2.485166 2.960478 16 C 3.612093 2.337290 3.600071 2.810496 3.196753 17 C 4.727870 1.344100 3.985871 4.130512 4.408103 18 C 5.654170 2.403188 3.559650 5.047412 5.352890 19 C 5.840716 3.578564 2.340826 4.853871 5.128385 20 C 5.127893 4.059019 1.353881 3.791733 4.068726 21 C 2.869856 4.871157 3.251098 2.401358 3.216102 22 C 1.743991 5.043033 4.676834 2.908479 3.875471 23 C 1.715246 6.067848 7.070923 4.513710 5.440524 24 C 2.543586 6.207148 6.667882 4.945360 5.920057 25 C 3.989726 7.227502 7.717020 6.399721 7.376925 26 C 4.706889 8.078124 9.050442 7.371822 8.335447 27 C 6.080716 9.165334 10.091702 8.702263 9.672436 28 C 6.768577 9.488120 9.982059 9.169492 10.147713 29 C 6.299528 8.782473 8.796598 8.416842 9.385618 30 C 4.984011 7.642080 7.586362 7.033256 8.001466 31 C 8.198321 10.746144 11.237614 10.595653 11.573776 32 H 7.349763 6.895401 5.482557 4.583093 3.631660 33 H 7.407199 7.256959 2.729019 4.921762 4.570598 34 H 3.018217 2.587543 4.477517 2.442039 2.841390 35 H 6.293298 2.667598 4.490993 6.025423 6.378044 36 H 3.734815 5.615813 3.049885 3.327898 4.061972 37 H 2.445126 6.680519 8.106829 5.281977 6.153436 38 H 4.432862 8.064073 9.387676 7.233585 8.164926 39 H 6.777194 9.909926 11.104487 9.497171 10.454782 40 H 7.123241 9.273933 8.937765 9.029041 9.979989 41 H 4.917423 7.245396 6.664608 6.578778 7.519674 42 H 5.271271 6.495193 2.225565 3.351894 3.511739 43 H 4.669701 6.972015 3.800552 2.603247 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201655 6.631430 6.149757 0.000000 10 N 15.703767 14.236834 13.663453 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203576 14.605102 13 C 3.609055 2.433165 1.453565 4.889105 12.317382 14 C 4.483901 2.892180 2.443017 3.775251 11.368147 15 C 4.971073 3.803247 3.318038 3.608698 10.979055 16 C 5.595701 4.301717 4.237491 4.032448 11.141390 17 C 6.188674 5.257712 5.168526 4.840276 11.398746 18 C 6.461139 5.924860 5.537838 5.119931 11.272434 19 C 5.709969 5.415873 4.763857 5.067918 11.465405 20 C 4.812836 4.326415 3.558923 4.528935 11.473754 21 C 5.797497 4.356957 3.771496 2.408888 9.944689 22 C 7.093207 5.403195 5.045436 1.298976 8.870312 23 C 9.187370 7.245966 7.168665 2.302879 7.767257 24 C 9.312576 7.570016 7.251465 1.377567 6.860779 25 C 10.644330 8.983056 8.578329 2.458342 5.386331 26 C 11.819910 10.043775 9.750487 3.742930 4.826511 27 C 13.055267 11.343752 10.981962 4.878183 3.505835 28 C 13.237167 11.694030 11.181557 5.072068 2.591268 29 C 12.207183 10.805680 10.183603 4.219299 3.506762 30 C 10.879730 9.433894 8.845300 2.835123 4.828024 31 C 14.596665 13.098708 12.549406 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201318 33 H 2.148521 3.227035 2.129287 7.348253 14.523170 34 H 5.900852 4.283894 4.497029 4.116751 11.224255 35 H 7.498403 7.007422 6.620399 5.564428 11.036593 36 H 6.053452 4.900911 4.048601 2.563369 9.699523 37 H 10.039786 8.015499 8.055066 3.345831 7.735469 38 H 11.858806 9.958862 9.807666 4.102790 5.627077 39 H 13.963048 12.181275 11.888675 5.843227 3.487547 40 H 12.527343 11.279535 10.552011 4.847999 3.489235 41 H 10.105102 8.806824 8.111048 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119035 43 H 4.151260 2.777274 2.083055 5.069449 12.363601 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539145 0.000000 14 C 4.072342 3.612253 1.516181 0.000000 15 C 4.728995 4.147442 2.693470 1.564603 0.000000 16 C 5.128738 5.061692 3.899322 2.590035 1.480202 17 C 5.859842 5.751922 4.987315 3.820589 2.451459 18 C 6.429682 5.890141 5.302980 4.367072 2.817369 19 C 5.896776 4.974737 4.499926 3.878085 2.432919 20 C 4.954906 3.927211 3.173987 2.670632 1.470328 21 C 5.504806 4.803838 2.594548 1.468690 1.579009 22 C 6.625060 6.179169 3.870355 2.617946 2.687742 23 C 8.502062 8.398432 6.064359 4.790260 4.901979 24 C 8.810225 8.384715 6.022280 4.833920 4.744005 25 C 10.213154 9.657217 7.297456 6.185317 5.977512 26 C 11.293661 10.883727 8.494775 7.339730 7.187788 27 C 12.586669 12.074055 9.691810 8.585295 8.361796 28 C 12.905839 12.177929 9.853829 8.844151 8.514020 29 C 11.980777 11.102959 8.849882 7.920183 7.527319 30 C 10.616612 9.799968 7.524110 6.552368 6.201307 31 C 14.302704 13.513418 11.209883 10.236608 9.869983 32 H 1.080558 3.136397 4.464448 4.894000 5.510620 33 H 3.150224 1.079874 2.880671 4.053923 4.431088 34 H 5.197119 5.480918 4.174464 2.767139 2.219658 35 H 7.490142 6.939126 6.342648 5.371269 3.809837 36 H 5.979200 4.909072 2.751990 2.176829 2.208760 37 H 9.266448 9.315646 7.002667 5.729707 5.880973 38 H 11.218086 11.004237 8.614104 7.404879 7.356873 39 H 13.434295 13.015121 10.615795 9.482713 9.295024 40 H 12.411969 11.377151 9.218692 8.392535 7.928407 41 H 9.945470 8.984393 6.793445 5.917829 5.503901 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892269 3.181475 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639684 3.739517 4.074942 3.652117 2.647954 22 C 3.120766 4.175547 4.701420 4.624035 3.882095 23 C 4.785561 5.663646 6.406491 6.685825 6.159125 24 C 4.868176 5.629297 6.071529 6.229801 5.779769 25 C 6.116058 6.703848 6.959573 7.137234 6.835649 26 C 7.166919 7.728100 8.093886 8.394741 8.127367 27 C 8.372631 8.832762 9.065650 9.361684 9.184374 28 C 8.669451 9.043915 9.054486 9.244669 9.139911 29 C 7.830797 8.192895 8.061850 8.124753 8.018846 30 C 6.527872 6.990489 6.956120 6.995240 6.788739 31 C 10.029778 10.332879 10.260057 10.452329 10.416212 32 H 5.678988 6.343377 7.039253 6.656104 5.813244 33 H 5.513155 6.108087 5.996168 4.905764 3.913846 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393328 4.393466 3.716287 2.719979 37 H 5.619811 6.447354 7.277645 7.658506 7.171679 38 H 7.203183 7.825934 8.373779 8.753975 8.435829 39 H 9.221499 9.674605 9.978325 10.340744 10.172221 40 H 8.333649 8.617236 8.309285 8.278423 8.238866 41 H 5.998344 6.449463 6.271971 6.162957 5.940967 42 H 4.301861 5.233563 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446528 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344901 9.049779 9.480735 10.914477 33 H 5.013453 6.460465 8.788290 8.611395 9.788177 34 H 2.957260 3.082348 4.330645 4.711507 6.048862 35 H 4.911961 5.352012 6.820727 6.401365 7.109083 36 H 1.084771 2.124515 4.474397 3.905403 4.936007 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477273 6.206922 7.349711 43 H 3.055406 4.069636 6.033443 6.079950 7.350406 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647952 12.780762 11.405863 33 H 11.075540 12.195836 12.177285 11.026012 9.778385 34 H 6.957554 8.235218 8.702341 8.003075 6.681404 35 H 8.179926 9.038537 8.959037 7.997468 7.017696 36 H 6.266682 7.325065 7.300052 6.200669 4.911984 37 H 2.912611 4.248313 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629510 9.736904 9.744157 8.637490 7.372424 43 H 8.475213 9.679301 9.902786 8.966611 7.654523 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464197 4.165480 0.000000 34 H 10.093442 5.613452 6.080069 0.000000 35 H 10.079143 8.068074 6.990081 4.187498 0.000000 36 H 8.614019 6.907122 4.888413 3.966270 5.163314 37 H 6.629584 9.734657 9.760873 5.038971 7.636612 38 H 4.579474 11.774135 11.296481 6.834154 8.511985 39 H 2.673054 14.055448 13.177912 9.004514 9.926986 40 H 2.673625 13.260593 11.199728 8.624906 8.188868 41 H 4.594424 10.786820 8.888474 6.298120 6.382761 42 H 11.046228 5.198020 2.576386 4.787132 6.238436 43 H 11.257228 4.795940 3.547667 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509385 6.336590 4.950424 4.296916 0.000000 41 H 4.093059 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479699 8.880037 10.713770 8.883983 43 H 3.190409 6.906011 8.539519 10.563586 9.380908 41 42 43 41 H 0.000000 42 H 6.534139 0.000000 43 H 6.999161 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196592 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132073116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000016 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 1212. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000994 0.000000147 -0.000000469 2 9 0.000000574 0.000001995 -0.000000408 3 9 0.000001360 -0.000000232 0.000000559 4 8 -0.000000551 -0.000000076 -0.000000060 5 1 -0.000000507 -0.000000046 -0.000000272 6 7 0.000000788 -0.000000455 0.000000502 7 7 -0.000000173 -0.000000295 0.000000101 8 7 0.000000335 -0.000000637 0.000000315 9 7 -0.000000323 -0.000000204 -0.000000081 10 7 -0.000000494 -0.000000328 -0.000000183 11 6 0.000000251 -0.000000045 0.000000070 12 6 0.000000950 -0.000000665 0.000000514 13 6 0.000000240 -0.000000821 0.000000409 14 6 0.000000025 -0.000000325 0.000000035 15 6 0.000000469 0.000000247 0.000000166 16 6 0.000000320 0.000000834 -0.000000212 17 6 0.000000805 0.000001405 -0.000000153 18 6 0.000001337 0.000001315 0.000000103 19 6 0.000001494 0.000000665 0.000000397 20 6 0.000001228 0.000000313 0.000000313 21 6 0.000000062 -0.000000280 0.000000109 22 6 -0.000000363 -0.000000116 -0.000000056 23 6 -0.000001205 0.000000104 -0.000000447 24 6 -0.000000718 -0.000000016 -0.000000299 25 6 -0.000000688 -0.000000122 -0.000000222 26 6 -0.000001154 0.000000039 -0.000000419 27 6 -0.000001119 -0.000000111 -0.000000512 28 6 -0.000000572 -0.000000193 -0.000000208 29 6 -0.000000077 -0.000000354 -0.000000010 30 6 -0.000000139 -0.000000247 0.000000048 31 6 -0.000000551 -0.000000182 0.000000101 32 1 0.000000005 0.000000102 -0.000000004 33 1 0.000001263 -0.000000912 0.000000750 34 1 -0.000000157 0.000000994 -0.000000372 35 1 0.000001604 0.000001618 0.000000096 36 1 0.000000429 -0.000000619 0.000000357 37 1 -0.000001638 0.000000278 -0.000000724 38 1 -0.000001563 0.000000194 -0.000000667 39 1 -0.000001496 0.000000097 -0.000000589 40 1 0.000000305 -0.000000473 0.000000294 41 1 0.000000212 -0.000000410 0.000000236 42 1 0.000000614 -0.000001004 0.000000565 43 1 -0.000000187 -0.000001175 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000064 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 104 DE= -4.05D-11 DEPred=-1.16D-11 R= 3.48D+00 Trust test= 3.48D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 Eigenvalues --- 0.00069 0.00223 0.00247 0.00406 0.00908 Eigenvalues --- 0.01226 0.01489 0.01551 0.01631 0.01827 Eigenvalues --- 0.01885 0.01978 0.02002 0.02044 0.02119 Eigenvalues --- 0.02140 0.02168 0.02174 0.02187 0.02215 Eigenvalues --- 0.02231 0.02240 0.02257 0.02329 0.02443 Eigenvalues --- 0.02491 0.02557 0.02598 0.02640 0.02874 Eigenvalues --- 0.03246 0.03871 0.04521 0.05270 0.05666 Eigenvalues --- 0.05733 0.05896 0.06631 0.06726 0.07513 Eigenvalues --- 0.08031 0.08482 0.09198 0.10239 0.12499 Eigenvalues --- 0.13196 0.14365 0.15461 0.15813 0.15864 Eigenvalues --- 0.15963 0.15997 0.16001 0.16020 0.16095 Eigenvalues --- 0.16411 0.17502 0.19191 0.20576 0.21211 Eigenvalues --- 0.21994 0.22534 0.22845 0.23086 0.23902 Eigenvalues --- 0.24077 0.24280 0.24377 0.24700 0.24992 Eigenvalues --- 0.25394 0.25841 0.26263 0.27420 0.28459 Eigenvalues --- 0.28987 0.29850 0.30665 0.31839 0.32287 Eigenvalues --- 0.33190 0.34184 0.34386 0.34970 0.35133 Eigenvalues --- 0.35305 0.35310 0.35378 0.35426 0.35473 Eigenvalues --- 0.35520 0.35627 0.35792 0.35815 0.35923 Eigenvalues --- 0.36004 0.36248 0.36899 0.40414 0.42232 Eigenvalues --- 0.42759 0.42832 0.45037 0.46053 0.46460 Eigenvalues --- 0.46907 0.47841 0.48446 0.49101 0.49644 Eigenvalues --- 0.51315 0.51635 0.51867 0.52982 0.53479 Eigenvalues --- 0.54361 0.56279 0.56908 0.59016 0.60580 Eigenvalues --- 0.64917 0.67819 1.32062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.97950043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95258 0.04742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24134 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 0.00000 2.98390 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64279 R39 2.61411 -0.00000 -0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55330 A2 1.86995 -0.00000 -0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00539 A24 2.12777 0.00000 -0.00000 -0.00000 -0.00000 2.12776 A25 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 -0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 0.00000 -0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 -0.00001 -0.00001 2.08120 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 -0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 -0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 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A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 -0.00000 -0.00001 -0.00001 3.12656 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 -0.00000 -0.00001 -0.00001 3.13886 D5 -0.81197 -0.00000 -0.00000 -0.00000 -0.00000 -0.81197 D6 1.73867 0.00000 -0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 -0.00000 0.00000 -0.00000 2.95992 D8 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 -0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 -0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 0.00001 0.00001 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 -0.00000 -0.00001 -0.00001 -3.13009 D19 0.00831 0.00000 -0.00000 -0.00001 -0.00001 0.00829 D20 -0.87345 0.00000 0.00000 0.00001 0.00001 -0.87344 D21 -3.02866 0.00000 0.00000 0.00001 0.00001 -3.02865 D22 1.18402 0.00000 0.00000 0.00001 0.00001 1.18404 D23 2.24967 0.00000 0.00000 0.00002 0.00003 2.24969 D24 0.09446 0.00000 0.00000 0.00003 0.00003 0.09449 D25 -1.97604 0.00000 0.00000 0.00003 0.00003 -1.97602 D26 -0.00823 -0.00000 -0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 0.00001 0.00001 -3.12647 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00001 0.00001 -3.14022 D30 1.14688 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 -0.00000 -0.00001 -0.00001 -1.35766 D32 -2.66592 0.00000 -0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 0.00000 -0.00000 -0.00001 -0.00001 -3.02296 D34 0.75569 0.00000 -0.00000 -0.00001 -0.00001 0.75568 D35 -0.55257 0.00000 -0.00000 -0.00000 -0.00000 -0.55258 D36 -0.92706 0.00000 -0.00000 -0.00000 -0.00000 -0.92707 D37 2.85159 0.00000 -0.00000 -0.00001 -0.00001 2.85158 D38 1.54332 0.00000 -0.00000 -0.00000 -0.00000 1.54332 D39 -0.04050 0.00000 0.00000 0.00001 0.00001 -0.04048 D40 -2.56441 0.00000 0.00000 0.00001 0.00001 -2.56440 D41 2.45189 0.00000 0.00000 0.00001 0.00001 2.45190 D42 -0.07203 -0.00000 0.00000 0.00001 0.00001 -0.07202 D43 0.09913 0.00000 -0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 -0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 -0.00000 -0.00001 -0.00001 -2.35890 D46 0.21241 0.00000 -0.00000 -0.00000 -0.00000 0.21240 D47 -2.86200 -0.00000 -0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 -0.00000 -0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 -0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 -0.00000 -0.00001 -0.00001 2.88825 D51 2.30849 -0.00000 -0.00000 -0.00001 -0.00001 2.30847 D52 -0.81889 -0.00000 -0.00000 -0.00001 -0.00001 -0.81890 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04940 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50200 0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50084 D57 1.21320 0.00000 0.00000 0.00002 0.00002 1.21321 D58 -2.06716 0.00000 0.00000 0.00002 0.00002 -2.06714 D59 -0.20897 0.00000 0.00000 0.00001 0.00001 -0.20896 D60 -2.56304 0.00000 0.00000 0.00001 0.00001 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00000 0.00006 0.00006 -0.10100 D76 3.01424 0.00000 0.00000 0.00005 0.00005 3.01429 D77 1.23575 0.00000 0.00000 0.00005 0.00005 1.23580 D78 -1.93213 0.00000 0.00000 0.00005 0.00005 -1.93209 D79 -2.69643 0.00000 0.00000 0.00005 0.00005 -2.69638 D80 0.41887 0.00000 0.00000 0.00004 0.00004 0.41891 D81 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00001 -0.00001 -3.13554 D83 3.14116 0.00000 -0.00000 0.00001 0.00001 3.14117 D84 -0.00039 -0.00000 -0.00000 0.00001 0.00001 -0.00039 D85 -3.13154 -0.00000 -0.00000 0.00007 0.00007 -3.13146 D86 0.01008 0.00000 -0.00000 0.00008 0.00008 0.01015 D87 0.01001 0.00000 -0.00000 0.00008 0.00008 0.01009 D88 -3.13156 0.00000 -0.00000 0.00008 0.00008 -3.13148 D89 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D90 0.00126 0.00000 -0.00000 0.00001 0.00001 0.00127 D91 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14036 -0.00000 -0.00000 0.00001 0.00001 -3.14035 D93 3.14143 -0.00000 -0.00000 -0.00001 -0.00001 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14039 0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-4.855953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714877 5.283701 7.309076 2 9 0 -1.130382 7.886368 3.769018 3 9 0 3.826280 9.716499 3.933250 4 8 0 3.137640 5.680841 4.877185 5 1 0 3.380802 5.430046 3.959989 6 7 0 5.335942 7.391603 0.973702 7 7 0 4.510221 5.992801 2.527521 8 7 0 5.002891 7.110378 3.114363 9 7 0 2.012591 7.549070 8.470223 10 7 0 -0.431894 9.366618 15.445743 11 6 0 4.730210 6.212087 1.245445 12 6 0 5.485299 7.930061 2.170477 13 6 0 4.930815 7.266200 4.557753 14 6 0 3.525331 6.992660 5.056344 15 6 0 2.377743 8.046682 4.914720 16 6 0 1.040006 7.523745 4.556952 17 6 0 0.084632 8.353393 4.104027 18 6 0 0.277569 9.784824 4.203596 19 6 0 1.553454 10.216505 4.185676 20 6 0 2.587045 9.398808 4.376379 21 6 0 3.030378 7.621036 6.288097 22 6 0 2.280772 6.932580 7.358757 23 6 0 1.075217 5.487405 8.887495 24 6 0 1.326198 6.745609 9.353968 25 6 0 0.940861 7.293130 10.667798 26 6 0 0.253434 6.519200 11.609371 27 6 0 -0.101798 7.047218 12.837622 28 6 0 0.228672 8.370381 13.146649 29 6 0 0.915396 9.153506 12.215144 30 6 0 1.265579 8.614974 10.988902 31 6 0 -0.136931 8.921837 14.418736 32 1 0 4.443782 5.496634 0.488020 33 1 0 5.924480 8.890446 2.396108 34 1 0 0.834941 6.468762 4.676365 35 1 0 -0.580535 10.403786 4.459209 36 1 0 3.635214 8.426682 6.690388 37 1 0 0.561195 4.674014 9.376911 38 1 0 -0.009813 5.491641 11.387370 39 1 0 -0.634129 6.439728 13.560167 40 1 0 1.171310 10.179047 12.455015 41 1 0 1.797372 9.215166 10.261673 42 1 0 5.269831 8.266230 4.808482 43 1 0 5.592500 6.534095 5.027313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234633 0.000000 3 F 5.958517 5.286289 0.000000 4 O 2.845359 4.930354 4.201401 0.000000 5 H 3.743409 5.140114 4.309622 0.981465 0.000000 6 N 7.595547 7.062007 4.055015 4.795458 4.072860 7 N 5.583910 6.078102 4.038537 2.739018 1.908991 8 N 5.634129 6.216734 2.974367 2.937734 2.483902 9 N 2.562966 5.665102 5.345216 4.203087 5.167637 10 N 9.353299 11.790884 12.279738 11.748232 12.726186 11 C 6.835331 6.596831 4.508025 4.001004 3.130692 12 C 6.901051 6.806209 3.008501 4.230456 3.725766 13 C 4.673579 6.143682 2.759341 2.414721 2.476151 14 C 3.357542 4.912391 2.961622 1.379591 1.914327 15 C 3.715696 3.693951 2.418643 2.485167 2.960477 16 C 3.612123 2.337290 3.600068 2.810500 3.196759 17 C 4.727901 1.344100 3.985869 4.130516 4.408111 18 C 5.654199 2.403190 3.559649 5.047415 5.352895 19 C 5.840740 3.578564 2.340825 4.853872 5.128385 20 C 5.127913 4.059018 1.353881 3.791733 4.068722 21 C 2.869857 4.871149 3.251112 2.401361 3.216104 22 C 1.743992 5.043006 4.676847 2.908483 3.875474 23 C 1.715246 6.067825 7.070935 4.513712 5.440527 24 C 2.543587 6.207076 6.667892 4.945366 5.920061 25 C 3.989727 7.227389 7.717026 6.399728 7.376930 26 C 4.706890 8.078071 9.050458 7.371826 8.335451 27 C 6.080717 9.165246 10.091714 8.702270 9.672441 28 C 6.768579 9.487953 9.982060 9.169501 10.147720 29 C 6.299529 8.782249 8.796588 8.416853 9.385626 30 C 4.984011 7.641873 7.586354 7.033266 8.001472 31 C 8.198323 10.745959 11.237613 10.595663 11.573783 32 H 7.349767 6.895440 5.482535 4.583089 3.631656 33 H 7.407201 7.257006 2.729032 4.921766 4.570601 34 H 3.018248 2.587544 4.477513 2.442042 2.841397 35 H 6.293325 2.667600 4.490993 6.025424 6.378049 36 H 3.734809 5.615804 3.049909 3.327901 4.061974 37 H 2.445126 6.680503 8.106841 5.281979 6.153439 38 H 4.432863 8.064098 9.387701 7.233586 8.164928 39 H 6.777195 9.909876 11.104504 9.497175 10.454787 40 H 7.123241 9.273657 8.937745 9.029054 9.979997 41 H 4.917424 7.245138 6.664589 6.578791 7.519682 42 H 5.271257 6.495192 2.225567 3.351894 3.511739 43 H 4.669677 6.972022 3.800553 2.603251 2.692528 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201663 6.631428 6.149763 0.000000 10 N 15.703777 14.236841 13.663472 7.611628 0.000000 11 C 1.353520 1.319166 2.091443 7.833925 15.435247 12 C 1.320801 2.198007 1.339970 7.203586 14.605121 13 C 3.609055 2.433165 1.453565 4.889117 12.317416 14 C 4.483908 2.892175 2.443017 3.775254 11.368154 15 C 4.971087 3.803238 3.318036 3.608677 10.979013 16 C 5.595731 4.301718 4.237498 4.032400 11.141294 17 C 6.188719 5.257719 5.168539 4.840209 11.398594 18 C 6.461181 5.924864 5.537848 5.119862 11.272271 19 C 5.709998 5.415869 4.763860 5.067875 11.465296 20 C 4.812849 4.326404 3.558920 4.528916 11.473703 21 C 5.797505 4.356951 3.771494 2.408888 9.944690 22 C 7.093215 5.403191 5.045436 1.298976 8.870313 23 C 9.187376 7.245961 7.168663 2.302878 7.767258 24 C 9.312584 7.570014 7.251469 1.377567 6.860780 25 C 10.644338 8.983057 8.578337 2.458342 5.386332 26 C 11.819917 10.043772 9.750488 3.742929 4.826512 27 C 13.055275 11.343752 10.981967 4.878183 3.505835 28 C 13.237177 11.694034 11.181571 5.072068 2.591268 29 C 12.207193 10.805687 10.183625 4.219299 3.506762 30 C 10.879739 9.433900 8.845320 2.835123 4.828024 31 C 14.596674 13.098713 12.549423 6.472229 1.157401 32 H 2.150057 2.100038 3.132802 8.592948 16.201311 33 H 2.148522 3.227034 2.129286 7.348267 14.523195 34 H 5.900878 4.283895 4.497036 4.116707 11.224168 35 H 7.498447 7.007426 6.620408 5.564345 11.036383 36 H 6.053459 4.900906 4.048599 2.563380 9.699541 37 H 10.039792 8.015495 8.055063 3.345831 7.735470 38 H 11.858812 9.958855 9.807658 4.102789 5.627077 39 H 13.963056 12.181272 11.888676 5.843227 3.487547 40 H 12.527352 11.279545 10.552039 4.848000 3.489235 41 H 10.105111 8.806833 8.111075 2.455909 5.645099 42 H 3.933813 3.308818 2.068162 4.953007 12.119069 43 H 4.151253 2.777281 2.083055 5.069472 12.363664 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612260 1.516181 0.000000 15 C 4.728998 4.147455 2.693466 1.564601 0.000000 16 C 5.128755 5.061718 3.899323 2.590035 1.480202 17 C 5.859870 5.751959 4.987318 3.820590 2.451459 18 C 6.429706 5.890176 5.302979 4.367071 2.817368 19 C 5.896788 4.974763 4.499923 3.878084 2.432918 20 C 4.954906 3.927225 3.173983 2.670632 1.470328 21 C 5.504807 4.803845 2.594544 1.468690 1.579010 22 C 6.625061 6.179176 3.870356 2.617946 2.687739 23 C 8.502062 8.398436 6.064356 4.790258 4.901980 24 C 8.810226 8.384724 6.022289 4.833921 4.743992 25 C 10.213156 9.657229 7.297473 6.185320 5.977489 26 C 11.293662 10.883734 8.494776 7.339730 7.187784 27 C 12.586671 12.074065 9.691820 8.585297 8.361783 28 C 12.905840 12.177945 9.853857 8.844157 8.513984 29 C 11.980778 11.102980 8.849924 7.920191 7.527264 30 C 10.616613 9.799988 7.524149 6.552376 6.201253 31 C 14.302706 13.513436 11.209914 10.236614 9.869944 32 H 1.080558 3.136397 4.464448 4.894000 5.510621 33 H 3.150225 1.079875 2.880669 4.053932 4.431105 34 H 5.197135 5.480940 4.174465 2.767137 2.219658 35 H 7.490169 6.939161 6.342645 5.371265 3.809835 36 H 5.979201 4.909078 2.751987 2.176831 2.208762 37 H 9.266449 9.315650 7.002663 5.729705 5.880976 38 H 11.218088 11.004238 8.614089 7.404876 7.356891 39 H 13.434297 13.015128 10.615796 9.482714 9.295022 40 H 12.411970 11.377177 9.218747 8.392545 7.928335 41 H 9.945471 8.984418 6.793500 5.917840 5.503825 42 H 4.148003 2.668053 1.085291 2.174097 2.902355 43 H 3.892269 3.181466 1.092837 2.117620 3.554611 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639680 3.739509 4.074933 3.652114 2.647958 22 C 3.120751 4.175525 4.701399 4.624024 3.882095 23 C 4.785554 5.663631 6.406478 6.685821 6.159128 24 C 4.868138 5.629239 6.071472 6.229768 5.779757 25 C 6.115999 6.703758 6.959482 7.137177 6.835624 26 C 7.166898 7.728062 8.093848 8.394722 8.127365 27 C 8.372591 8.832696 9.065583 9.361645 9.184361 28 C 8.669368 9.043785 9.054348 9.244579 9.139869 29 C 7.830680 8.192714 8.061655 8.124619 8.018779 30 C 6.527759 6.990319 6.955939 6.995116 6.788676 31 C 10.029687 10.332736 10.259904 10.452228 10.416164 32 H 5.679004 6.343404 7.039276 6.656114 5.813241 33 H 5.513184 6.108129 5.996210 4.905799 3.913870 34 H 1.081342 2.107693 3.395650 3.847417 3.427102 35 H 3.306107 2.184654 1.088483 2.159584 3.324216 36 H 3.478785 4.393321 4.393457 3.716285 2.719986 37 H 5.619807 6.447344 7.277637 7.658505 7.171685 38 H 7.203206 7.825958 8.373804 8.754001 8.435853 39 H 9.221481 9.674571 9.978290 10.340728 10.172221 40 H 8.333503 8.617011 8.309037 8.278249 8.238776 41 H 5.998196 6.449243 6.271731 6.162785 5.940875 42 H 4.301856 5.233559 5.253065 4.242985 2.943941 43 H 4.682504 5.873577 6.284444 5.530135 4.202743 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889975 2.424651 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024655 2.507773 1.399316 27 C 7.282587 5.975595 4.407026 3.777033 2.419865 28 C 7.446530 6.306986 5.212348 4.269528 2.795064 29 C 6.476998 5.511920 4.953694 3.762054 2.419902 30 C 5.118593 4.127835 3.772775 2.484191 1.398507 31 C 8.822200 7.723065 6.622632 5.703384 4.228931 32 H 6.336536 7.344902 9.049779 9.480734 10.914474 33 H 5.013462 6.460475 8.788296 8.611408 9.788193 34 H 2.957255 3.082333 4.330636 4.711470 6.048807 35 H 4.911948 5.351984 6.820707 6.401294 7.108967 36 H 1.084771 2.124517 4.474395 3.905409 4.936017 37 H 4.931792 3.482960 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725194 2.737167 2.160307 39 H 8.228433 6.870010 5.065831 4.650651 3.402160 40 H 6.930399 6.143476 5.894738 4.629144 3.402318 41 H 4.455431 3.724352 4.038078 2.672946 2.143075 42 H 2.760559 4.149337 6.477268 6.206929 7.349727 43 H 3.055403 4.069639 6.033441 6.079968 7.350439 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647947 12.780754 11.405856 33 H 11.075549 12.195849 12.177307 11.026041 9.778412 34 H 6.957533 8.235181 8.702265 8.002969 6.681302 35 H 8.179874 9.038448 8.958860 7.997221 7.017470 36 H 6.266683 7.325071 7.300068 6.200694 4.912010 37 H 2.912612 4.248315 5.290050 5.314779 4.315766 38 H 1.083725 2.128735 3.382171 3.866584 3.397147 39 H 2.144689 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386483 3.865534 3.390806 2.144232 1.082541 42 H 8.629510 9.736913 9.744185 8.637534 7.372465 43 H 8.475219 9.679320 9.902838 8.966690 7.654596 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464222 4.165481 0.000000 34 H 10.093359 5.613466 6.080093 0.000000 35 H 10.078946 8.068101 6.990122 4.187499 0.000000 36 H 8.614036 6.907122 4.888421 3.966266 5.163298 37 H 6.629584 9.734658 9.760878 5.038967 7.636598 38 H 4.579475 11.774140 11.296481 6.834175 8.512009 39 H 2.673054 14.055449 13.177921 9.004496 9.926937 40 H 2.673625 13.260582 11.199764 8.624775 8.188553 41 H 4.594425 10.786810 8.888508 6.297990 6.382465 42 H 11.046261 5.198020 2.576385 4.787128 6.238423 43 H 11.257287 4.795942 3.547653 4.770932 7.307778 36 37 38 39 40 36 H 0.000000 37 H 5.545224 0.000000 38 H 6.630409 2.244217 0.000000 39 H 8.328814 4.695336 2.451467 0.000000 40 H 6.509419 6.336589 4.950424 4.296916 0.000000 41 H 4.093098 4.788841 4.289259 4.949274 2.476241 42 H 2.497857 7.479693 8.880020 10.713769 8.884042 43 H 3.190403 6.906007 8.539493 10.563589 9.381010 41 42 43 41 H 0.000000 42 H 6.534198 0.000000 43 H 6.999262 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196614 0.0637310 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0146143519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000017 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 735 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1871 37. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000943 0.000000726 -0.000000584 2 9 0.000000621 0.000002097 -0.000000462 3 9 0.000001219 -0.000000235 0.000000682 4 8 -0.000000975 0.000000052 0.000000978 5 1 -0.000000317 -0.000000084 -0.000000812 6 7 0.000000498 -0.000000709 0.000000930 7 7 -0.000000053 -0.000000664 0.000000198 8 7 0.000000411 -0.000000814 0.000000291 9 7 -0.000000135 -0.000000189 -0.000000190 10 7 -0.000000467 -0.000000322 -0.000000098 11 6 0.000000568 0.000000576 -0.000000312 12 6 0.000000924 -0.000000423 0.000000099 13 6 0.000000321 -0.000000972 0.000000550 14 6 0.000000600 -0.000000016 -0.000000142 15 6 -0.000000078 0.000000018 0.000000351 16 6 0.000000650 0.000000481 -0.000000190 17 6 0.000000626 0.000001812 -0.000000135 18 6 0.000001057 0.000001077 -0.000000076 19 6 0.000001551 0.000000351 0.000000551 20 6 0.000001673 0.000000603 0.000000268 21 6 -0.000000296 -0.000000360 -0.000000015 22 6 -0.000000258 -0.000000169 -0.000000212 23 6 -0.000001522 -0.000000227 -0.000000110 24 6 -0.000000672 -0.000000165 -0.000000430 25 6 -0.000000805 -0.000000314 -0.000000223 26 6 -0.000001384 0.000000001 0.000000096 27 6 -0.000000979 -0.000000281 -0.000000982 28 6 -0.000000485 0.000000029 -0.000000192 29 6 -0.000000114 -0.000000797 -0.000000170 30 6 -0.000000043 0.000000474 0.000000339 31 6 -0.000000510 -0.000000249 -0.000000162 32 1 0.000000035 0.000000090 0.000000074 33 1 0.000001291 -0.000000962 0.000000587 34 1 -0.000000169 0.000001060 -0.000000281 35 1 0.000001539 0.000001681 0.000000039 36 1 0.000000455 -0.000000697 0.000000239 37 1 -0.000001630 0.000000282 -0.000000698 38 1 -0.000001600 0.000000180 -0.000000690 39 1 -0.000001529 0.000000041 -0.000000595 40 1 0.000000382 -0.000000378 0.000000284 41 1 0.000000195 -0.000000434 0.000000318 42 1 0.000000711 -0.000001083 0.000000514 43 1 -0.000000366 -0.000001089 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000155 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 105 DE= 6.73D-11 DEPred=-4.86D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 Eigenvalues --- 0.00104 0.00226 0.00278 0.00362 0.00938 Eigenvalues --- 0.01243 0.01455 0.01548 0.01634 0.01828 Eigenvalues --- 0.01884 0.01973 0.02005 0.02051 0.02120 Eigenvalues --- 0.02139 0.02161 0.02175 0.02187 0.02215 Eigenvalues --- 0.02231 0.02240 0.02260 0.02336 0.02447 Eigenvalues --- 0.02489 0.02558 0.02601 0.02647 0.02866 Eigenvalues --- 0.03244 0.03868 0.04393 0.05261 0.05658 Eigenvalues --- 0.05738 0.05892 0.06618 0.06722 0.07511 Eigenvalues --- 0.08048 0.08342 0.09244 0.10252 0.12421 Eigenvalues --- 0.13220 0.14383 0.15533 0.15813 0.15879 Eigenvalues --- 0.15962 0.15997 0.16001 0.16020 0.16097 Eigenvalues --- 0.16416 0.17516 0.19325 0.20524 0.21210 Eigenvalues --- 0.22001 0.22419 0.22868 0.22970 0.23948 Eigenvalues --- 0.24082 0.24305 0.24450 0.24717 0.24996 Eigenvalues --- 0.25398 0.25820 0.26415 0.27123 0.28601 Eigenvalues --- 0.29200 0.29881 0.31065 0.31879 0.32237 Eigenvalues --- 0.33196 0.34141 0.34418 0.34974 0.35144 Eigenvalues --- 0.35264 0.35327 0.35380 0.35435 0.35475 Eigenvalues --- 0.35522 0.35636 0.35783 0.35803 0.35917 Eigenvalues --- 0.36008 0.36239 0.36902 0.40428 0.42331 Eigenvalues --- 0.42764 0.43600 0.44272 0.46051 0.46442 Eigenvalues --- 0.46947 0.48049 0.48434 0.49283 0.49678 Eigenvalues --- 0.51586 0.51748 0.51976 0.53016 0.53541 Eigenvalues --- 0.54543 0.56259 0.56901 0.59033 0.60544 Eigenvalues --- 0.64934 0.67833 1.33359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.74141348D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60497 0.39503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 -0.00000 -0.00000 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3.14193 0.00000 0.00000 -0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 0.00000 0.00983 D2 3.12656 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 -0.00000 0.00000 0.00000 -0.00854 D4 3.13886 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81197 -0.00000 0.00000 -0.00001 -0.00001 -0.81198 D6 1.73867 0.00000 0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 0.00000 -0.00001 -0.00001 2.95991 D8 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00001 3.12692 D14 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13009 0.00000 0.00000 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0.00126 D91 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00043 0.00000 -0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.626070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714858 5.283715 7.309071 2 9 0 -1.130381 7.886329 3.768977 3 9 0 3.826265 9.716505 3.933250 4 8 0 3.137647 5.680846 4.877198 5 1 0 3.380812 5.430047 3.960003 6 7 0 5.335950 7.391609 0.973712 7 7 0 4.510234 5.992805 2.527532 8 7 0 5.002898 7.110385 3.114372 9 7 0 2.012585 7.549078 8.470225 10 7 0 -0.431857 9.366603 15.445766 11 6 0 4.730223 6.212091 1.245456 12 6 0 5.485303 7.930070 2.170486 13 6 0 4.930814 7.266213 4.557762 14 6 0 3.525329 6.992669 5.056348 15 6 0 2.377731 8.046681 4.914713 16 6 0 1.040003 7.523730 4.556936 17 6 0 0.084626 8.353367 4.103995 18 6 0 0.277550 9.784800 4.203555 19 6 0 1.553431 10.216492 4.185647 20 6 0 2.587028 9.398805 4.376367 21 6 0 3.030363 7.621048 6.288095 22 6 0 2.280760 6.932590 7.358756 23 6 0 1.075204 5.487415 8.887493 24 6 0 1.326192 6.745617 9.353969 25 6 0 0.940862 7.293134 10.667803 26 6 0 0.253397 6.519215 11.609358 27 6 0 -0.101825 7.047228 12.837613 28 6 0 0.228691 8.370376 13.146662 29 6 0 0.915452 9.153488 12.215175 30 6 0 1.265626 8.614962 10.988928 31 6 0 -0.136902 8.921827 14.418755 32 1 0 4.443800 5.496635 0.488032 33 1 0 5.924481 8.890457 2.396114 34 1 0 0.834944 6.468747 4.676357 35 1 0 -0.580563 10.403757 4.459153 36 1 0 3.635191 8.426701 6.690383 37 1 0 0.561183 4.674023 9.376909 38 1 0 -0.009889 5.491671 11.387338 39 1 0 -0.634187 6.439748 13.560145 40 1 0 1.171402 10.179017 12.455063 41 1 0 1.797447 9.215145 10.261713 42 1 0 5.269826 8.266245 4.808488 43 1 0 5.592498 6.534112 5.027329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234621 0.000000 3 F 5.958509 5.286290 0.000000 4 O 2.845356 4.930352 4.201401 0.000000 5 H 3.743404 5.140105 4.309625 0.981466 0.000000 6 N 7.595544 7.061989 4.055017 4.795461 4.072864 7 N 5.583910 6.078088 4.038540 2.739022 1.908995 8 N 5.634130 6.216728 2.974372 2.937736 2.483906 9 N 2.562965 5.665131 5.345213 4.203082 5.167634 10 N 9.353297 11.790952 12.279741 11.748225 12.726181 11 C 6.835330 6.596810 4.508026 4.001008 3.130697 12 C 6.901051 6.806200 3.008505 4.230459 3.725770 13 C 4.673582 6.143681 2.759343 2.414721 2.476152 14 C 3.357542 4.912391 2.961620 1.379591 1.914326 15 C 3.715687 3.693951 2.418643 2.485166 2.960475 16 C 3.612111 2.337290 3.600069 2.810498 3.196752 17 C 4.727889 1.344100 3.985870 4.130514 4.408104 18 C 5.654189 2.403189 3.559650 5.047414 5.352889 19 C 5.840729 3.578564 2.340826 4.853871 5.128381 20 C 5.127905 4.059019 1.353881 3.791732 4.068721 21 C 2.869856 4.871152 3.251106 2.401359 3.216102 22 C 1.743991 5.043017 4.676842 2.908479 3.875471 23 C 1.715246 6.067834 7.070931 4.513708 5.440523 24 C 2.543586 6.207102 6.667888 4.945361 5.920056 25 C 3.989726 7.227429 7.717025 6.399722 7.376926 26 C 4.706889 8.078083 9.050452 7.371821 8.335446 27 C 6.080715 9.165271 10.091710 8.702264 9.672435 28 C 6.768577 9.488012 9.982062 9.169495 10.147715 29 C 6.299528 8.782334 8.796596 8.416847 9.385621 30 C 4.984011 7.641954 7.586360 7.033260 8.001468 31 C 8.198321 10.746024 11.237615 10.595656 11.573778 32 H 7.349764 6.895413 5.482535 4.583093 3.631660 33 H 7.407203 7.257003 2.729039 4.921770 4.570605 34 H 3.018234 2.587543 4.477515 2.442041 2.841391 35 H 6.293316 2.667599 4.490993 6.025424 6.378043 36 H 3.734811 5.615807 3.049899 3.327899 4.061972 37 H 2.445127 6.680509 8.106837 5.281975 6.153434 38 H 4.432862 8.064076 9.387690 7.233581 8.164923 39 H 6.777193 9.909883 11.104497 9.497170 10.454781 40 H 7.123241 9.273765 8.937757 9.029048 9.979993 41 H 4.917424 7.245243 6.664601 6.578785 7.519678 42 H 5.271261 6.495196 2.225570 3.351894 3.511740 43 H 4.669682 6.972019 3.800554 2.603248 2.692527 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201661 6.631428 6.149762 0.000000 10 N 15.703775 14.236838 13.663468 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203585 14.605118 13 C 3.609055 2.433165 1.453566 4.889114 12.317407 14 C 4.483907 2.892176 2.443018 3.775253 11.368152 15 C 4.971083 3.803237 3.318038 3.608684 10.979028 16 C 5.595722 4.301711 4.237497 4.032417 11.141327 17 C 6.188703 5.257708 5.168535 4.840234 11.398648 18 C 6.461166 5.924854 5.537845 5.119890 11.272331 19 C 5.709986 5.415862 4.763859 5.067891 11.465337 20 C 4.812844 4.326402 3.558922 4.528924 11.473722 21 C 5.797503 4.356952 3.771496 2.408888 9.944691 22 C 7.093213 5.403191 5.045437 1.298976 8.870313 23 C 9.187374 7.245962 7.168664 2.302879 7.767256 24 C 9.312582 7.570013 7.251468 1.377567 6.860779 25 C 10.644336 8.983055 8.578336 2.458343 5.386331 26 C 11.819915 10.043772 9.750489 3.742930 4.826511 27 C 13.055273 11.343751 10.981967 4.878183 3.505835 28 C 13.237175 11.694032 11.181568 5.072068 2.591268 29 C 12.207191 10.805684 10.183619 4.219299 3.506762 30 C 10.879738 9.433898 8.845314 2.835124 4.828024 31 C 14.596672 13.098711 12.549419 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129288 7.348268 14.523194 34 H 5.900873 4.283891 4.497036 4.116721 11.224194 35 H 7.498430 7.007416 6.620406 5.564379 11.036461 36 H 6.053456 4.900906 4.048600 2.563378 9.699537 37 H 10.039790 8.015495 8.055064 3.345831 7.735468 38 H 11.858810 9.958856 9.807662 4.102789 5.627077 39 H 13.963054 12.181272 11.888677 5.843227 3.487547 40 H 12.527351 11.279541 10.552031 4.848000 3.489235 41 H 10.105110 8.806830 8.111067 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119061 43 H 4.151256 2.777282 2.083056 5.069464 12.363644 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612260 1.516181 0.000000 15 C 4.728994 4.147456 2.693469 1.564602 0.000000 16 C 5.128744 5.061714 3.899324 2.590035 1.480202 17 C 5.859853 5.751952 4.987318 3.820590 2.451459 18 C 6.429689 5.890169 5.302981 4.367072 2.817369 19 C 5.896775 4.974758 4.499925 3.878083 2.432918 20 C 4.954900 3.927225 3.173986 2.670632 1.470328 21 C 5.504806 4.803845 2.594546 1.468690 1.579008 22 C 6.625060 6.179175 3.870356 2.617946 2.687739 23 C 8.502062 8.398436 6.064357 4.790259 4.901979 24 C 8.810225 8.384723 6.022286 4.833921 4.743996 25 C 10.213155 9.657227 7.297468 6.185319 5.977496 26 C 11.293661 10.883734 8.494778 7.339730 7.187782 27 C 12.586670 12.074064 9.691818 8.585296 8.361785 28 C 12.905839 12.177943 9.853849 8.844155 8.513996 29 C 11.980778 11.102976 8.849910 7.920189 7.527285 30 C 10.616613 9.799984 7.524136 6.552374 6.201275 31 C 14.302705 13.513433 11.209905 10.236613 9.869957 32 H 1.080558 3.136397 4.464448 4.893998 5.510615 33 H 3.150224 1.079875 2.880670 4.053933 4.431110 34 H 5.197129 5.480939 4.174466 2.767139 2.219658 35 H 7.490151 6.939154 6.342648 5.371267 3.809836 36 H 5.979199 4.909077 2.751989 2.176830 2.208761 37 H 9.266449 9.315650 7.002664 5.729706 5.880974 38 H 11.218085 11.004240 8.614096 7.404877 7.356879 39 H 13.434295 13.015128 10.615798 9.482713 9.295018 40 H 12.411970 11.377172 9.218729 8.392542 7.928364 41 H 9.945471 8.984412 6.793481 5.917837 5.503857 42 H 4.148002 2.668053 1.085291 2.174098 2.902362 43 H 3.892272 3.181469 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074937 3.652115 2.647956 22 C 3.120756 4.175533 4.701409 4.624028 3.882095 23 C 4.785556 5.663637 6.406485 6.685822 6.159128 24 C 4.868151 5.629261 6.071495 6.229780 5.779762 25 C 6.116020 6.703791 6.959517 7.137198 6.835633 26 C 7.166900 7.728071 8.093859 8.394726 8.127364 27 C 8.372600 8.832715 9.065604 9.361657 9.184364 28 C 8.669396 9.043831 9.054400 9.244613 9.139885 29 C 7.830725 8.192784 8.061733 8.124673 8.018807 30 C 6.527803 6.990386 6.956012 6.995167 6.788703 31 C 10.029718 10.332787 10.259961 10.452266 10.416183 32 H 5.678990 6.343383 7.039255 6.656098 5.813233 33 H 5.513185 6.108127 5.996209 4.905800 3.913874 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478786 4.393323 4.393461 3.716285 2.719983 37 H 5.619808 6.447348 7.277642 7.658506 7.171683 38 H 7.203189 7.825940 8.373788 8.753985 8.435840 39 H 9.221480 9.674575 9.978297 10.340729 10.172219 40 H 8.333560 8.617100 8.309138 8.278320 8.238815 41 H 5.998257 6.449334 6.271832 6.162857 5.940915 42 H 4.301861 5.233564 5.253073 4.242992 2.943947 43 H 4.682502 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480732 10.914473 33 H 5.013464 6.460476 8.788298 8.611408 9.788193 34 H 2.957256 3.082337 4.330636 4.711480 6.048823 35 H 4.911954 5.351997 6.820717 6.401323 7.109012 36 H 1.084771 2.124516 4.474397 3.905408 4.936015 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477270 6.206928 7.349724 43 H 3.055404 4.069637 6.033440 6.079961 7.350427 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647947 12.780755 11.405857 33 H 11.075552 12.195850 12.177306 11.026038 9.778409 34 H 6.957533 8.235186 8.702288 8.003006 6.681339 35 H 8.179890 9.038478 8.958926 7.997320 7.017562 36 H 6.266686 7.325071 7.300065 6.200687 4.912003 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629514 9.736913 9.744179 8.637521 7.372453 43 H 8.475219 9.679316 9.902821 8.966662 7.654569 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464220 4.165480 0.000000 34 H 10.093384 5.613457 6.080096 0.000000 35 H 10.079019 8.068077 6.990122 4.187499 0.000000 36 H 8.614033 6.907119 4.888421 3.966266 5.163306 37 H 6.629583 9.734656 9.760880 5.038965 7.636607 38 H 4.579474 11.774135 11.296486 6.834157 8.511993 39 H 2.673054 14.055446 13.177924 9.004492 9.926948 40 H 2.673625 13.260585 11.199759 8.624824 8.188680 41 H 4.594424 10.786813 8.888502 6.298041 6.382589 42 H 11.046253 5.198020 2.576386 4.787132 6.238433 43 H 11.257268 4.795945 3.547656 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630414 2.244214 0.000000 39 H 8.328817 4.695334 2.451466 0.000000 40 H 6.509409 6.336589 4.950424 4.296916 0.000000 41 H 4.093085 4.788843 4.289260 4.949275 2.476240 42 H 2.497860 7.479695 8.880029 10.713774 8.884024 43 H 3.190406 6.906006 8.539505 10.563591 9.380973 41 42 43 41 H 0.000000 42 H 6.534178 0.000000 43 H 6.999223 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196608 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141679339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000018 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2135 1800. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3314 1212. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001101 0.000000077 -0.000000406 2 9 0.000000654 0.000002010 -0.000000427 3 9 0.000001252 -0.000000279 0.000000657 4 8 -0.000000530 -0.000000053 -0.000000207 5 1 -0.000000530 -0.000000028 -0.000000142 6 7 0.000000848 -0.000000266 0.000000229 7 7 0.000000082 -0.000000052 0.000000072 8 7 0.000000375 -0.000000743 0.000000224 9 7 -0.000000311 -0.000000150 0.000000119 10 7 -0.000000466 -0.000000313 -0.000000148 11 6 0.000000096 -0.000000435 0.000000325 12 6 0.000000759 -0.000000614 0.000000857 13 6 0.000000197 -0.000000801 0.000000219 14 6 0.000000020 -0.000000272 0.000000083 15 6 0.000000559 0.000000324 -0.000000014 16 6 0.000000345 0.000000921 -0.000000174 17 6 0.000000603 0.000001272 -0.000000171 18 6 0.000001417 0.000001311 0.000000079 19 6 0.000001729 0.000000683 0.000000387 20 6 0.000001145 0.000000254 0.000000337 21 6 0.000000167 -0.000000225 0.000000039 22 6 -0.000000371 -0.000000195 -0.000000086 23 6 -0.000001213 0.000000205 -0.000000523 24 6 -0.000000732 -0.000000098 -0.000000248 25 6 -0.000000681 -0.000000116 -0.000000247 26 6 -0.000001078 0.000000070 -0.000000556 27 6 -0.000001119 -0.000000168 -0.000000438 28 6 -0.000000561 -0.000000238 -0.000000217 29 6 -0.000000055 -0.000000250 -0.000000062 30 6 -0.000000181 -0.000000374 -0.000000029 31 6 -0.000000611 -0.000000162 0.000000170 32 1 0.000000033 0.000000082 -0.000000068 33 1 0.000001256 -0.000000882 0.000000751 34 1 -0.000000173 0.000000919 -0.000000387 35 1 0.000001538 0.000001634 0.000000090 36 1 0.000000401 -0.000000597 0.000000398 37 1 -0.000001618 0.000000315 -0.000000742 38 1 -0.000001534 0.000000183 -0.000000634 39 1 -0.000001452 0.000000084 -0.000000558 40 1 0.000000272 -0.000000445 0.000000296 41 1 0.000000171 -0.000000386 0.000000225 42 1 0.000000614 -0.000001028 0.000000585 43 1 -0.000000218 -0.000001172 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000071 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 26 31 106 DE= -4.32D-11 DEPred=-2.63D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00010 0.00190 0.00243 0.00380 0.00947 Eigenvalues --- 0.01209 0.01427 0.01566 0.01709 0.01830 Eigenvalues --- 0.01874 0.01957 0.02006 0.02031 0.02119 Eigenvalues --- 0.02133 0.02167 0.02173 0.02183 0.02215 Eigenvalues --- 0.02228 0.02235 0.02250 0.02346 0.02448 Eigenvalues --- 0.02477 0.02558 0.02602 0.02633 0.02854 Eigenvalues --- 0.03164 0.03950 0.04694 0.05396 0.05659 Eigenvalues --- 0.05815 0.05910 0.06613 0.06714 0.07518 Eigenvalues --- 0.08331 0.08540 0.09235 0.10366 0.12620 Eigenvalues --- 0.13054 0.14523 0.15616 0.15853 0.15941 Eigenvalues --- 0.15966 0.15999 0.16002 0.16021 0.16110 Eigenvalues --- 0.16554 0.17621 0.19751 0.20541 0.21173 Eigenvalues --- 0.22037 0.22493 0.22904 0.22924 0.24023 Eigenvalues --- 0.24083 0.24339 0.24534 0.24723 0.24998 Eigenvalues --- 0.25396 0.25841 0.26247 0.27320 0.28716 Eigenvalues --- 0.29164 0.29879 0.31172 0.31989 0.32437 Eigenvalues --- 0.33242 0.34200 0.34468 0.35005 0.35145 Eigenvalues --- 0.35304 0.35347 0.35417 0.35474 0.35496 Eigenvalues --- 0.35569 0.35663 0.35784 0.35802 0.36002 Eigenvalues --- 0.36080 0.36335 0.36906 0.40413 0.42391 Eigenvalues --- 0.42761 0.43870 0.45392 0.46055 0.46579 Eigenvalues --- 0.46925 0.48040 0.48472 0.49494 0.50578 Eigenvalues --- 0.51530 0.51899 0.52148 0.53055 0.53992 Eigenvalues --- 0.54575 0.56534 0.58028 0.59374 0.61063 Eigenvalues --- 0.65224 0.67867 1.31990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.58670828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11861 0.88139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 0.00000 2.98390 R26 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51646 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 -0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 0.00000 2.21165 A14 2.14512 0.00000 -0.00000 0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 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0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 0.00000 0.00002 -0.00002 0.00000 -0.10102 D76 3.01428 0.00000 0.00002 -0.00001 0.00000 3.01428 D77 1.23578 0.00000 0.00002 -0.00001 0.00000 1.23579 D78 -1.93210 0.00000 0.00001 -0.00001 0.00000 -1.93210 D79 -2.69640 0.00000 0.00002 -0.00001 0.00000 -2.69640 D80 0.41890 0.00000 0.00001 -0.00001 0.00000 0.41890 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D84 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D85 -3.13150 0.00000 0.00003 0.00001 0.00004 -3.13145 D86 0.01012 0.00000 0.00003 0.00001 0.00004 0.01016 D87 0.01006 0.00000 0.00003 0.00001 0.00005 0.01010 D88 -3.13152 0.00000 0.00003 0.00001 0.00005 -3.13147 D89 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 0.00000 0.00001 0.00127 D91 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00001 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-3.138259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714852 5.283713 7.309068 2 9 0 -1.130376 7.886360 3.768982 3 9 0 3.826283 9.716504 3.933264 4 8 0 3.137638 5.680844 4.877192 5 1 0 3.380806 5.430044 3.959999 6 7 0 5.335937 7.391606 0.973709 7 7 0 4.510234 5.992795 2.527529 8 7 0 5.002896 7.110376 3.114370 9 7 0 2.012588 7.549073 8.470225 10 7 0 -0.431873 9.366607 15.445757 11 6 0 4.730216 6.212084 1.245453 12 6 0 5.485293 7.930065 2.170483 13 6 0 4.930815 7.266201 4.557761 14 6 0 3.525329 6.992664 5.056347 15 6 0 2.377738 8.046683 4.914716 16 6 0 1.040006 7.523743 4.556938 17 6 0 0.084635 8.353389 4.104001 18 6 0 0.277568 9.784819 4.203567 19 6 0 1.553452 10.216504 4.185660 20 6 0 2.587043 9.398809 4.376376 21 6 0 3.030368 7.621042 6.288096 22 6 0 2.280761 6.932586 7.358755 23 6 0 1.075198 5.487414 8.887490 24 6 0 1.326192 6.745613 9.353969 25 6 0 0.940862 7.293131 10.667802 26 6 0 0.253438 6.519198 11.609376 27 6 0 -0.101788 7.047213 12.837629 28 6 0 0.228684 8.370376 13.146658 29 6 0 0.915405 9.153502 12.215153 30 6 0 1.265583 8.614974 10.988908 31 6 0 -0.136914 8.921830 14.418748 32 1 0 4.443793 5.496629 0.488029 33 1 0 5.924468 8.890453 2.396113 34 1 0 0.834941 6.468761 4.676354 35 1 0 -0.580541 10.403781 4.459166 36 1 0 3.635200 8.426690 6.690387 37 1 0 0.561171 4.674024 9.376903 38 1 0 -0.009809 5.491640 11.387373 39 1 0 -0.634117 6.439722 13.560175 40 1 0 1.171321 10.179043 12.455025 41 1 0 1.797373 9.215167 10.261679 42 1 0 5.269834 8.266230 4.808490 43 1 0 5.592496 6.534094 5.027324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234626 0.000000 3 F 5.958509 5.286292 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743405 5.140110 4.309628 0.981466 0.000000 6 N 7.595541 7.061978 4.055019 4.795457 4.072860 7 N 5.583912 6.078098 4.038550 2.739023 1.908996 8 N 5.634130 6.216727 2.974375 2.937736 2.483904 9 N 2.562965 5.665128 5.345209 4.203082 5.167634 10 N 9.353297 11.790934 12.279732 11.748226 12.726182 11 C 6.835329 6.596812 4.508035 4.001006 3.130695 12 C 6.901048 6.806188 3.008501 4.230455 3.725766 13 C 4.673582 6.143680 2.759343 2.414721 2.476150 14 C 3.357542 4.912391 2.961620 1.379591 1.914327 15 C 3.715689 3.693951 2.418642 2.485166 2.960478 16 C 3.612115 2.337290 3.600070 2.810498 3.196757 17 C 4.727893 1.344100 3.985871 4.130514 4.408109 18 C 5.654192 2.403189 3.559650 5.047414 5.352894 19 C 5.840733 3.578565 2.340825 4.853872 5.128386 20 C 5.127906 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871152 3.251104 2.401358 3.216102 22 C 1.743991 5.043016 4.676839 2.908479 3.875471 23 C 1.715246 6.067836 7.070928 4.513708 5.440523 24 C 2.543586 6.207101 6.667884 4.945361 5.920057 25 C 3.989726 7.227424 7.717019 6.399723 7.376926 26 C 4.706889 8.078110 9.050452 7.371821 8.335446 27 C 6.080716 9.165289 10.091708 8.702264 9.672436 28 C 6.768578 9.487999 9.982054 9.169496 10.147715 29 C 6.299528 8.782293 8.796582 8.416848 9.385622 30 C 4.984011 7.641912 7.586347 7.033262 8.001469 31 C 8.198322 10.746007 11.237606 10.595657 11.573778 32 H 7.349764 6.895421 5.482546 4.583092 3.631660 33 H 7.407197 7.256982 2.729024 4.921765 4.570600 34 H 3.018239 2.587544 4.477515 2.442041 2.841395 35 H 6.293319 2.667598 4.490993 6.025424 6.378048 36 H 3.734811 5.615806 3.049894 3.327899 4.061972 37 H 2.445126 6.680510 8.106834 5.281976 6.153435 38 H 4.432862 8.064133 9.387695 7.233580 8.164922 39 H 6.777194 9.909919 11.104498 9.497169 10.454781 40 H 7.123241 9.273702 8.937739 9.029050 9.979994 41 H 4.917424 7.245175 6.664581 6.578787 7.519680 42 H 5.271261 6.495195 2.225568 3.351894 3.511739 43 H 4.669682 6.972019 3.800553 2.603248 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149762 0.000000 10 N 15.703772 14.236841 13.663469 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320801 2.198008 1.339970 7.203581 14.605116 13 C 3.609055 2.433165 1.453565 4.889115 12.317411 14 C 4.483904 2.892178 2.443018 3.775253 11.368153 15 C 4.971077 3.803243 3.318037 3.608683 10.979023 16 C 5.595714 4.301718 4.237495 4.032415 11.141318 17 C 6.188694 5.257718 5.168534 4.840231 11.398633 18 C 6.461157 5.924864 5.537844 5.119885 11.272314 19 C 5.709980 5.415873 4.763860 5.067888 11.465323 20 C 4.812840 4.326411 3.558923 4.528920 11.473713 21 C 5.797500 4.356955 3.771496 2.408888 9.944691 22 C 7.093209 5.403194 5.045437 1.298976 8.870313 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312579 7.570015 7.251468 1.377567 6.860779 25 C 10.644333 8.983058 8.578336 2.458343 5.386331 26 C 11.819911 10.043772 9.750485 3.742929 4.826511 27 C 13.055269 11.343752 10.981965 4.878183 3.505835 28 C 13.237172 11.694035 11.181569 5.072068 2.591268 29 C 12.207188 10.805689 10.183623 4.219299 3.506762 30 C 10.879735 9.433902 8.845319 2.835124 4.828024 31 C 14.596669 13.098714 12.549421 6.472229 1.157401 32 H 2.150057 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129287 7.348261 14.523189 34 H 5.900864 4.283896 4.497034 4.116721 11.224188 35 H 7.498422 7.007425 6.620405 5.564375 11.036440 36 H 6.053454 4.900909 4.048601 2.563378 9.699538 37 H 10.039787 8.015496 8.055064 3.345831 7.735468 38 H 11.858806 9.958854 9.807655 4.102789 5.627076 39 H 13.963050 12.181271 11.888672 5.843227 3.487546 40 H 12.527349 11.279547 10.552039 4.848000 3.489235 41 H 10.105108 8.806836 8.111075 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953006 12.119066 43 H 4.151258 2.777277 2.083055 5.069466 12.363653 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147447 2.693469 1.564602 0.000000 16 C 5.128745 5.061703 3.899323 2.590035 1.480202 17 C 5.859855 5.751940 4.987318 3.820590 2.451459 18 C 6.429692 5.890157 5.302980 4.367072 2.817368 19 C 5.896781 4.974748 4.499926 3.878084 2.432919 20 C 4.954905 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064357 4.790258 4.901980 24 C 8.810225 8.384719 6.022287 4.833921 4.743996 25 C 10.213154 9.657223 7.297469 6.185319 5.977495 26 C 11.293660 10.883729 8.494772 7.339729 7.187791 27 C 12.586669 12.074059 9.691815 8.585295 8.361790 28 C 12.905839 12.177940 9.853852 8.844155 8.513993 29 C 11.980777 11.102975 8.849920 7.920191 7.527273 30 C 10.616613 9.799983 7.524146 6.552375 6.201262 31 C 14.302705 13.513430 11.209909 10.236613 9.869953 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079875 2.880671 4.053927 4.431095 34 H 5.197127 5.480928 4.174466 2.767139 2.219658 35 H 7.490154 6.939142 6.342648 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266447 9.315647 7.002664 5.729706 5.880975 38 H 11.218085 11.004232 8.614084 7.404874 7.356896 39 H 13.434294 13.015122 10.615790 9.482712 9.295029 40 H 12.411970 11.377173 9.218744 8.392544 7.928346 41 H 9.945471 8.984414 6.793498 5.917840 5.503834 42 H 4.148003 2.668053 1.085291 2.174098 2.902361 43 H 3.892269 3.181472 1.092836 2.117619 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639681 3.739512 4.074936 3.652115 2.647956 22 C 3.120757 4.175533 4.701407 4.624028 3.882094 23 C 4.785558 5.663638 6.406485 6.685823 6.159127 24 C 4.868151 5.629260 6.071493 6.229779 5.779760 25 C 6.116018 6.703786 6.959512 7.137194 6.835630 26 C 7.166916 7.728092 8.093879 8.394740 8.127371 27 C 8.372612 8.832729 9.065618 9.361666 9.184368 28 C 8.669390 9.043820 9.054387 9.244603 9.139878 29 C 7.830702 8.192749 8.061694 8.124643 8.018789 30 C 6.527780 6.990351 6.955973 6.995137 6.788684 31 C 10.029710 10.332774 10.259945 10.452253 10.416174 32 H 5.678994 6.343390 7.039263 6.656108 5.813241 33 H 5.513168 6.108107 5.996187 4.905779 3.913856 34 H 1.081342 2.107693 3.395650 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393322 4.393459 3.716284 2.719981 37 H 5.619809 6.447349 7.277642 7.658506 7.171682 38 H 7.203222 7.825985 8.373831 8.754016 8.435858 39 H 9.221501 9.674604 9.978325 10.340748 10.172229 40 H 8.333525 8.617047 8.309078 8.278274 8.238787 41 H 5.998216 6.449274 6.271765 6.162806 5.940883 42 H 4.301860 5.233564 5.253072 4.242992 2.943947 43 H 4.682502 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889975 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446530 6.306986 5.212348 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336535 7.344901 9.049777 9.480733 10.914473 33 H 5.013457 6.460469 8.788292 8.611402 9.788187 34 H 2.957257 3.082338 4.330640 4.711481 6.048823 35 H 4.911954 5.351996 6.820718 6.401321 7.109006 36 H 1.084771 2.124516 4.474396 3.905408 4.936015 37 H 4.931793 3.482960 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477270 6.206929 7.349725 43 H 3.055405 4.069638 6.033440 6.079963 7.350430 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647947 12.780754 11.405856 33 H 11.075543 12.195842 12.177301 11.026035 9.778406 34 H 6.957549 8.235198 8.702284 8.002987 6.681319 35 H 8.179915 9.038495 8.958911 7.997273 7.017516 36 H 6.266681 7.325068 7.300066 6.200692 4.912008 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629507 9.736909 9.744182 8.637532 7.372463 43 H 8.475209 9.679309 9.902827 8.966681 7.654588 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464215 4.165480 0.000000 34 H 10.093379 5.613459 6.080081 0.000000 35 H 10.079000 8.068086 6.990099 4.187499 0.000000 36 H 8.614033 6.907121 4.888416 3.966267 5.163304 37 H 6.629583 9.734656 9.760874 5.038968 7.636607 38 H 4.579474 11.774137 11.296475 6.834190 8.512045 39 H 2.673054 14.055448 13.177914 9.004513 9.926983 40 H 2.673625 13.260584 11.199759 8.624795 8.188607 41 H 4.594424 10.786812 8.888503 6.298006 6.382510 42 H 11.046257 5.198020 2.576386 4.787132 6.238432 43 H 11.257276 4.795941 3.547662 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630407 2.244216 0.000000 39 H 8.328812 4.695335 2.451466 0.000000 40 H 6.509416 6.336589 4.950424 4.296916 0.000000 41 H 4.093096 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880016 10.713765 8.884040 43 H 3.190408 6.906007 8.539482 10.563577 9.381002 41 42 43 41 H 0.000000 42 H 6.534197 0.000000 43 H 6.999256 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196610 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0143624388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000033 0.000026 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2875 894. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 0.000000308 -0.000000497 2 9 0.000000578 0.000002009 -0.000000465 3 9 0.000001533 -0.000000181 0.000000543 4 8 -0.000000607 -0.000000071 0.000000078 5 1 -0.000000477 -0.000000085 -0.000000411 6 7 0.000000664 -0.000000529 0.000000756 7 7 -0.000000147 -0.000000477 0.000000115 8 7 0.000000357 -0.000000586 0.000000471 9 7 -0.000000173 -0.000000249 -0.000000185 10 7 -0.000000477 -0.000000250 -0.000000028 11 6 0.000000414 0.000000096 -0.000000147 12 6 0.000000906 -0.000000577 0.000000213 13 6 0.000000273 -0.000000855 0.000000451 14 6 0.000000110 -0.000000177 0.000000116 15 6 0.000000306 0.000000014 0.000000334 16 6 0.000000358 0.000000787 -0.000000200 17 6 0.000000893 0.000001442 -0.000000134 18 6 0.000001308 0.000001349 0.000000045 19 6 0.000001251 0.000000637 0.000000383 20 6 0.000001281 0.000000284 0.000000408 21 6 -0.000000033 -0.000000204 -0.000000008 22 6 -0.000000352 -0.000000085 -0.000000075 23 6 -0.000001307 0.000000007 -0.000000390 24 6 -0.000000731 -0.000000032 -0.000000312 25 6 -0.000000733 -0.000000173 -0.000000226 26 6 -0.000001245 0.000000011 -0.000000289 27 6 -0.000001103 -0.000000203 -0.000000632 28 6 -0.000000509 -0.000000094 -0.000000230 29 6 -0.000000029 -0.000000452 -0.000000078 30 6 -0.000000107 -0.000000023 0.000000143 31 6 -0.000000566 -0.000000299 -0.000000035 32 1 0.000000023 0.000000086 0.000000039 33 1 0.000001247 -0.000000927 0.000000744 34 1 -0.000000148 0.000001058 -0.000000353 35 1 0.000001627 0.000001590 0.000000051 36 1 0.000000417 -0.000000666 0.000000338 37 1 -0.000001658 0.000000274 -0.000000698 38 1 -0.000001603 0.000000219 -0.000000689 39 1 -0.000001516 0.000000092 -0.000000594 40 1 0.000000347 -0.000000473 0.000000302 41 1 0.000000217 -0.000000433 0.000000259 42 1 0.000000629 -0.000001009 0.000000553 43 1 -0.000000236 -0.000001152 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000064 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 107 DE= 5.00D-12 DEPred=-3.14D-11 R=-1.59D-01 Trust test=-1.59D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00014 0.00105 0.00263 0.00312 0.00755 Eigenvalues --- 0.01187 0.01412 0.01558 0.01602 0.01808 Eigenvalues --- 0.01832 0.01898 0.01993 0.02018 0.02105 Eigenvalues --- 0.02119 0.02135 0.02173 0.02182 0.02211 Eigenvalues --- 0.02224 0.02235 0.02251 0.02344 0.02400 Eigenvalues --- 0.02449 0.02515 0.02568 0.02607 0.02713 Eigenvalues --- 0.02889 0.03935 0.04288 0.05281 0.05669 Eigenvalues --- 0.05724 0.05882 0.06623 0.06710 0.07521 Eigenvalues --- 0.08101 0.08508 0.09227 0.10342 0.12426 Eigenvalues --- 0.12862 0.14047 0.15465 0.15796 0.15870 Eigenvalues --- 0.15966 0.15997 0.16002 0.16021 0.16096 Eigenvalues --- 0.16387 0.17520 0.18763 0.20540 0.21228 Eigenvalues --- 0.21971 0.22360 0.22852 0.22920 0.23956 Eigenvalues --- 0.24103 0.24239 0.24364 0.24677 0.24997 Eigenvalues --- 0.25342 0.25875 0.26067 0.26690 0.28223 Eigenvalues --- 0.29044 0.29912 0.30587 0.31931 0.32231 Eigenvalues --- 0.33197 0.34237 0.34414 0.34950 0.35083 Eigenvalues --- 0.35214 0.35329 0.35388 0.35415 0.35473 Eigenvalues --- 0.35527 0.35636 0.35750 0.35806 0.35974 Eigenvalues --- 0.36026 0.36260 0.36933 0.40416 0.42296 Eigenvalues --- 0.42759 0.42891 0.44927 0.46054 0.46333 Eigenvalues --- 0.46936 0.48135 0.48455 0.48648 0.49574 Eigenvalues --- 0.51268 0.51652 0.51854 0.53006 0.53681 Eigenvalues --- 0.54359 0.56270 0.57546 0.58987 0.60661 Eigenvalues --- 0.65023 0.67954 1.35893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.15494993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59406 0.40594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 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D91 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D92 -3.14035 -0.00000 -0.00000 0.00000 0.00000 -3.14034 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.615271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714823 5.283723 7.309060 2 9 0 -1.130370 7.886358 3.768942 3 9 0 3.826286 9.716504 3.933269 4 8 0 3.137632 5.680846 4.877196 5 1 0 3.380799 5.430046 3.960002 6 7 0 5.335953 7.391603 0.973721 7 7 0 4.510234 5.992796 2.527537 8 7 0 5.002900 7.110375 3.114381 9 7 0 2.012578 7.549076 8.470225 10 7 0 -0.431838 9.366594 15.445778 11 6 0 4.730224 6.212085 1.245462 12 6 0 5.485307 7.930061 2.170496 13 6 0 4.930812 7.266200 4.557771 14 6 0 3.525322 6.992666 5.056350 15 6 0 2.377732 8.046686 4.914711 16 6 0 1.040004 7.523745 4.556923 17 6 0 0.084637 8.353388 4.103972 18 6 0 0.277568 9.784819 4.203533 19 6 0 1.553453 10.216504 4.185640 20 6 0 2.587042 9.398810 4.376369 21 6 0 3.030355 7.621046 6.288095 22 6 0 2.280744 6.932592 7.358752 23 6 0 1.075174 5.487422 8.887485 24 6 0 1.326178 6.745618 9.353967 25 6 0 0.940858 7.293132 10.667805 26 6 0 0.253456 6.519191 11.609389 27 6 0 -0.101760 7.047203 12.837646 28 6 0 0.228700 8.370370 13.146669 29 6 0 0.915399 9.153504 12.215155 30 6 0 1.265567 8.614979 10.988906 31 6 0 -0.136887 8.921819 14.418764 32 1 0 4.443801 5.496632 0.488036 33 1 0 5.924486 8.890447 2.396128 34 1 0 0.834936 6.468763 4.676341 35 1 0 -0.580544 10.403782 4.459121 36 1 0 3.635185 8.426695 6.690387 37 1 0 0.561141 4.674034 9.376895 38 1 0 -0.009780 5.491629 11.387390 39 1 0 -0.634072 6.439705 13.560200 40 1 0 1.171306 10.179048 12.455024 41 1 0 1.797342 9.215178 10.261670 42 1 0 5.269831 8.266229 4.808501 43 1 0 5.592488 6.534093 5.027338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234622 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845356 4.930350 4.201402 0.000000 5 H 3.743404 5.140100 4.309628 0.981466 0.000000 6 N 7.595542 7.061967 4.055020 4.795459 4.072862 7 N 5.583912 6.078082 4.038548 2.739023 1.908996 8 N 5.634131 6.216719 2.974375 2.937736 2.483906 9 N 2.562965 5.665152 5.345208 4.203081 5.167633 10 N 9.353297 11.790995 12.279736 11.748224 12.726180 11 C 6.835329 6.596795 4.508033 4.001007 3.130697 12 C 6.901050 6.806182 3.008504 4.230457 3.725769 13 C 4.673585 6.143677 2.759342 2.414721 2.476152 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715685 3.693951 2.418642 2.485167 2.960476 16 C 3.612110 2.337290 3.600070 2.810497 3.196751 17 C 4.727890 1.344100 3.985871 4.130513 4.408100 18 C 5.654190 2.403188 3.559650 5.047413 5.352887 19 C 5.840730 3.578564 2.340825 4.853871 5.128381 20 C 5.127903 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908478 3.875470 23 C 1.715246 6.067850 7.070927 4.513708 5.440523 24 C 2.543586 6.207128 6.667884 4.945360 5.920056 25 C 3.989726 7.227463 7.717020 6.399721 7.376925 26 C 4.706889 8.078164 9.050455 7.371818 8.335444 27 C 6.080715 9.165348 10.091711 8.702261 9.672434 28 C 6.768577 9.488051 9.982056 9.169494 10.147714 29 C 6.299528 8.782332 8.796582 8.416847 9.385621 30 C 4.984011 7.641943 7.586346 7.033261 8.001468 31 C 8.198322 10.746065 11.237610 10.595655 11.573777 32 H 7.349763 6.895398 5.482543 4.583093 3.631660 33 H 7.407201 7.256983 2.729032 4.921767 4.570603 34 H 3.018233 2.587543 4.477516 2.442041 2.841389 35 H 6.293319 2.667598 4.490993 6.025424 6.378041 36 H 3.734812 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680522 8.106833 5.281976 6.153435 38 H 4.432861 8.064193 9.387699 7.233577 8.164920 39 H 6.777193 9.909987 11.104503 9.497166 10.454779 40 H 7.123241 9.273735 8.937738 9.029049 9.979993 41 H 4.917424 7.245190 6.664578 6.578787 7.519680 42 H 5.271263 6.495195 2.225567 3.351894 3.511740 43 H 4.669686 6.972016 3.800552 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201658 6.631428 6.149760 0.000000 10 N 15.703771 14.236837 13.663464 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889111 12.317401 14 C 4.483904 2.892177 2.443018 3.775252 11.368151 15 C 4.971078 3.803239 3.318038 3.608688 10.979035 16 C 5.595711 4.301710 4.237493 4.032428 11.141346 17 C 6.188685 5.257704 5.168528 4.840252 11.398679 18 C 6.461148 5.924851 5.537839 5.119908 11.272366 19 C 5.709974 5.415863 4.763856 5.067903 11.465358 20 C 4.812838 4.326405 3.558921 4.528927 11.473730 21 C 5.797499 4.356953 3.771496 2.408888 9.944690 22 C 7.093210 5.403192 5.045437 1.298976 8.870313 23 C 9.187372 7.245963 7.168663 2.302879 7.767256 24 C 9.312579 7.570014 7.251467 1.377567 6.860779 25 C 10.644333 8.983055 8.578333 2.458342 5.386332 26 C 11.819911 10.043768 9.750480 3.742929 4.826512 27 C 13.055269 11.343748 10.981959 4.878183 3.505835 28 C 13.237171 11.694031 11.181565 5.072068 2.591268 29 C 12.207188 10.805686 10.183620 4.219299 3.506762 30 C 10.879734 9.433900 8.845317 2.835124 4.828024 31 C 14.596669 13.098710 12.549416 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129288 7.348262 14.523186 34 H 5.900863 4.283891 4.497033 4.116731 11.224211 35 H 7.498411 7.007413 6.620400 5.564403 11.036508 36 H 6.053454 4.900908 4.048600 2.563375 9.699533 37 H 10.039788 8.015496 8.055064 3.345831 7.735468 38 H 11.858806 9.958850 9.807649 4.102789 5.627077 39 H 13.963050 12.181267 11.888666 5.843227 3.487547 40 H 12.527348 11.279545 10.552036 4.848000 3.489235 41 H 10.105107 8.806835 8.111075 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119055 43 H 4.151258 2.777279 2.083056 5.069460 12.363634 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612257 1.516181 0.000000 15 C 4.728993 4.147450 2.693470 1.564603 0.000000 16 C 5.128738 5.061703 3.899323 2.590035 1.480202 17 C 5.859841 5.751936 4.987316 3.820589 2.451459 18 C 6.429678 5.890153 5.302980 4.367072 2.817369 19 C 5.896770 4.974747 4.499925 3.878084 2.432919 20 C 4.954899 3.927218 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579008 22 C 6.625059 6.179172 3.870356 2.617946 2.687741 23 C 8.502061 8.398434 6.064356 4.790259 4.901981 24 C 8.810224 8.384719 6.022283 4.833920 4.744000 25 C 10.213153 9.657222 7.297463 6.185318 5.977502 26 C 11.293659 10.883726 8.494763 7.339727 7.187801 27 C 12.586668 12.074056 9.691804 8.585293 8.361802 28 C 12.905838 12.177938 9.853843 8.844154 8.514003 29 C 11.980776 11.102974 8.849914 7.920190 7.527280 30 C 10.616612 9.799983 7.524143 6.552374 6.201266 31 C 14.302704 13.513428 11.209900 10.236612 9.869964 32 H 1.080558 3.136397 4.464448 4.893998 5.510615 33 H 3.150224 1.079874 2.880671 4.053929 4.431101 34 H 5.197123 5.480930 4.174465 2.767139 2.219658 35 H 7.490139 6.939138 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176830 2.208760 37 H 9.266448 9.315648 7.002664 5.729706 5.880975 38 H 11.218084 11.004229 8.614073 7.404872 7.356908 39 H 13.434294 13.015118 10.615778 9.482710 9.295043 40 H 12.411969 11.377172 9.218740 8.392544 7.928350 41 H 9.945470 8.984415 6.793498 5.917840 5.503834 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120761 4.175541 4.701417 4.624033 3.882095 23 C 4.785563 5.663649 6.406497 6.685830 6.159129 24 C 4.868164 5.629281 6.071515 6.229793 5.779766 25 C 6.116036 6.703817 6.959545 7.137215 6.835639 26 C 7.166942 7.728134 8.093924 8.394770 8.127386 27 C 8.372640 8.832775 9.065668 9.361699 9.184384 28 C 8.669414 9.043861 9.054432 9.244633 9.139893 29 C 7.830719 8.192780 8.061729 8.124666 8.018798 30 C 6.527793 6.990375 6.956001 6.995155 6.788691 31 C 10.029736 10.332818 10.259995 10.452287 10.416190 32 H 5.678984 6.343372 7.039245 6.656094 5.813234 33 H 5.513173 6.108109 5.996190 4.905784 3.913863 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619813 6.447358 7.277651 7.658511 7.171684 38 H 7.203251 7.826031 8.373879 8.754048 8.435874 39 H 9.221533 9.674656 9.978381 10.340786 10.172248 40 H 8.333539 8.617073 8.309108 8.278294 8.238795 41 H 5.998221 6.449286 6.271780 6.162814 5.940885 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102574 4.727441 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703384 4.228931 32 H 6.336533 7.344899 9.049778 9.480732 10.914473 33 H 5.013460 6.460472 8.788294 8.611403 9.788187 34 H 2.957257 3.082341 4.330644 4.711492 6.048838 35 H 4.911960 5.352008 6.820733 6.401350 7.109048 36 H 1.084771 2.124516 4.474396 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149339 6.477270 6.206925 7.349719 43 H 3.055406 4.069637 6.033438 6.079956 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928500 13.250633 13.647947 12.780753 11.405855 33 H 11.075541 12.195839 12.177299 11.026035 9.778407 34 H 6.957572 8.235222 8.702304 8.003001 6.681329 35 H 8.179971 9.038558 8.958970 7.997318 7.017552 36 H 6.266676 7.325063 7.300061 6.200689 4.912006 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629498 9.736898 9.744173 8.637526 7.372459 43 H 8.475191 9.679290 9.902812 8.966671 7.654582 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093401 5.613452 6.080086 0.000000 35 H 10.079064 8.068066 6.990103 4.187498 0.000000 36 H 8.614029 6.907119 4.888418 3.966267 5.163312 37 H 6.629583 9.734656 9.760877 5.038970 7.636619 38 H 4.579475 11.774139 11.296472 6.834217 8.512105 39 H 2.673054 14.055449 13.177910 9.004542 9.927054 40 H 2.673625 13.260582 11.199759 8.624805 8.188647 41 H 4.594424 10.786810 8.888505 6.298009 6.382530 42 H 11.046247 5.198020 2.576386 4.787132 6.238436 43 H 11.257259 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630401 2.244216 0.000000 39 H 8.328806 4.695334 2.451467 0.000000 40 H 6.509414 6.336588 4.950424 4.296916 0.000000 41 H 4.093096 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880004 10.713752 8.884036 43 H 3.190409 6.906006 8.539461 10.563555 9.380995 41 42 43 41 H 0.000000 42 H 6.534198 0.000000 43 H 6.999256 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138592683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1949 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3405 2659. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001043 0.000000133 -0.000000411 2 9 0.000000593 0.000001978 -0.000000409 3 9 0.000001394 -0.000000229 0.000000576 4 8 -0.000000604 -0.000000090 -0.000000211 5 1 -0.000000484 -0.000000003 -0.000000138 6 7 0.000000756 -0.000000337 0.000000420 7 7 0.000000025 -0.000000311 0.000000050 8 7 0.000000354 -0.000000568 0.000000320 9 7 -0.000000292 -0.000000171 -0.000000092 10 7 -0.000000593 -0.000000178 0.000000155 11 6 0.000000181 -0.000000241 0.000000172 12 6 0.000000839 -0.000000644 0.000000585 13 6 0.000000247 -0.000000833 0.000000336 14 6 0.000000012 -0.000000193 0.000000075 15 6 0.000000549 0.000000124 0.000000022 16 6 0.000000353 0.000000915 -0.000000180 17 6 0.000000668 0.000001380 -0.000000186 18 6 0.000001345 0.000001273 0.000000180 19 6 0.000001604 0.000000761 0.000000331 20 6 0.000001130 0.000000244 0.000000361 21 6 0.000000041 -0.000000288 0.000000166 22 6 -0.000000260 -0.000000097 -0.000000099 23 6 -0.000001176 0.000000095 -0.000000505 24 6 -0.000000740 -0.000000079 -0.000000277 25 6 -0.000000679 -0.000000118 -0.000000220 26 6 -0.000001212 0.000000029 -0.000000393 27 6 -0.000001142 0.000000177 -0.000000401 28 6 -0.000000618 -0.000000156 -0.000000086 29 6 -0.000000126 -0.000000445 0.000000226 30 6 -0.000000114 -0.000000215 0.000000129 31 6 -0.000000344 -0.000000510 -0.000000637 32 1 0.000000036 0.000000091 -0.000000020 33 1 0.000001220 -0.000000877 0.000000776 34 1 -0.000000151 0.000000937 -0.000000377 35 1 0.000001600 0.000001609 0.000000091 36 1 0.000000408 -0.000000616 0.000000350 37 1 -0.000001651 0.000000280 -0.000000728 38 1 -0.000001637 0.000000209 -0.000000700 39 1 -0.000001525 0.000000121 -0.000000672 40 1 0.000000353 -0.000000544 0.000000275 41 1 0.000000273 -0.000000420 0.000000238 42 1 0.000000614 -0.000001019 0.000000577 43 1 -0.000000203 -0.000001178 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000088 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 108 DE= -4.09D-12 DEPred=-3.62D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00007 0.00162 0.00237 0.00387 0.00745 Eigenvalues --- 0.01223 0.01466 0.01547 0.01603 0.01825 Eigenvalues --- 0.01852 0.01899 0.01992 0.02022 0.02108 Eigenvalues --- 0.02120 0.02133 0.02173 0.02184 0.02213 Eigenvalues --- 0.02224 0.02235 0.02249 0.02342 0.02448 Eigenvalues --- 0.02475 0.02521 0.02562 0.02607 0.02729 Eigenvalues --- 0.02859 0.03900 0.04352 0.05344 0.05660 Eigenvalues --- 0.05735 0.05912 0.06614 0.06736 0.07544 Eigenvalues --- 0.08037 0.08495 0.09236 0.10416 0.12512 Eigenvalues --- 0.12961 0.14289 0.15546 0.15832 0.15883 Eigenvalues --- 0.15966 0.15997 0.16002 0.16021 0.16095 Eigenvalues --- 0.16493 0.17547 0.18755 0.20558 0.21163 Eigenvalues --- 0.22003 0.22480 0.22875 0.22921 0.23983 Eigenvalues --- 0.24079 0.24256 0.24438 0.24709 0.24997 Eigenvalues --- 0.25330 0.25868 0.26180 0.26765 0.28191 Eigenvalues --- 0.29029 0.29863 0.30743 0.31936 0.32254 Eigenvalues --- 0.33204 0.34335 0.34418 0.34964 0.35048 Eigenvalues --- 0.35240 0.35319 0.35379 0.35429 0.35472 Eigenvalues --- 0.35521 0.35634 0.35729 0.35799 0.35952 Eigenvalues --- 0.36006 0.36228 0.36992 0.40425 0.42317 Eigenvalues --- 0.42761 0.43337 0.45115 0.46044 0.46358 Eigenvalues --- 0.46939 0.48078 0.48490 0.48816 0.49662 Eigenvalues --- 0.51244 0.51640 0.51879 0.53057 0.53800 Eigenvalues --- 0.54393 0.56342 0.57498 0.58951 0.60891 Eigenvalues --- 0.64989 0.68497 1.34694 Eigenvalue 1 is 6.58D-05 Eigenvector: D76 D75 D78 D80 D77 1 0.38770 0.37138 0.34792 0.33359 0.33161 D79 D57 D53 D58 D51 1 0.31727 0.14481 0.13371 0.11946 -0.11740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.94008875D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57496 0.42504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 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2.51646 R32 2.79155 -0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64432 0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 -0.00000 0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A1 1.55331 0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 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2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 -0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.545902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714869 5.283711 7.309075 2 9 0 -1.130383 7.886319 3.768980 3 9 0 3.826258 9.716507 3.933246 4 8 0 3.137652 5.680847 4.877197 5 1 0 3.380819 5.430048 3.960002 6 7 0 5.335945 7.391611 0.973710 7 7 0 4.510242 5.992804 2.527533 8 7 0 5.002898 7.110389 3.114371 9 7 0 2.012584 7.549079 8.470223 10 7 0 -0.431856 9.366604 15.445766 11 6 0 4.730227 6.212089 1.245457 12 6 0 5.485296 7.930075 2.170482 13 6 0 4.930814 7.266220 4.557761 14 6 0 3.525330 6.992670 5.056348 15 6 0 2.377730 8.046680 4.914715 16 6 0 1.040002 7.523727 4.556940 17 6 0 0.084623 8.353360 4.103998 18 6 0 0.277543 9.784793 4.203556 19 6 0 1.553423 10.216488 4.185647 20 6 0 2.587023 9.398805 4.376366 21 6 0 3.030364 7.621049 6.288094 22 6 0 2.280763 6.932590 7.358756 23 6 0 1.075212 5.487413 8.887496 24 6 0 1.326193 6.745616 9.353969 25 6 0 0.940862 7.293134 10.667802 26 6 0 0.253373 6.519224 11.609348 27 6 0 -0.101849 7.047238 12.837602 28 6 0 0.228692 8.370377 13.146661 29 6 0 0.915475 9.153481 12.215184 30 6 0 1.265648 8.614955 10.988937 31 6 0 -0.136901 8.921828 14.418754 32 1 0 4.443808 5.496630 0.488035 33 1 0 5.924467 8.890466 2.396109 34 1 0 0.834946 6.468743 4.676362 35 1 0 -0.580572 10.403748 4.459153 36 1 0 3.635192 8.426701 6.690384 37 1 0 0.561196 4.674018 9.376914 38 1 0 -0.009932 5.491687 11.387319 39 1 0 -0.634228 6.439764 13.560127 40 1 0 1.171442 10.179003 12.455080 41 1 0 1.797486 9.215131 10.261729 42 1 0 5.269821 8.266253 4.808485 43 1 0 5.592502 6.534122 5.027329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234624 0.000000 3 F 5.958511 5.286289 0.000000 4 O 2.845357 4.930352 4.201401 0.000000 5 H 3.743406 5.140107 4.309625 0.981466 0.000000 6 N 7.595544 7.061987 4.055015 4.795458 4.072861 7 N 5.583911 6.078094 4.038542 2.739021 1.908994 8 N 5.634130 6.216729 2.974372 2.937735 2.483904 9 N 2.562965 5.665126 5.345215 4.203083 5.167635 10 N 9.353298 11.790950 12.279742 11.748227 12.726183 11 C 6.835330 6.596814 4.508028 4.001006 3.130695 12 C 6.901050 6.806197 3.008502 4.230457 3.725768 13 C 4.673582 6.143680 2.759343 2.414721 2.476152 14 C 3.357542 4.912390 2.961621 1.379591 1.914327 15 C 3.715688 3.693952 2.418643 2.485168 2.960478 16 C 3.612113 2.337290 3.600069 2.810499 3.196756 17 C 4.727892 1.344100 3.985869 4.130514 4.408106 18 C 5.654193 2.403189 3.559650 5.047415 5.352892 19 C 5.840732 3.578563 2.340826 4.853871 5.128382 20 C 5.127907 4.059019 1.353881 3.791733 4.068723 21 C 2.869856 4.871152 3.251108 2.401360 3.216103 22 C 1.743991 5.043015 4.676844 2.908481 3.875472 23 C 1.715246 6.067833 7.070933 4.513710 5.440525 24 C 2.543586 6.207098 6.667890 4.945363 5.920058 25 C 3.989726 7.227424 7.717026 6.399724 7.376927 26 C 4.706889 8.078062 9.050451 7.371824 8.335449 27 C 6.080716 9.165252 10.091709 8.702267 9.672438 28 C 6.768578 9.488008 9.982063 9.169497 10.147716 29 C 6.299528 8.782345 8.796599 8.416847 9.385622 30 C 4.984011 7.641966 7.586364 7.033261 8.001469 31 C 8.198322 10.746021 11.237616 10.595658 11.573779 32 H 7.349764 6.895420 5.482537 4.583091 3.631658 33 H 7.407201 7.256996 2.729032 4.921767 4.570602 34 H 3.018235 2.587543 4.477515 2.442041 2.841395 35 H 6.293320 2.667599 4.490994 6.025425 6.378046 36 H 3.734810 5.615809 3.049904 3.327899 4.061973 37 H 2.445127 6.680511 8.106839 5.281977 6.153437 38 H 4.432862 8.064041 9.387687 7.233586 8.164927 39 H 6.777194 9.909855 11.104495 9.497174 10.454784 40 H 7.123241 9.273787 8.937762 9.029048 9.979993 41 H 4.917423 7.245270 6.664607 6.578784 7.519678 42 H 5.271261 6.495193 2.225568 3.351894 3.511740 43 H 4.669681 6.972019 3.800554 2.603249 2.692528 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201661 6.631429 6.149763 0.000000 10 N 15.703774 14.236839 13.663467 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203584 14.605117 13 C 3.609055 2.433165 1.453565 4.889114 12.317406 14 C 4.483906 2.892177 2.443018 3.775253 11.368152 15 C 4.971084 3.803242 3.318040 3.608681 10.979025 16 C 5.595723 4.301718 4.237499 4.032412 11.141324 17 C 6.188703 5.257715 5.168536 4.840230 11.398645 18 C 6.461165 5.924861 5.537847 5.119887 11.272329 19 C 5.709986 5.415868 4.763860 5.067889 11.465335 20 C 4.812844 4.326407 3.558923 4.528922 11.473721 21 C 5.797502 4.356953 3.771496 2.408888 9.944691 22 C 7.093212 5.403193 5.045437 1.298976 8.870312 23 C 9.187374 7.245963 7.168664 2.302879 7.767257 24 C 9.312581 7.570015 7.251469 1.377567 6.860779 25 C 10.644335 8.983057 8.578336 2.458343 5.386332 26 C 11.819915 10.043774 9.750491 3.742930 4.826512 27 C 13.055273 11.343753 10.981969 4.878183 3.505835 28 C 13.237174 11.694033 11.181568 5.072068 2.591268 29 C 12.207190 10.805684 10.183616 4.219299 3.506762 30 C 10.879736 9.433897 8.845312 2.835123 4.828024 31 C 14.596672 13.098712 12.549419 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592947 16.201312 33 H 2.148521 3.227034 2.129287 7.348266 14.523191 34 H 5.900873 4.283897 4.497038 4.116715 11.224190 35 H 7.498430 7.007422 6.620407 5.564376 11.036459 36 H 6.053456 4.900907 4.048600 2.563378 9.699537 37 H 10.039790 8.015496 8.055064 3.345831 7.735469 38 H 11.858810 9.958860 9.807667 4.102790 5.627077 39 H 13.963054 12.181275 11.888681 5.843227 3.487547 40 H 12.527350 11.279540 10.552027 4.848000 3.489235 41 H 10.105108 8.806828 8.111062 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119060 43 H 4.151257 2.777281 2.083056 5.069464 12.363643 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612259 1.516181 0.000000 15 C 4.728998 4.147455 2.693469 1.564603 0.000000 16 C 5.128749 5.061713 3.899324 2.590035 1.480202 17 C 5.859857 5.751949 4.987318 3.820590 2.451459 18 C 6.429693 5.890166 5.302981 4.367073 2.817369 19 C 5.896779 4.974756 4.499925 3.878084 2.432918 20 C 4.954904 3.927223 3.173985 2.670633 1.470328 21 C 5.504806 4.803844 2.594545 1.468690 1.579007 22 C 6.625061 6.179175 3.870356 2.617946 2.687738 23 C 8.502062 8.398436 6.064357 4.790259 4.901978 24 C 8.810226 8.384722 6.022287 4.833921 4.743993 25 C 10.213155 9.657226 7.297468 6.185319 5.977493 26 C 11.293661 10.883735 8.494782 7.339732 7.187775 27 C 12.586670 12.074065 9.691822 8.585297 8.361778 28 C 12.905840 12.177942 9.853848 8.844155 8.513993 29 C 11.980778 11.102973 8.849906 7.920188 7.527286 30 C 10.616613 9.799981 7.524131 6.552372 6.201276 31 C 14.302705 13.513432 11.209904 10.236613 9.869955 32 H 1.080558 3.136397 4.464448 4.893999 5.510620 33 H 3.150224 1.079875 2.880670 4.053931 4.431106 34 H 5.197133 5.480938 4.174466 2.767138 2.219658 35 H 7.490156 6.939152 6.342648 5.371268 3.809837 36 H 5.979200 4.909076 2.751987 2.176830 2.208761 37 H 9.266449 9.315649 7.002664 5.729706 5.880974 38 H 11.218086 11.004243 8.614105 7.404879 7.356869 39 H 13.434296 13.015130 10.615805 9.482715 9.295010 40 H 12.411970 11.377168 9.218721 8.392541 7.928368 41 H 9.945471 8.984408 6.793471 5.917835 5.503863 42 H 4.148003 2.668053 1.085291 2.174098 2.902359 43 H 3.892272 3.181470 1.092836 2.117619 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766301 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739512 4.074938 3.652115 2.647957 22 C 3.120754 4.175532 4.701409 4.624028 3.882095 23 C 4.785555 5.663636 6.406485 6.685823 6.159128 24 C 4.868147 5.629257 6.071493 6.229779 5.779761 25 C 6.116015 6.703786 6.959514 7.137196 6.835632 26 C 7.166887 7.728053 8.093842 8.394714 8.127357 27 C 8.372589 8.832699 9.065590 9.361646 9.184358 28 C 8.669392 9.043827 9.054397 9.244611 9.139884 29 C 7.830729 8.192792 8.061743 8.124680 8.018811 30 C 6.527808 6.990396 6.956024 6.995175 6.788708 31 C 10.029714 10.332784 10.259959 10.452264 10.416181 32 H 5.678996 6.343389 7.039262 6.656104 5.813238 33 H 5.513181 6.108121 5.996202 4.905793 3.913868 34 H 1.081342 2.107693 3.395650 3.847415 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478786 4.393326 4.393465 3.716289 2.719986 37 H 5.619808 6.447350 7.277645 7.658508 7.171685 38 H 7.203168 7.825911 8.373761 8.753966 8.435829 39 H 9.221464 9.674553 9.978275 10.340712 10.172209 40 H 8.333570 8.617118 8.309158 8.278335 8.238823 41 H 5.998270 6.449356 6.271858 6.162877 5.940926 42 H 4.301859 5.233562 5.253070 4.242989 2.943944 43 H 4.682503 5.873576 6.284445 5.530136 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024654 2.507773 1.399316 27 C 7.282587 5.975595 4.407025 3.777033 2.419864 28 C 7.446530 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511919 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914473 33 H 5.013462 6.460474 8.788296 8.611406 9.788191 34 H 2.957254 3.082334 4.330634 4.711475 6.048818 35 H 4.911955 5.351997 6.820718 6.401321 7.109008 36 H 1.084771 2.124516 4.474396 3.905408 4.936015 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228434 6.870010 5.065830 4.650651 3.402160 40 H 6.930399 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038078 2.672947 2.143075 42 H 2.760561 4.149338 6.477270 6.206929 7.349724 43 H 3.055403 4.069637 6.033440 6.079962 7.350428 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647947 12.780756 11.405858 33 H 11.075552 12.195850 12.177304 11.026033 9.778404 34 H 6.957519 8.235174 8.702283 8.003009 6.681342 35 H 8.179870 9.038460 8.958923 7.997333 7.017577 36 H 6.266688 7.325073 7.300064 6.200684 4.912000 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629518 9.736917 9.744178 8.637516 7.372447 43 H 8.475228 9.679322 9.902820 8.966654 7.654561 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464218 4.165480 0.000000 34 H 10.093380 5.613463 6.080092 0.000000 35 H 10.079017 8.068084 6.990115 4.187498 0.000000 36 H 8.614032 6.907120 4.888420 3.966266 5.163310 37 H 6.629583 9.734656 9.760878 5.038965 7.636610 38 H 4.579474 11.774134 11.296488 6.834136 8.511960 39 H 2.673054 14.055445 13.177925 9.004476 9.926921 40 H 2.673625 13.260587 11.199752 8.624831 8.188706 41 H 4.594425 10.786815 8.888496 6.298052 6.382621 42 H 11.046252 5.198020 2.576385 4.787130 6.238430 43 H 11.257267 4.795944 3.547657 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328820 4.695334 2.451467 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093078 4.788842 4.289260 4.949275 2.476241 42 H 2.497858 7.479695 8.880038 10.713780 8.884015 43 H 3.190402 6.906005 8.539521 10.563603 9.380960 41 42 43 41 H 0.000000 42 H 6.534167 0.000000 43 H 6.999207 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196608 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141053962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000077 -0.000056 0.000038 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2278 1531. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2819 108. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 0.000000250 -0.000000495 2 9 0.000000533 0.000001933 -0.000000456 3 9 0.000001255 -0.000000251 0.000000680 4 8 -0.000000718 -0.000000167 -0.000000004 5 1 -0.000000463 -0.000000014 -0.000000236 6 7 0.000000775 -0.000000430 0.000000357 7 7 -0.000000024 -0.000000320 0.000000100 8 7 0.000000301 -0.000000646 0.000000188 9 7 -0.000000227 -0.000000192 0.000000032 10 7 -0.000000412 -0.000000399 -0.000000297 11 6 0.000000212 -0.000000149 0.000000183 12 6 0.000000864 -0.000000595 0.000000770 13 6 0.000000217 -0.000000917 0.000000406 14 6 0.000000333 0.000000133 -0.000000008 15 6 0.000000241 -0.000000021 -0.000000157 16 6 0.000000436 0.000000826 -0.000000131 17 6 0.000000742 0.000001722 -0.000000185 18 6 0.000001185 0.000000904 0.000000090 19 6 0.000001674 0.000000845 0.000000328 20 6 0.000001392 0.000000311 0.000000399 21 6 0.000000004 -0.000000410 0.000000427 22 6 -0.000000238 -0.000000167 -0.000000195 23 6 -0.000001272 0.000000091 -0.000000414 24 6 -0.000000693 -0.000000056 -0.000000324 25 6 -0.000000697 -0.000000123 -0.000000218 26 6 -0.000001199 0.000000042 -0.000000357 27 6 -0.000001052 0.000000019 -0.000000523 28 6 -0.000000573 -0.000000204 -0.000000163 29 6 -0.000000128 -0.000000465 0.000000071 30 6 -0.000000140 -0.000000166 0.000000086 31 6 -0.000000570 -0.000000172 0.000000053 32 1 0.000000050 0.000000108 -0.000000041 33 1 0.000001234 -0.000000876 0.000000690 34 1 -0.000000162 0.000000953 -0.000000378 35 1 0.000001599 0.000001694 0.000000079 36 1 0.000000382 -0.000000559 0.000000267 37 1 -0.000001638 0.000000276 -0.000000746 38 1 -0.000001585 0.000000177 -0.000000678 39 1 -0.000001484 0.000000076 -0.000000606 40 1 0.000000323 -0.000000467 0.000000277 41 1 0.000000203 -0.000000391 0.000000238 42 1 0.000000646 -0.000001043 0.000000570 43 1 -0.000000220 -0.000001161 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000044 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 109 DE= 7.73D-12 DEPred=-7.55D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00013 0.00081 0.00230 0.00310 0.00767 Eigenvalues --- 0.01154 0.01430 0.01562 0.01596 0.01811 Eigenvalues --- 0.01840 0.01894 0.01997 0.02017 0.02111 Eigenvalues --- 0.02119 0.02133 0.02173 0.02181 0.02210 Eigenvalues --- 0.02223 0.02235 0.02250 0.02342 0.02412 Eigenvalues --- 0.02449 0.02517 0.02564 0.02606 0.02705 Eigenvalues --- 0.02870 0.03913 0.04497 0.05304 0.05674 Eigenvalues --- 0.05756 0.05908 0.06635 0.06806 0.07563 Eigenvalues --- 0.08071 0.08471 0.09229 0.10277 0.12486 Eigenvalues --- 0.12909 0.14317 0.15478 0.15825 0.15891 Eigenvalues --- 0.15966 0.15997 0.16002 0.16021 0.16094 Eigenvalues --- 0.16434 0.17499 0.18878 0.20507 0.21182 Eigenvalues --- 0.21996 0.22398 0.22898 0.22982 0.23986 Eigenvalues --- 0.24087 0.24272 0.24369 0.24700 0.24998 Eigenvalues --- 0.25342 0.25863 0.26142 0.26792 0.28198 Eigenvalues --- 0.29064 0.29895 0.30652 0.31879 0.32223 Eigenvalues --- 0.33193 0.34268 0.34400 0.34971 0.35085 Eigenvalues --- 0.35243 0.35317 0.35382 0.35428 0.35473 Eigenvalues --- 0.35521 0.35631 0.35739 0.35800 0.35949 Eigenvalues --- 0.36004 0.36228 0.36948 0.40422 0.42376 Eigenvalues --- 0.42762 0.43243 0.44850 0.46039 0.46334 Eigenvalues --- 0.46956 0.48104 0.48515 0.48990 0.49700 Eigenvalues --- 0.51265 0.51653 0.51859 0.53070 0.53826 Eigenvalues --- 0.54357 0.56362 0.57323 0.58947 0.60707 Eigenvalues --- 0.64964 0.68276 1.34150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.68278908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.74517 0.04432 0.21051 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 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-0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.498525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714850 5.283720 7.309068 2 9 0 -1.130378 7.886320 3.768961 3 9 0 3.826263 9.716510 3.933259 4 8 0 3.137650 5.680848 4.877201 5 1 0 3.380822 5.430046 3.960009 6 7 0 5.335938 7.391612 0.973713 7 7 0 4.510250 5.992798 2.527539 8 7 0 5.002900 7.110387 3.114376 9 7 0 2.012586 7.549079 8.470226 10 7 0 -0.431846 9.366599 15.445772 11 6 0 4.730230 6.212085 1.245462 12 6 0 5.485289 7.930077 2.170485 13 6 0 4.930815 7.266217 4.557765 14 6 0 3.525329 6.992672 5.056350 15 6 0 2.377729 8.046680 4.914711 16 6 0 1.040004 7.523726 4.556929 17 6 0 0.084627 8.353361 4.103984 18 6 0 0.277546 9.784793 4.203543 19 6 0 1.553426 10.216490 4.185641 20 6 0 2.587024 9.398806 4.376366 21 6 0 3.030360 7.621051 6.288094 22 6 0 2.280758 6.932593 7.358755 23 6 0 1.075197 5.487419 8.887491 24 6 0 1.326190 6.745619 9.353969 25 6 0 0.940863 7.293134 10.667804 26 6 0 0.253385 6.519220 11.609354 27 6 0 -0.101835 7.047232 12.837610 28 6 0 0.228698 8.370374 13.146666 29 6 0 0.915471 9.153482 12.215185 30 6 0 1.265642 8.614957 10.988937 31 6 0 -0.136893 8.921823 14.418760 32 1 0 4.443814 5.496624 0.488040 33 1 0 5.924453 8.890471 2.396110 34 1 0 0.834947 6.468743 4.676350 35 1 0 -0.580570 10.403749 4.459135 36 1 0 3.635184 8.426707 6.690382 37 1 0 0.561174 4.674027 9.376905 38 1 0 -0.009914 5.491680 11.387328 39 1 0 -0.634207 6.439755 13.560137 40 1 0 1.171433 10.179006 12.455079 41 1 0 1.797473 9.215137 10.261726 42 1 0 5.269826 8.266250 4.808491 43 1 0 5.592499 6.534117 5.027333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234616 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845356 4.930351 4.201402 0.000000 5 H 3.743404 5.140108 4.309630 0.981466 0.000000 6 N 7.595539 7.061968 4.055019 4.795456 4.072859 7 N 5.583912 6.078094 4.038554 2.739024 1.908996 8 N 5.634131 6.216724 2.974377 2.937736 2.483904 9 N 2.562965 5.665143 5.345208 4.203081 5.167633 10 N 9.353297 11.790975 12.279735 11.748224 12.726180 11 C 6.835327 6.596804 4.508037 4.001006 3.130695 12 C 6.901047 6.806180 3.008501 4.230455 3.725766 13 C 4.673585 6.143680 2.759343 2.414721 2.476150 14 C 3.357543 4.912391 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960478 16 C 3.612107 2.337290 3.600070 2.810497 3.196755 17 C 4.727884 1.344100 3.985871 4.130513 4.408107 18 C 5.654183 2.403188 3.559651 5.047413 5.352893 19 C 5.840725 3.578564 2.340826 4.853871 5.128385 20 C 5.127900 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871154 3.251101 2.401358 3.216102 22 C 1.743991 5.043021 4.676837 2.908478 3.875470 23 C 1.715246 6.067836 7.070926 4.513708 5.440523 24 C 2.543585 6.207112 6.667883 4.945360 5.920056 25 C 3.989726 7.227444 7.717019 6.399721 7.376925 26 C 4.706889 8.078089 9.050445 7.371821 8.335445 27 C 6.080715 9.165280 10.091703 8.702263 9.672435 28 C 6.768577 9.488032 9.982056 9.169493 10.147714 29 C 6.299528 8.782363 8.796591 8.416845 9.385620 30 C 4.984011 7.641981 7.586355 7.033259 8.001467 31 C 8.198321 10.746046 11.237609 10.595655 11.573777 32 H 7.349762 6.895412 5.482548 4.583092 3.631659 33 H 7.407197 7.256975 2.729023 4.921764 4.570600 34 H 3.018230 2.587544 4.477516 2.442040 2.841394 35 H 6.293311 2.667598 4.490994 6.025423 6.378047 36 H 3.734812 5.615808 3.049890 3.327898 4.061972 37 H 2.445127 6.680510 8.106832 5.281975 6.153434 38 H 4.432861 8.064072 9.387682 7.233581 8.164923 39 H 6.777193 9.909887 11.104490 9.497169 10.454780 40 H 7.123241 9.273801 8.937754 9.029046 9.979992 41 H 4.917424 7.245279 6.664598 6.578783 7.519678 42 H 5.271264 6.495197 2.225569 3.351895 3.511739 43 H 4.669687 6.972018 3.800554 2.603247 2.692521 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631430 6.149761 0.000000 10 N 15.703770 14.236839 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605113 13 C 3.609055 2.433165 1.453565 4.889113 12.317404 14 C 4.483902 2.892179 2.443018 3.775253 11.368151 15 C 4.971074 3.803244 3.318038 3.608687 10.979032 16 C 5.595708 4.301718 4.237494 4.032425 11.141338 17 C 6.188685 5.257716 5.168532 4.840244 11.398665 18 C 6.461149 5.924863 5.537843 5.119898 11.272348 19 C 5.709975 5.415873 4.763859 5.067896 11.465347 20 C 4.812837 4.326413 3.558924 4.528924 11.473725 21 C 5.797498 4.356955 3.771496 2.408888 9.944691 22 C 7.093207 5.403194 5.045437 1.298976 8.870312 23 C 9.187369 7.245964 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251468 1.377567 6.860779 25 C 10.644331 8.983057 8.578335 2.458343 5.386331 26 C 11.819910 10.043773 9.750489 3.742930 4.826512 27 C 13.055268 11.343752 10.981967 4.878183 3.505836 28 C 13.237170 11.694034 11.181566 5.072068 2.591268 29 C 12.207186 10.805686 10.183616 4.219299 3.506762 30 C 10.879733 9.433899 8.845312 2.835124 4.828024 31 C 14.596668 13.098712 12.549417 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348260 14.523185 34 H 5.900858 4.283896 4.497033 4.116728 11.224206 35 H 7.498413 7.007424 6.620404 5.564390 11.036484 36 H 6.053453 4.900910 4.048601 2.563376 9.699535 37 H 10.039785 8.015496 8.055064 3.345832 7.735468 38 H 11.858804 9.958858 9.807663 4.102789 5.627077 39 H 13.963048 12.181273 11.888677 5.843227 3.487548 40 H 12.527347 11.279543 10.552028 4.848000 3.489234 41 H 10.105106 8.806831 8.111064 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953004 12.119059 43 H 4.151260 2.777276 2.083056 5.069461 12.363638 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147445 2.693470 1.564603 0.000000 16 C 5.128741 5.061699 3.899324 2.590035 1.480201 17 C 5.859849 5.751933 4.987318 3.820590 2.451459 18 C 6.429687 5.890151 5.302981 4.367072 2.817368 19 C 5.896778 4.974744 4.499927 3.878084 2.432918 20 C 4.954904 3.927214 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594548 1.468690 1.579009 22 C 6.625059 6.179170 3.870356 2.617946 2.687740 23 C 8.502060 8.398432 6.064359 4.790259 4.901978 24 C 8.810224 8.384718 6.022286 4.833920 4.743997 25 C 10.213154 9.657222 7.297467 6.185319 5.977499 26 C 11.293659 10.883730 8.494779 7.339730 7.187783 27 C 12.586668 12.074060 9.691819 8.585296 8.361786 28 C 12.905838 12.177937 9.853846 8.844154 8.514000 29 C 11.980777 11.102970 8.849906 7.920188 7.527292 30 C 10.616613 9.799978 7.524132 6.552373 6.201282 31 C 14.302704 13.513427 11.209903 10.236612 9.869962 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880672 4.053925 4.431093 34 H 5.197124 5.480925 4.174466 2.767139 2.219657 35 H 7.490149 6.939136 6.342649 5.371268 3.809836 36 H 5.979200 4.909073 2.751991 2.176829 2.208760 37 H 9.266446 9.315646 7.002666 5.729706 5.880973 38 H 11.218083 11.004236 8.614100 7.404877 7.356876 39 H 13.434293 13.015124 10.615800 9.482713 9.295018 40 H 12.411970 11.377166 9.218723 8.392541 7.928374 41 H 9.945472 8.984406 6.793474 5.917836 5.503868 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074938 3.652115 2.647955 22 C 3.120759 4.175537 4.701411 4.624029 3.882094 23 C 4.785557 5.663638 6.406484 6.685822 6.159125 24 C 4.868157 5.629268 6.071501 6.229783 5.779761 25 C 6.116028 6.703802 6.959527 7.137204 6.835634 26 C 7.166903 7.728074 8.093861 8.394726 8.127361 27 C 8.372605 8.832721 9.065610 9.361658 9.184362 28 C 8.669407 9.043846 9.054414 9.244621 9.139888 29 C 7.830740 8.192807 8.061756 8.124688 8.018813 30 C 6.527819 6.990408 6.956034 6.995181 6.788708 31 C 10.029729 10.332804 10.259977 10.452275 10.416185 32 H 5.678990 6.343383 7.039258 6.656105 5.813241 33 H 5.513164 6.108101 5.996181 4.905775 3.913854 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393323 4.393461 3.716284 2.719979 37 H 5.619807 6.447348 7.277641 7.658504 7.171680 38 H 7.203186 7.825935 8.373781 8.753979 8.435834 39 H 9.221482 9.674577 9.978297 10.340727 10.172215 40 H 8.333580 8.617129 8.309168 8.278341 8.238823 41 H 5.998278 6.449364 6.271863 6.162879 5.940925 42 H 4.301862 5.233566 5.253075 4.242995 2.943950 43 H 4.682502 5.873575 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049776 9.480732 10.914473 33 H 5.013457 6.460469 8.788292 8.611401 9.788186 34 H 2.957257 3.082341 4.330638 4.711486 6.048832 35 H 4.911956 5.352001 6.820718 6.401332 7.109026 36 H 1.084771 2.124516 4.474398 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307112 4.853123 2.725191 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760565 4.149340 6.477273 6.206929 7.349723 43 H 3.055406 4.069637 6.033442 6.079960 7.350424 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928496 13.250630 13.647947 12.780757 11.405859 33 H 11.075546 12.195843 12.177298 11.026029 9.778400 34 H 6.957536 8.235191 8.702298 8.003021 6.681354 35 H 8.179894 9.038486 8.958946 7.997350 7.017591 36 H 6.266686 7.325071 7.300063 6.200684 4.911999 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629516 9.736914 9.744177 8.637518 7.372449 43 H 8.475220 9.679315 9.902816 8.966653 7.654561 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093395 5.613455 6.080077 0.000000 35 H 10.079041 8.068079 6.990094 4.187498 0.000000 36 H 8.614031 6.907121 4.888415 3.966267 5.163307 37 H 6.629583 9.734654 9.760875 5.038966 7.636606 38 H 4.579474 11.774132 11.296481 6.834154 8.511986 39 H 2.673054 14.055444 13.177918 9.004494 9.926951 40 H 2.673625 13.260588 11.199749 8.624842 8.188720 41 H 4.594424 10.786816 8.888492 6.298060 6.382628 42 H 11.046251 5.198020 2.576387 4.787133 6.238436 43 H 11.257263 4.795941 3.547666 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630416 2.244214 0.000000 39 H 8.328817 4.695333 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093080 4.788843 4.289260 4.949275 2.476240 42 H 2.497863 7.479698 8.880033 10.713776 8.884018 43 H 3.190409 6.906008 8.539510 10.563593 9.380962 41 42 43 41 H 0.000000 42 H 6.534172 0.000000 43 H 6.999211 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196607 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141346536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000017 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2845 1777. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2875 894. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 0.000000017 -0.000000439 2 9 0.000000595 0.000001979 -0.000000427 3 9 0.000001286 -0.000000240 0.000000593 4 8 -0.000000374 -0.000000132 -0.000000287 5 1 -0.000000589 -0.000000013 -0.000000105 6 7 0.000000867 -0.000000390 0.000000460 7 7 -0.000000113 -0.000000286 0.000000025 8 7 0.000000353 -0.000000566 0.000000401 9 7 -0.000000319 -0.000000148 -0.000000024 10 7 -0.000000468 -0.000000356 -0.000000158 11 6 0.000000208 -0.000000137 0.000000159 12 6 0.000000871 -0.000000725 0.000000428 13 6 0.000000175 -0.000000768 0.000000375 14 6 -0.000000193 -0.000000475 0.000000113 15 6 0.000000645 0.000000449 0.000000228 16 6 0.000000222 0.000000951 -0.000000207 17 6 0.000000768 0.000001117 -0.000000162 18 6 0.000001496 0.000001530 0.000000041 19 6 0.000001610 0.000000603 0.000000375 20 6 0.000001101 0.000000283 0.000000315 21 6 0.000000201 -0.000000196 0.000000035 22 6 -0.000000465 -0.000000177 -0.000000045 23 6 -0.000001135 0.000000220 -0.000000604 24 6 -0.000000759 -0.000000046 -0.000000216 25 6 -0.000000655 -0.000000046 -0.000000255 26 6 -0.000001143 0.000000073 -0.000000564 27 6 -0.000001120 0.000000154 -0.000000296 28 6 -0.000000631 -0.000000227 -0.000000052 29 6 -0.000000152 -0.000000335 0.000000213 30 6 -0.000000151 -0.000000459 -0.000000009 31 6 -0.000000478 -0.000000259 -0.000000180 32 1 0.000000021 0.000000081 -0.000000009 33 1 0.000001237 -0.000000897 0.000000822 34 1 -0.000000171 0.000000942 -0.000000407 35 1 0.000001555 0.000001612 0.000000098 36 1 0.000000413 -0.000000607 0.000000417 37 1 -0.000001621 0.000000289 -0.000000723 38 1 -0.000001586 0.000000185 -0.000000689 39 1 -0.000001487 0.000000124 -0.000000626 40 1 0.000000328 -0.000000536 0.000000297 41 1 0.000000250 -0.000000408 0.000000194 42 1 0.000000581 -0.000000967 0.000000574 43 1 -0.000000126 -0.000001215 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000041 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 31 110 DE= -2.50D-11 DEPred=-8.50D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00018 0.00119 0.00240 0.00394 0.00838 Eigenvalues --- 0.01203 0.01395 0.01550 0.01672 0.01820 Eigenvalues --- 0.01876 0.01917 0.02003 0.02015 0.02118 Eigenvalues --- 0.02127 0.02151 0.02173 0.02183 0.02211 Eigenvalues --- 0.02223 0.02235 0.02248 0.02321 0.02445 Eigenvalues --- 0.02469 0.02551 0.02603 0.02611 0.02801 Eigenvalues --- 0.02927 0.03827 0.04482 0.05285 0.05677 Eigenvalues --- 0.05714 0.05900 0.06642 0.06804 0.07577 Eigenvalues --- 0.08098 0.08517 0.09223 0.10213 0.12326 Eigenvalues --- 0.13037 0.14638 0.15454 0.15773 0.15872 Eigenvalues --- 0.15964 0.15997 0.16001 0.16020 0.16093 Eigenvalues --- 0.16456 0.17465 0.19364 0.20540 0.21200 Eigenvalues --- 0.21951 0.22311 0.22799 0.22911 0.23938 Eigenvalues --- 0.24099 0.24287 0.24355 0.24662 0.24993 Eigenvalues --- 0.25375 0.25872 0.26233 0.26933 0.28669 Eigenvalues --- 0.29189 0.29889 0.30516 0.31723 0.32379 Eigenvalues --- 0.33171 0.34222 0.34441 0.34959 0.35126 Eigenvalues --- 0.35310 0.35337 0.35388 0.35419 0.35473 Eigenvalues --- 0.35540 0.35650 0.35752 0.35792 0.35903 Eigenvalues --- 0.36006 0.36230 0.36974 0.40341 0.42041 Eigenvalues --- 0.42762 0.43218 0.43891 0.46053 0.46533 Eigenvalues --- 0.46932 0.47695 0.48340 0.49306 0.49657 Eigenvalues --- 0.51443 0.51674 0.51882 0.52705 0.53114 Eigenvalues --- 0.54503 0.56410 0.56641 0.59130 0.60530 Eigenvalues --- 0.64967 0.68305 1.33320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.28215248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73507 0.26493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 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-0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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=-1.305622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714831 5.283730 7.309064 2 9 0 -1.130379 7.886277 3.768922 3 9 0 3.826243 9.716514 3.933249 4 8 0 3.137658 5.680851 4.877211 5 1 0 3.380828 5.430049 3.960017 6 7 0 5.335964 7.391616 0.973726 7 7 0 4.510255 5.992810 2.527548 8 7 0 5.002906 7.110398 3.114386 9 7 0 2.012574 7.549087 8.470225 10 7 0 -0.431798 9.366584 15.445798 11 6 0 4.730247 6.212094 1.245472 12 6 0 5.485307 7.930084 2.170498 13 6 0 4.930811 7.266234 4.557775 14 6 0 3.525325 6.992679 5.056353 15 6 0 2.377716 8.046678 4.914703 16 6 0 1.039998 7.523709 4.556914 17 6 0 0.084618 8.353332 4.103953 18 6 0 0.277522 9.784767 4.203503 19 6 0 1.553399 10.216474 4.185611 20 6 0 2.587003 9.398802 4.376350 21 6 0 3.030343 7.621062 6.288091 22 6 0 2.280742 6.932603 7.358753 23 6 0 1.075181 5.487428 8.887489 24 6 0 1.326178 6.745626 9.353969 25 6 0 0.940860 7.293139 10.667807 26 6 0 0.253344 6.519238 11.609340 27 6 0 -0.101863 7.047245 12.837602 28 6 0 0.228720 8.370369 13.146681 29 6 0 0.915531 9.153464 12.215216 30 6 0 1.265688 8.614944 10.988962 31 6 0 -0.136856 8.921813 14.418781 32 1 0 4.443835 5.496632 0.488050 33 1 0 5.924475 8.890476 2.396124 34 1 0 0.834949 6.468725 4.676342 35 1 0 -0.580602 10.403716 4.459082 36 1 0 3.635159 8.426723 6.690379 37 1 0 0.561162 4.674035 9.376904 38 1 0 -0.009997 5.491713 11.387296 39 1 0 -0.634265 6.439779 13.560116 40 1 0 1.171532 10.178974 12.455127 41 1 0 1.797548 9.215113 10.261764 42 1 0 5.269812 8.266270 4.808498 43 1 0 5.592498 6.534141 5.027350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234604 0.000000 3 F 5.958502 5.286291 0.000000 4 O 2.845356 4.930350 4.201403 0.000000 5 H 3.743403 5.140093 4.309628 0.981467 0.000000 6 N 7.595544 7.061969 4.055020 4.795463 4.072866 7 N 5.583913 6.078074 4.038544 2.739025 1.908999 8 N 5.634134 6.216718 2.974376 2.937738 2.483908 9 N 2.562965 5.665165 5.345211 4.203079 5.167631 10 N 9.353296 11.791046 12.279745 11.748220 12.726177 11 C 6.835330 6.596790 4.508030 4.001011 3.130700 12 C 6.901053 6.806187 3.008508 4.230461 3.725773 13 C 4.673589 6.143677 2.759343 2.414721 2.476153 14 C 3.357543 4.912390 2.961619 1.379591 1.914326 15 C 3.715677 3.693951 2.418643 2.485167 2.960474 16 C 3.612095 2.337290 3.600070 2.810497 3.196746 17 C 4.727873 1.344100 3.985870 4.130512 4.408095 18 C 5.654175 2.403188 3.559650 5.047413 5.352883 19 C 5.840717 3.578563 2.340826 4.853871 5.128377 20 C 5.127895 4.059019 1.353881 3.791733 4.068720 21 C 2.869856 4.871156 3.251101 2.401358 3.216101 22 C 1.743991 5.043028 4.676838 2.908477 3.875469 23 C 1.715246 6.067841 7.070926 4.513707 5.440521 24 C 2.543585 6.207133 6.667885 4.945358 5.920054 25 C 3.989726 7.227480 7.717023 6.399719 7.376923 26 C 4.706889 8.078097 9.050445 7.371820 8.335444 27 C 6.080715 9.165302 10.091704 8.702261 9.672433 28 C 6.768577 9.488090 9.982063 9.169491 10.147711 29 C 6.299527 8.782448 8.796604 8.416841 9.385617 30 C 4.984011 7.642059 7.586367 7.033255 8.001464 31 C 8.198321 10.746112 11.237618 10.595652 11.573774 32 H 7.349764 6.895389 5.482538 4.583096 3.631663 33 H 7.407205 7.256994 2.729042 4.921771 4.570608 34 H 3.018217 2.587543 4.477517 2.442040 2.841385 35 H 6.293303 2.667597 4.490994 6.025424 6.378037 36 H 3.734813 5.615813 3.049892 3.327897 4.061972 37 H 2.445127 6.680515 8.106832 5.281974 6.153433 38 H 4.432861 8.064044 9.387677 7.233582 8.164922 39 H 6.777193 9.909892 11.104489 9.497169 10.454779 40 H 7.123240 9.273911 8.937771 9.029041 9.979988 41 H 4.917423 7.245382 6.664615 6.578778 7.519674 42 H 5.271268 6.495196 2.225570 3.351894 3.511742 43 H 4.669694 6.972015 3.800554 2.603246 2.692527 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631427 6.149759 0.000000 10 N 15.703772 14.236834 13.663458 7.611627 0.000000 11 C 1.353518 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339971 7.203582 14.605111 13 C 3.609055 2.433166 1.453566 4.889108 12.317390 14 C 4.483906 2.892176 2.443018 3.775252 11.368149 15 C 4.971081 3.803236 3.318039 3.608692 10.979047 16 C 5.595714 4.301705 4.237493 4.032437 11.141371 17 C 6.188688 5.257697 5.168528 4.840264 11.398720 18 C 6.461150 5.924845 5.537840 5.119920 11.272409 19 C 5.709976 5.415857 4.763856 5.067910 11.465389 20 C 4.812840 4.326401 3.558922 4.528932 11.473747 21 C 5.797501 4.356952 3.771496 2.408888 9.944690 22 C 7.093211 5.403192 5.045437 1.298976 8.870312 23 C 9.187374 7.245964 7.168665 2.302879 7.767256 24 C 9.312580 7.570013 7.251467 1.377567 6.860779 25 C 10.644334 8.983054 8.578332 2.458343 5.386331 26 C 11.819914 10.043773 9.750490 3.742930 4.826511 27 C 13.055271 11.343751 10.981966 4.878183 3.505835 28 C 13.237172 11.694029 11.181561 5.072068 2.591268 29 C 12.207188 10.805678 10.183607 4.219299 3.506762 30 C 10.879734 9.433892 8.845303 2.835123 4.828024 31 C 14.596669 13.098707 12.549411 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201314 33 H 2.148521 3.227035 2.129288 7.348265 14.523184 34 H 5.900867 4.283887 4.497034 4.116738 11.224234 35 H 7.498414 7.007406 6.620401 5.564417 11.036562 36 H 6.053454 4.900907 4.048600 2.563373 9.699528 37 H 10.039791 8.015497 8.055066 3.345832 7.735467 38 H 11.858809 9.958861 9.807668 4.102789 5.627076 39 H 13.963052 12.181273 11.888679 5.843227 3.487546 40 H 12.527347 11.279533 10.552015 4.848000 3.489235 41 H 10.105106 8.806822 8.111051 2.455909 5.645099 42 H 3.933811 3.308818 2.068161 4.952999 12.119043 43 H 4.151258 2.777283 2.083056 5.069454 12.363613 11 12 13 14 15 11 C 0.000000 12 C 2.092194 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612260 1.516181 0.000000 15 C 4.728992 4.147455 2.693471 1.564603 0.000000 16 C 5.128735 5.061709 3.899323 2.590035 1.480202 17 C 5.859837 5.751942 4.987316 3.820589 2.451459 18 C 6.429673 5.890160 5.302981 4.367073 2.817370 19 C 5.896765 4.974753 4.499926 3.878084 2.432918 20 C 4.954896 3.927223 3.173987 2.670632 1.470328 21 C 5.504805 4.803845 2.594548 1.468690 1.579008 22 C 6.625060 6.179175 3.870356 2.617946 2.687740 23 C 8.502063 8.398437 6.064359 4.790259 4.901977 24 C 8.810225 8.384721 6.022282 4.833920 4.744001 25 C 10.213154 9.657224 7.297460 6.185317 5.977506 26 C 11.293661 10.883734 8.494779 7.339731 7.187781 27 C 12.586669 12.074062 9.691816 8.585295 8.361788 28 C 12.905838 12.177937 9.853835 8.844152 8.514012 29 C 11.980776 11.102967 8.849888 7.920185 7.527313 30 C 10.616612 9.799976 7.524115 6.552369 6.201302 31 C 14.302704 13.513426 11.209890 10.236609 9.869976 32 H 1.080558 3.136397 4.464448 4.893998 5.510612 33 H 3.150224 1.079874 2.880671 4.053933 4.431110 34 H 5.197122 5.480935 4.174466 2.767139 2.219658 35 H 7.490134 6.939145 6.342650 5.371269 3.809838 36 H 5.979199 4.909076 2.751990 2.176829 2.208761 37 H 9.266450 9.315651 7.002666 5.729707 5.880972 38 H 11.218086 11.004244 8.614108 7.404879 7.356865 39 H 13.434295 13.015128 10.615801 9.482714 9.295015 40 H 12.411969 11.377160 9.218699 8.392537 7.928402 41 H 9.945470 8.984400 6.793449 5.917831 5.503898 42 H 4.148002 2.668052 1.085291 2.174098 2.902365 43 H 3.892274 3.181470 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412188 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074942 3.652116 2.647955 22 C 3.120761 4.175542 4.701418 4.624032 3.882095 23 C 4.785557 5.663641 6.406489 6.685823 6.159125 24 C 4.868166 5.629285 6.071520 6.229794 5.779767 25 C 6.116045 6.703830 6.959559 7.137224 6.835645 26 C 7.166903 7.728079 8.093868 8.394728 8.127361 27 C 8.372613 8.832738 9.065628 9.361669 9.184367 28 C 8.669434 9.043892 9.054465 9.244655 9.139906 29 C 7.830784 8.192876 8.061832 8.124741 8.018842 30 C 6.527861 6.990473 6.956106 6.995231 6.788736 31 C 10.029760 10.332855 10.260034 10.452314 10.416206 32 H 5.678980 6.343364 7.039237 6.656086 5.813229 33 H 5.513182 6.108120 5.996202 4.905796 3.913873 34 H 1.081342 2.107693 3.395649 3.847416 3.427104 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393468 3.716289 2.719982 37 H 5.619807 6.447351 7.277645 7.658505 7.171680 38 H 7.203167 7.825912 8.373760 8.753961 8.435823 39 H 9.221480 9.674579 9.978302 10.340727 10.172214 40 H 8.333637 8.617219 8.309269 8.278413 8.238863 41 H 5.998336 6.449452 6.271962 6.162951 5.940966 42 H 4.301862 5.233565 5.253076 4.242996 2.943950 43 H 4.682501 5.873573 6.284446 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407023 3.777032 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795063 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398508 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336533 7.344899 9.049778 9.480733 10.914474 33 H 5.013464 6.460476 8.788299 8.611406 9.788189 34 H 2.957257 3.082342 4.330637 4.711494 6.048846 35 H 4.911961 5.352010 6.820725 6.401355 7.109065 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725190 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477273 6.206925 7.349716 43 H 3.055406 4.069636 6.033443 6.079954 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717200 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647948 12.780758 11.405860 33 H 11.075552 12.195848 12.177298 11.026026 9.778398 34 H 6.957535 8.235197 8.702322 8.003058 6.681390 35 H 8.179904 9.038511 8.959011 7.997447 7.017679 36 H 6.266686 7.325069 7.300057 6.200673 4.911989 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402162 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736911 9.744164 8.637497 7.372430 43 H 8.475222 9.679310 9.902796 8.966621 7.654531 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464211 4.165479 0.000000 34 H 10.093422 5.613449 6.080094 0.000000 35 H 10.079114 8.068057 6.990115 4.187498 0.000000 36 H 8.614024 6.907118 4.888421 3.966268 5.163316 37 H 6.629583 9.734658 9.760881 5.038964 7.636612 38 H 4.579474 11.774133 11.296491 6.834134 8.511963 39 H 2.673054 14.055445 13.177924 9.004492 9.926958 40 H 2.673625 13.260590 11.199743 8.624891 8.188847 41 H 4.594424 10.786817 8.888487 6.298110 6.382749 42 H 11.046236 5.198019 2.576386 4.787133 6.238438 43 H 11.257239 4.795946 3.547658 4.770929 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630420 2.244213 0.000000 39 H 8.328818 4.695333 2.451466 0.000000 40 H 6.509390 6.336589 4.950424 4.296916 0.000000 41 H 4.093063 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880041 10.713777 8.883990 43 H 3.190409 6.906009 8.539526 10.563596 9.380918 41 42 43 41 H 0.000000 42 H 6.534144 0.000000 43 H 6.999167 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135333818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000020 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1212 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1927 1841. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001198 -0.000000079 -0.000000382 2 9 0.000000511 0.000001872 -0.000000444 3 9 0.000001304 -0.000000305 0.000000665 4 8 -0.000000473 -0.000000159 -0.000000810 5 1 -0.000000565 -0.000000028 0.000000168 6 7 0.000000868 -0.000000249 0.000000055 7 7 -0.000000028 -0.000000080 0.000000062 8 7 0.000000407 -0.000000527 0.000000257 9 7 -0.000000275 -0.000000159 0.000000071 10 7 -0.000000578 -0.000000094 0.000000414 11 6 0.000000088 -0.000000587 0.000000384 12 6 0.000000723 -0.000000695 0.000000984 13 6 0.000000097 -0.000000777 0.000000258 14 6 0.000000046 -0.000000178 0.000000157 15 6 0.000000600 0.000000263 -0.000000122 16 6 0.000000210 0.000001112 -0.000000152 17 6 0.000000875 0.000001329 -0.000000194 18 6 0.000001351 0.000001223 0.000000205 19 6 0.000001704 0.000000917 0.000000246 20 6 0.000001127 0.000000101 0.000000367 21 6 0.000000181 -0.000000290 0.000000343 22 6 -0.000000272 -0.000000151 -0.000000099 23 6 -0.000001088 0.000000249 -0.000000641 24 6 -0.000000759 -0.000000009 -0.000000218 25 6 -0.000000615 0.000000009 -0.000000223 26 6 -0.000001104 0.000000011 -0.000000671 27 6 -0.000001144 0.000000115 -0.000000134 28 6 -0.000000587 -0.000000322 -0.000000129 29 6 -0.000000112 -0.000000124 0.000000220 30 6 -0.000000181 -0.000000600 -0.000000077 31 6 -0.000000458 -0.000000486 -0.000000670 32 1 0.000000033 0.000000091 -0.000000057 33 1 0.000001228 -0.000000853 0.000000847 34 1 -0.000000156 0.000000901 -0.000000437 35 1 0.000001628 0.000001625 0.000000090 36 1 0.000000348 -0.000000535 0.000000358 37 1 -0.000001630 0.000000281 -0.000000767 38 1 -0.000001579 0.000000225 -0.000000656 39 1 -0.000001445 0.000000115 -0.000000634 40 1 0.000000284 -0.000000557 0.000000266 41 1 0.000000201 -0.000000379 0.000000187 42 1 0.000000585 -0.000001006 0.000000601 43 1 -0.000000149 -0.000001209 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001872 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000093 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 31 111 DE= 3.82D-11 DEPred=-1.31D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00019 0.00097 0.00233 0.00367 0.00791 Eigenvalues --- 0.01222 0.01410 0.01541 0.01668 0.01817 Eigenvalues --- 0.01861 0.01904 0.01992 0.02014 0.02120 Eigenvalues --- 0.02123 0.02143 0.02173 0.02183 0.02211 Eigenvalues --- 0.02223 0.02235 0.02252 0.02326 0.02434 Eigenvalues --- 0.02449 0.02548 0.02586 0.02602 0.02780 Eigenvalues --- 0.02866 0.03863 0.04354 0.05300 0.05651 Eigenvalues --- 0.05687 0.05905 0.06633 0.06802 0.07580 Eigenvalues --- 0.08065 0.08505 0.09209 0.10249 0.12450 Eigenvalues --- 0.13043 0.14229 0.15507 0.15807 0.15858 Eigenvalues --- 0.15963 0.15996 0.16001 0.16020 0.16086 Eigenvalues --- 0.16460 0.17474 0.19338 0.20533 0.21174 Eigenvalues --- 0.21966 0.22389 0.22811 0.22921 0.23889 Eigenvalues --- 0.24094 0.24279 0.24318 0.24709 0.24994 Eigenvalues --- 0.25364 0.25848 0.26174 0.27002 0.28540 Eigenvalues --- 0.28969 0.29817 0.30525 0.31788 0.32331 Eigenvalues --- 0.33180 0.34287 0.34399 0.34964 0.35114 Eigenvalues --- 0.35239 0.35310 0.35384 0.35424 0.35472 Eigenvalues --- 0.35529 0.35638 0.35747 0.35793 0.35939 Eigenvalues --- 0.36006 0.36233 0.36935 0.40276 0.42072 Eigenvalues --- 0.42762 0.43044 0.44682 0.46048 0.46465 Eigenvalues --- 0.46873 0.47615 0.48397 0.48978 0.49559 Eigenvalues --- 0.51282 0.51650 0.51858 0.53003 0.53501 Eigenvalues --- 0.54448 0.56369 0.57111 0.59047 0.60636 Eigenvalues --- 0.64931 0.68388 1.33868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.98843017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26107 0.73893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 0.00000 1.88883 A17 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 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2.12062 A59 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 0.00000 -0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 0.00000 3.14134 A77 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 0.00000 -0.00000 0.00001 0.00000 3.13887 D5 -0.81198 0.00000 0.00001 -0.00000 0.00001 -0.81198 D6 1.73866 -0.00000 0.00001 0.00000 0.00001 1.73867 D7 2.95991 0.00000 0.00001 0.00000 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D13 3.12692 0.00000 -0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 -0.00000 0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 -0.00000 -0.00000 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3.05223 D55 -2.50199 0.00000 -0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 0.00000 0.00000 0.00000 0.00001 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00001 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 0.00000 0.00000 0.48201 D69 0.49018 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 -0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 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0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.293106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714894 5.283707 7.309083 2 9 0 -1.130390 7.886298 3.768998 3 9 0 3.826243 9.716508 3.933236 4 8 0 3.137661 5.680848 4.877200 5 1 0 3.380829 5.430048 3.960006 6 7 0 5.335941 7.391615 0.973705 7 7 0 4.510242 5.992809 2.527532 8 7 0 5.002898 7.110396 3.114367 9 7 0 2.012588 7.549082 8.470223 10 7 0 -0.431868 9.366608 15.445759 11 6 0 4.730225 6.212092 1.245454 12 6 0 5.485293 7.930081 2.170476 13 6 0 4.930816 7.266229 4.557757 14 6 0 3.525334 6.992675 5.056347 15 6 0 2.377728 8.046676 4.914714 16 6 0 1.040001 7.523716 4.556944 17 6 0 0.084616 8.353345 4.104008 18 6 0 0.277529 9.784779 4.203566 19 6 0 1.553408 10.216480 4.185648 20 6 0 2.587012 9.398801 4.376362 21 6 0 3.030368 7.621052 6.288094 22 6 0 2.280773 6.932591 7.358759 23 6 0 1.075235 5.487408 8.887503 24 6 0 1.326203 6.745617 9.353971 25 6 0 0.940865 7.293136 10.667801 26 6 0 0.253331 6.519242 11.609326 27 6 0 -0.101895 7.047256 12.837580 28 6 0 0.228687 8.370379 13.146658 29 6 0 0.915515 9.153469 12.215201 30 6 0 1.265692 8.614942 10.988955 31 6 0 -0.136910 8.921831 14.418749 32 1 0 4.443807 5.496632 0.488033 33 1 0 5.924462 8.890473 2.396101 34 1 0 0.834951 6.468731 4.676366 35 1 0 -0.580586 10.403731 4.459169 36 1 0 3.635190 8.426711 6.690378 37 1 0 0.561231 4.674009 9.376925 38 1 0 -0.010012 5.491717 11.387281 39 1 0 -0.634312 6.439794 13.560087 40 1 0 1.171515 10.178980 12.455111 41 1 0 1.797565 9.215107 10.261763 42 1 0 5.269820 8.266264 4.808479 43 1 0 5.592507 6.534134 5.027324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234627 0.000000 3 F 5.958512 5.286290 0.000000 4 O 2.845355 4.930353 4.201400 0.000000 5 H 3.743403 5.140111 4.309623 0.981466 0.000000 6 N 7.595543 7.061998 4.055015 4.795460 4.072862 7 N 5.583908 6.078098 4.038539 2.739022 1.908994 8 N 5.634128 6.216734 2.974371 2.937736 2.483905 9 N 2.562965 5.665117 5.345216 4.203082 5.167634 10 N 9.353297 11.790929 12.279745 11.748226 12.726181 11 C 6.835328 6.596821 4.508025 4.001007 3.130696 12 C 6.901049 6.806207 3.008503 4.230458 3.725769 13 C 4.673579 6.143683 2.759343 2.414721 2.476151 14 C 3.357541 4.912392 2.961620 1.379591 1.914327 15 C 3.715690 3.693951 2.418643 2.485166 2.960477 16 C 3.612117 2.337290 3.600068 2.810498 3.196756 17 C 4.727895 1.344100 3.985869 4.130515 4.408109 18 C 5.654193 2.403189 3.559650 5.047414 5.352894 19 C 5.840733 3.578563 2.340826 4.853870 5.128383 20 C 5.127908 4.059019 1.353880 3.791732 4.068723 21 C 2.869856 4.871150 3.251109 2.401359 3.216102 22 C 1.743991 5.043012 4.676844 2.908479 3.875471 23 C 1.715246 6.067829 7.070933 4.513707 5.440522 24 C 2.543586 6.207087 6.667891 4.945361 5.920056 25 C 3.989726 7.227408 7.717027 6.399723 7.376926 26 C 4.706889 8.078012 9.050446 7.371824 8.335447 27 C 6.080715 9.165204 10.091705 8.702266 9.672437 28 C 6.768577 9.487989 9.982065 9.169495 10.147715 29 C 6.299528 8.782357 8.796607 8.416845 9.385621 30 C 4.984011 7.641984 7.586372 7.033259 8.001467 31 C 8.198321 10.746001 11.237619 10.595657 11.573778 32 H 7.349763 6.895426 5.482533 4.583092 3.631660 33 H 7.407201 7.257008 2.729037 4.921769 4.570604 34 H 3.018241 2.587544 4.477514 2.442041 2.841395 35 H 6.293320 2.667600 4.490993 6.025424 6.378048 36 H 3.734810 5.615805 3.049903 3.327899 4.061973 37 H 2.445126 6.680511 8.106840 5.281974 6.153433 38 H 4.432862 8.063963 9.387677 7.233586 8.164926 39 H 6.777194 9.909788 11.104488 9.497173 10.454783 40 H 7.123241 9.273819 8.937775 9.029045 9.979992 41 H 4.917424 7.245319 6.664622 6.578781 7.519676 42 H 5.271258 6.495197 2.225572 3.351895 3.511740 43 H 4.669676 6.972021 3.800555 2.603248 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201662 6.631429 6.149763 0.000000 10 N 15.703776 14.236839 13.663470 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320801 2.198008 1.339970 7.203586 14.605120 13 C 3.609055 2.433165 1.453566 4.889116 12.317409 14 C 4.483906 2.892176 2.443018 3.775254 11.368153 15 C 4.971085 3.803239 3.318040 3.608680 10.979024 16 C 5.595726 4.301716 4.237500 4.032409 11.141317 17 C 6.188711 5.257716 5.168540 4.840222 11.398630 18 C 6.461174 5.924862 5.537850 5.119877 11.272313 19 C 5.709991 5.415867 4.763862 5.067883 11.465326 20 C 4.812846 4.326404 3.558923 4.528921 11.473719 21 C 5.797503 4.356952 3.771496 2.408888 9.944691 22 C 7.093213 5.403191 5.045437 1.298976 8.870312 23 C 9.187373 7.245961 7.168663 2.302879 7.767256 24 C 9.312582 7.570014 7.251469 1.377567 6.860779 25 C 10.644337 8.983056 8.578337 2.458343 5.386331 26 C 11.819916 10.043775 9.750496 3.742930 4.826511 27 C 13.055274 11.343754 10.981974 4.878183 3.505835 28 C 13.237176 11.694033 11.181570 5.072068 2.591268 29 C 12.207192 10.805682 10.183615 4.219299 3.506762 30 C 10.879738 9.433895 8.845310 2.835123 4.828024 31 C 14.596673 13.098712 12.549421 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129287 7.348269 14.523196 34 H 5.900875 4.283895 4.497038 4.116714 11.224186 35 H 7.498439 7.007424 6.620411 5.564362 11.036435 36 H 6.053456 4.900907 4.048601 2.563380 9.699539 37 H 10.039788 8.015492 8.055062 3.345832 7.735469 38 H 11.858811 9.958863 9.807675 4.102790 5.627077 39 H 13.963055 12.181277 11.888688 5.843228 3.487547 40 H 12.527352 11.279538 10.552024 4.848000 3.489235 41 H 10.105110 8.806825 8.111056 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953007 12.119065 43 H 4.151256 2.777282 2.083056 5.069467 12.363648 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612259 1.516180 0.000000 15 C 4.728996 4.147456 2.693469 1.564602 0.000000 16 C 5.128749 5.061717 3.899325 2.590035 1.480202 17 C 5.859862 5.751957 4.987320 3.820591 2.451459 18 C 6.429698 5.890174 5.302982 4.367072 2.817368 19 C 5.896781 4.974762 4.499926 3.878083 2.432917 20 C 4.954903 3.927226 3.173986 2.670632 1.470328 21 C 5.504807 4.803845 2.594546 1.468690 1.579008 22 C 6.625060 6.179175 3.870355 2.617946 2.687739 23 C 8.502061 8.398435 6.064356 4.790258 4.901979 24 C 8.810225 8.384723 6.022287 4.833921 4.743993 25 C 10.213155 9.657228 7.297470 6.185320 5.977492 26 C 11.293660 10.883739 8.494792 7.339733 7.187764 27 C 12.586670 12.074069 9.691831 8.585299 8.361769 28 C 12.905840 12.177944 9.853852 8.844156 8.513992 29 C 11.980778 11.102974 8.849902 7.920188 7.527295 30 C 10.616614 9.799981 7.524126 6.552372 6.201287 31 C 14.302705 13.513435 11.209908 10.236613 9.869954 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880670 4.053932 4.431110 34 H 5.197132 5.480940 4.174467 2.767139 2.219658 35 H 7.490161 6.939160 6.342648 5.371266 3.809835 36 H 5.979200 4.909077 2.751988 2.176830 2.208761 37 H 9.266447 9.315648 7.002661 5.729705 5.880976 38 H 11.218085 11.004248 8.614120 7.404881 7.356850 39 H 13.434295 13.015135 10.615818 9.482717 9.294995 40 H 12.411971 11.377168 9.218713 8.392540 7.928384 41 H 9.945472 8.984406 6.793458 5.917833 5.503885 42 H 4.148002 2.668052 1.085291 2.174098 2.902362 43 H 3.892272 3.181469 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739510 4.074934 3.652113 2.647956 22 C 3.120754 4.175530 4.701405 4.624026 3.882095 23 C 4.785555 5.663634 6.406481 6.685821 6.159128 24 C 4.868144 5.629249 6.071483 6.229773 5.779760 25 C 6.116010 6.703774 6.959500 7.137188 6.835630 26 C 7.166862 7.728014 8.093801 8.394686 8.127343 27 C 8.372566 8.832662 9.065550 9.361620 9.184345 28 C 8.669386 9.043813 9.054381 9.244602 9.139882 29 C 7.830740 8.192804 8.061754 8.124692 8.018820 30 C 6.527823 6.990413 6.956040 6.995190 6.788719 31 C 10.029708 10.332769 10.259942 10.452255 10.416179 32 H 5.678996 6.343393 7.039265 6.656105 5.813237 33 H 5.513187 6.108131 5.996213 4.905802 3.913874 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478785 4.393321 4.393458 3.716283 2.719983 37 H 5.619810 6.447350 7.277644 7.658508 7.171686 38 H 7.203127 7.825850 8.373698 8.753923 8.435806 39 H 9.221431 9.674500 9.978220 10.340675 10.172190 40 H 8.333593 8.617147 8.309188 8.278361 8.238841 41 H 5.998305 6.449401 6.271905 6.162916 5.940952 42 H 4.301861 5.233565 5.253073 4.242992 2.943947 43 H 4.682503 5.873577 6.284446 5.530136 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953694 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049777 9.480732 10.914472 33 H 5.013464 6.460476 8.788297 8.611409 9.788195 34 H 2.957256 3.082336 4.330635 4.711473 6.048814 35 H 4.911949 5.351991 6.820712 6.401307 7.108989 36 H 1.084771 2.124517 4.474397 3.905410 4.936018 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307114 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477270 6.206930 7.349727 43 H 3.055403 4.069636 6.033437 6.079963 7.350431 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928494 13.250628 13.647946 12.780757 11.405860 33 H 11.075559 12.195857 12.177308 11.026035 9.778405 34 H 6.957497 8.235155 8.702279 8.003020 6.681357 35 H 8.179817 9.038408 8.958901 7.997343 7.017593 36 H 6.266694 7.325079 7.300067 6.200683 4.911997 37 H 2.912610 4.248313 5.290050 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629529 9.736928 9.744183 8.637513 7.372443 43 H 8.475245 9.679339 9.902825 8.966646 7.654550 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464223 4.165480 0.000000 34 H 10.093376 5.613461 6.080096 0.000000 35 H 10.078993 8.068089 6.990125 4.187499 0.000000 36 H 8.614035 6.907120 4.888421 3.966266 5.163300 37 H 6.629584 9.734655 9.760878 5.038968 7.636608 38 H 4.579474 11.774129 11.296497 6.834097 8.511883 39 H 2.673054 14.055441 13.177933 9.004447 9.926851 40 H 2.673625 13.260590 11.199753 8.624853 8.188740 41 H 4.594424 10.786818 8.888494 6.298084 6.382673 42 H 11.046257 5.198020 2.576385 4.787133 6.238432 43 H 11.257272 4.795945 3.547656 4.770931 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630428 2.244213 0.000000 39 H 8.328828 4.695334 2.451466 0.000000 40 H 6.509400 6.336590 4.950424 4.296916 0.000000 41 H 4.093070 4.788844 4.289260 4.949275 2.476241 42 H 2.497860 7.479693 8.880055 10.713795 8.884007 43 H 3.190405 6.906000 8.539549 10.563627 9.380943 41 42 43 41 H 0.000000 42 H 6.534154 0.000000 43 H 6.999182 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196610 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142640900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000039 -0.000023 0.000017 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2508 1750. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001127 0.000000298 -0.000000533 2 9 0.000000635 0.000002031 -0.000000499 3 9 0.000001662 -0.000000098 0.000000580 4 8 -0.000000477 -0.000000068 0.000000082 5 1 -0.000000511 -0.000000031 -0.000000336 6 7 0.000000753 -0.000000443 0.000000820 7 7 -0.000000062 -0.000000518 0.000000030 8 7 0.000000336 -0.000000476 0.000000554 9 7 0.000000015 -0.000000288 -0.000000073 10 7 -0.000000421 -0.000000338 -0.000000118 11 6 0.000000350 0.000000049 -0.000000061 12 6 0.000000882 -0.000000638 0.000000003 13 6 0.000000276 -0.000000851 0.000000375 14 6 -0.000000161 -0.000000297 0.000000189 15 6 0.000000333 0.000000190 0.000000134 16 6 0.000000432 0.000000847 -0.000000103 17 6 0.000000773 0.000001266 -0.000000150 18 6 0.000001374 0.000001357 0.000000006 19 6 0.000001492 0.000000771 0.000000348 20 6 0.000000911 0.000000048 0.000000554 21 6 0.000000130 -0.000000264 0.000000041 22 6 -0.000000419 -0.000000071 -0.000000141 23 6 -0.000001370 0.000000079 -0.000000556 24 6 -0.000000727 -0.000000051 -0.000000198 25 6 -0.000000728 -0.000000157 -0.000000234 26 6 -0.000001181 0.000000043 -0.000000419 27 6 -0.000001084 -0.000000217 -0.000000521 28 6 -0.000000521 -0.000000169 -0.000000228 29 6 -0.000000039 -0.000000351 -0.000000094 30 6 -0.000000175 -0.000000159 0.000000062 31 6 -0.000000591 -0.000000169 0.000000154 32 1 0.000000037 0.000000054 0.000000038 33 1 0.000001212 -0.000000909 0.000000804 34 1 -0.000000158 0.000001068 -0.000000368 35 1 0.000001566 0.000001589 -0.000000016 36 1 0.000000388 -0.000000659 0.000000366 37 1 -0.000001689 0.000000309 -0.000000690 38 1 -0.000001542 0.000000192 -0.000000666 39 1 -0.000001452 0.000000088 -0.000000553 40 1 0.000000311 -0.000000467 0.000000313 41 1 0.000000169 -0.000000407 0.000000207 42 1 0.000000602 -0.000000991 0.000000557 43 1 -0.000000204 -0.000001190 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000110 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 26 112 DE= -4.55D-12 DEPred=-2.29D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00022 0.00150 0.00258 0.00457 0.00798 Eigenvalues --- 0.01147 0.01390 0.01545 0.01639 0.01830 Eigenvalues --- 0.01850 0.01916 0.01988 0.02017 0.02114 Eigenvalues --- 0.02121 0.02144 0.02173 0.02183 0.02211 Eigenvalues --- 0.02228 0.02235 0.02256 0.02344 0.02408 Eigenvalues --- 0.02462 0.02530 0.02556 0.02606 0.02721 Eigenvalues --- 0.02867 0.03848 0.04500 0.05292 0.05667 Eigenvalues --- 0.05705 0.05889 0.06628 0.06799 0.07568 Eigenvalues --- 0.08042 0.08457 0.09221 0.10309 0.12279 Eigenvalues --- 0.12810 0.14062 0.15351 0.15780 0.15859 Eigenvalues --- 0.15961 0.15995 0.16001 0.16020 0.16085 Eigenvalues --- 0.16420 0.17503 0.18670 0.20492 0.21182 Eigenvalues --- 0.21913 0.22254 0.22760 0.22991 0.23943 Eigenvalues --- 0.24092 0.24186 0.24316 0.24701 0.24995 Eigenvalues --- 0.25325 0.25833 0.25969 0.26575 0.28231 Eigenvalues --- 0.28888 0.29846 0.30487 0.31852 0.32369 Eigenvalues --- 0.33189 0.34273 0.34347 0.34958 0.35017 Eigenvalues --- 0.35175 0.35308 0.35383 0.35419 0.35471 Eigenvalues --- 0.35524 0.35626 0.35730 0.35795 0.35939 Eigenvalues --- 0.36006 0.36231 0.36938 0.40338 0.41969 Eigenvalues --- 0.42697 0.42764 0.44301 0.46041 0.46297 Eigenvalues --- 0.46883 0.47723 0.48259 0.48512 0.49553 Eigenvalues --- 0.51190 0.51638 0.51901 0.53034 0.53667 Eigenvalues --- 0.54345 0.56340 0.57231 0.58925 0.60765 Eigenvalues --- 0.64956 0.68351 1.32921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.75524094D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.18425116D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008541 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 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98390 R26 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 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2.45190 -0.00000 0.00000 -0.00001 -0.00001 2.45189 D42 -0.07202 -0.00000 0.00000 -0.00001 -0.00001 -0.07203 D43 0.09912 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86201 D48 0.29380 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26756 D50 2.88825 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81889 D53 0.04940 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05223 -0.00000 0.00000 -0.00001 -0.00001 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00001 -0.00001 0.50084 D57 1.21321 -0.00000 0.00000 -0.00002 -0.00002 1.21320 D58 -2.06714 -0.00000 0.00000 -0.00001 -0.00001 -2.06715 D59 -0.20896 -0.00000 0.00000 -0.00001 -0.00001 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20269 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48201 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00001 0.00001 2.75476 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00002 -0.00002 -0.10103 D76 3.01428 -0.00000 0.00000 -0.00002 -0.00002 3.01427 D77 1.23579 -0.00000 0.00000 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-0.00015 D96 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D97 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00076 -0.00000 0.00000 -0.00001 -0.00001 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14127 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-8.890877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714820 5.283722 7.309058 2 9 0 -1.130369 7.886367 3.768947 3 9 0 3.826292 9.716506 3.933278 4 8 0 3.137629 5.680846 4.877191 5 1 0 3.380805 5.430043 3.960001 6 7 0 5.335941 7.391603 0.973718 7 7 0 4.510245 5.992788 2.527538 8 7 0 5.002899 7.110372 3.114380 9 7 0 2.012582 7.549073 8.470226 10 7 0 -0.431843 9.366597 15.445774 11 6 0 4.730227 6.212078 1.245462 12 6 0 5.485292 7.930064 2.170493 13 6 0 4.930812 7.266197 4.557769 14 6 0 3.525323 6.992664 5.056349 15 6 0 2.377734 8.046687 4.914713 16 6 0 1.040005 7.523749 4.556925 17 6 0 0.084640 8.353395 4.103976 18 6 0 0.277574 9.784825 4.203540 19 6 0 1.553459 10.216510 4.185646 20 6 0 2.587046 9.398812 4.376374 21 6 0 3.030358 7.621043 6.288096 22 6 0 2.280746 6.932589 7.358753 23 6 0 1.075171 5.487422 8.887482 24 6 0 1.326179 6.745616 9.353967 25 6 0 0.940858 7.293131 10.667804 26 6 0 0.253465 6.519188 11.609392 27 6 0 -0.101753 7.047200 12.837648 28 6 0 0.228697 8.370371 13.146667 29 6 0 0.915389 9.153507 12.215149 30 6 0 1.265558 8.614981 10.988900 31 6 0 -0.136891 8.921821 14.418761 32 1 0 4.443810 5.496621 0.488037 33 1 0 5.924460 8.890455 2.396123 34 1 0 0.834936 6.468767 4.676340 35 1 0 -0.580537 10.403789 4.459129 36 1 0 3.635190 8.426690 6.690388 37 1 0 0.561134 4.674035 9.376891 38 1 0 -0.009763 5.491623 11.387397 39 1 0 -0.634058 6.439700 13.560205 40 1 0 1.171288 10.179054 12.455014 41 1 0 1.797326 9.215183 10.261661 42 1 0 5.269833 8.266225 4.808500 43 1 0 5.592488 6.534088 5.027335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234621 0.000000 3 F 5.958505 5.286293 0.000000 4 O 2.845359 4.930348 4.201402 0.000000 5 H 3.743407 5.140109 4.309633 0.981466 0.000000 6 N 7.595539 7.061958 4.055023 4.795453 4.072856 7 N 5.583915 6.078096 4.038561 2.739024 1.908995 8 N 5.634132 6.216720 2.974380 2.937734 2.483902 9 N 2.562965 5.665150 5.345203 4.203082 5.167635 10 N 9.353298 11.790985 12.279727 11.748226 12.726182 11 C 6.835328 6.596802 4.508045 4.001004 3.130693 12 C 6.901046 6.806169 3.008500 4.230452 3.725762 13 C 4.673586 6.143677 2.759342 2.414721 2.476148 14 C 3.357544 4.912389 2.961618 1.379591 1.914327 15 C 3.715686 3.693950 2.418642 2.485166 2.960481 16 C 3.612110 2.337290 3.600071 2.810496 3.196759 17 C 4.727889 1.344100 3.985872 4.130511 4.408109 18 C 5.654189 2.403189 3.559650 5.047412 5.352894 19 C 5.840731 3.578566 2.340825 4.853872 5.128388 20 C 5.127902 4.059019 1.353881 3.791732 4.068728 21 C 2.869856 4.871155 3.251098 2.401359 3.216103 22 C 1.743991 5.043025 4.676834 2.908480 3.875472 23 C 1.715246 6.067846 7.070923 4.513710 5.440525 24 C 2.543586 6.207124 6.667879 4.945362 5.920058 25 C 3.989726 7.227458 7.717014 6.399723 7.376927 26 C 4.706889 8.078165 9.050450 7.371821 8.335447 27 C 6.080716 9.165348 10.091706 8.702264 9.672437 28 C 6.768578 9.488043 9.982049 9.169496 10.147716 29 C 6.299528 8.782317 8.796573 8.416849 9.385623 30 C 4.984011 7.641929 7.586337 7.033263 8.001470 31 C 8.198322 10.746056 11.237602 10.595657 11.573779 32 H 7.349764 6.895413 5.482558 4.583091 3.631658 33 H 7.407194 7.256959 2.729014 4.921760 4.570596 34 H 3.018233 2.587543 4.477517 2.442039 2.841397 35 H 6.293318 2.667598 4.490993 6.025423 6.378049 36 H 3.734812 5.615810 3.049885 3.327899 4.061972 37 H 2.445126 6.680516 8.106829 5.281978 6.153437 38 H 4.432862 8.064202 9.387697 7.233579 8.164923 39 H 6.777194 9.909991 11.104499 9.497168 10.454781 40 H 7.123241 9.273715 8.937727 9.029051 9.979995 41 H 4.917424 7.245170 6.664568 6.578789 7.519682 42 H 5.271264 6.495194 2.225565 3.351894 3.511738 43 H 4.669688 6.972016 3.800552 2.603248 2.692519 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201655 6.631431 6.149760 0.000000 10 N 15.703768 14.236841 13.663464 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320801 2.198008 1.339970 7.203576 14.605109 13 C 3.609055 2.433164 1.453565 4.889111 12.317402 14 C 4.483901 2.892181 2.443017 3.775252 11.368151 15 C 4.971072 3.803249 3.318038 3.608688 10.979032 16 C 5.595704 4.301722 4.237493 4.032427 11.141340 17 C 6.188678 5.257719 5.168529 4.840251 11.398671 18 C 6.461141 5.924866 5.537840 5.119906 11.272356 19 C 5.709969 5.415877 4.763858 5.067902 11.465350 20 C 4.812835 4.326418 3.558923 4.528925 11.473724 21 C 5.797496 4.356957 3.771495 2.408888 9.944690 22 C 7.093206 5.403195 5.045436 1.298976 8.870313 23 C 9.187368 7.245965 7.168663 2.302879 7.767257 24 C 9.312575 7.570017 7.251467 1.377567 6.860779 25 C 10.644329 8.983058 8.578333 2.458343 5.386332 26 C 11.819908 10.043771 9.750480 3.742929 4.826512 27 C 13.055266 11.343750 10.981959 4.878183 3.505835 28 C 13.237168 11.694035 11.181565 5.072068 2.591268 29 C 12.207184 10.805690 10.183621 4.219300 3.506762 30 C 10.879731 9.433904 8.845318 2.835124 4.828024 31 C 14.596665 13.098713 12.549416 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201314 33 H 2.148522 3.227035 2.129287 7.348253 14.523178 34 H 5.900854 4.283900 4.497032 4.116731 11.224208 35 H 7.498404 7.007427 6.620401 5.564402 11.036496 36 H 6.053452 4.900911 4.048600 2.563375 9.699534 37 H 10.039784 8.015498 8.055064 3.345831 7.735469 38 H 11.858803 9.958853 9.807648 4.102789 5.627077 39 H 13.963046 12.181269 11.888665 5.843227 3.487547 40 H 12.527344 11.279549 10.552038 4.848000 3.489235 41 H 10.105104 8.806839 8.111077 2.455911 5.645099 42 H 3.933813 3.308818 2.068162 4.953001 12.119056 43 H 4.151260 2.777272 2.083055 5.069460 12.363638 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539144 0.000000 14 C 4.072342 3.612252 1.516181 0.000000 15 C 4.728997 4.147440 2.693470 1.564603 0.000000 16 C 5.128743 5.061692 3.899322 2.590034 1.480201 17 C 5.859849 5.751923 4.987316 3.820589 2.451458 18 C 6.429686 5.890140 5.302979 4.367072 2.817368 19 C 5.896779 4.974735 4.499926 3.878086 2.432920 20 C 4.954908 3.927209 3.173986 2.670632 1.470327 21 C 5.504806 4.803837 2.594547 1.468690 1.579009 22 C 6.625059 6.179167 3.870355 2.617946 2.687741 23 C 8.502060 8.398429 6.064357 4.790259 4.901980 24 C 8.810224 8.384715 6.022283 4.833920 4.744000 25 C 10.213154 9.657218 7.297464 6.185318 5.977501 26 C 11.293659 10.883722 8.494762 7.339727 7.187802 27 C 12.586669 12.074052 9.691804 8.585294 8.361802 28 C 12.905839 12.177933 9.853844 8.844154 8.514000 29 C 11.980777 11.102970 8.849917 7.920190 7.527275 30 C 10.616612 9.799979 7.524145 6.552375 6.201262 31 C 14.302704 13.513423 11.209901 10.236612 9.869961 32 H 1.080558 3.136397 4.464447 4.894000 5.510622 33 H 3.150225 1.079875 2.880671 4.053921 4.431084 34 H 5.197125 5.480919 4.174464 2.767138 2.219657 35 H 7.490147 6.939125 6.342648 5.371269 3.809837 36 H 5.979200 4.909070 2.751989 2.176829 2.208760 37 H 9.266447 9.315644 7.002666 5.729706 5.880973 38 H 11.218084 11.004225 8.614071 7.404872 7.356912 39 H 13.434294 13.015113 10.615777 9.482710 9.295044 40 H 12.411969 11.377168 9.218743 8.392544 7.928344 41 H 9.945471 8.984411 6.793502 5.917841 5.503827 42 H 4.148003 2.668054 1.085291 2.174098 2.902363 43 H 3.892268 3.181475 1.092836 2.117619 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373878 1.347054 0.000000 20 C 2.437580 2.725644 2.347880 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652119 2.647955 22 C 3.120761 4.175541 4.701416 4.624034 3.882094 23 C 4.785561 5.663646 6.406493 6.685828 6.159127 24 C 4.868162 5.629278 6.071512 6.229791 5.779763 25 C 6.116033 6.703813 6.959539 7.137212 6.835636 26 C 7.166943 7.728135 8.093924 8.394771 8.127384 27 C 8.372639 8.832775 9.065666 9.361698 9.184382 28 C 8.669410 9.043854 9.054424 9.244627 9.139887 29 C 7.830711 8.192768 8.061714 8.124655 8.018790 30 C 6.527785 6.990363 6.955987 6.995145 6.788683 31 C 10.029731 10.332810 10.259985 10.452280 10.416184 32 H 5.678994 6.343385 7.039260 6.656109 5.813246 33 H 5.513153 6.108085 5.996164 4.905759 3.913842 34 H 1.081342 2.107693 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393325 4.393464 3.716287 2.719979 37 H 5.619810 6.447353 7.277646 7.658508 7.171681 38 H 7.203257 7.826038 8.373885 8.754053 8.435876 39 H 9.221535 9.674658 9.978382 10.340787 10.172247 40 H 8.333528 8.617056 8.309088 8.278279 8.238784 41 H 5.998208 6.449268 6.271760 6.162799 5.940874 42 H 4.301860 5.233563 5.253072 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889975 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102574 4.727441 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419865 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772775 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703384 4.228931 32 H 6.336536 7.344901 9.049778 9.480734 10.914475 33 H 5.013451 6.460463 8.788287 8.611395 9.788179 34 H 2.957257 3.082342 4.330643 4.711492 6.048837 35 H 4.911960 5.352008 6.820730 6.401346 7.109042 36 H 1.084771 2.124516 4.474396 3.905406 4.936012 37 H 4.931793 3.482960 1.079515 2.208453 2.944539 38 H 6.307111 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038078 2.672947 2.143075 42 H 2.760563 4.149338 6.477270 6.206925 7.349719 43 H 3.055405 4.069637 6.033440 6.079957 7.350421 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928502 13.250635 13.647949 12.780755 11.405857 33 H 11.075533 12.195831 12.177291 11.026027 9.778399 34 H 6.957575 8.235224 8.702302 8.002995 6.681323 35 H 8.179972 9.038557 8.958960 7.997302 7.017536 36 H 6.266676 7.325062 7.300062 6.200690 4.912007 37 H 2.912612 4.248314 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629496 9.736897 9.744173 8.637528 7.372462 43 H 8.475191 9.679290 9.902815 8.966676 7.654587 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093398 5.613459 6.080067 0.000000 35 H 10.079054 8.068081 6.990076 4.187499 0.000000 36 H 8.614029 6.907122 4.888410 3.966267 5.163312 37 H 6.629584 9.734656 9.760870 5.038968 7.636614 38 H 4.579475 11.774141 11.296464 6.834224 8.512113 39 H 2.673054 14.055451 13.177902 9.004545 9.927057 40 H 2.673625 13.260584 11.199751 8.624796 8.188624 41 H 4.594424 10.786811 8.888497 6.298000 6.382507 42 H 11.046248 5.198021 2.576386 4.787131 6.238434 43 H 11.257262 4.795938 3.547668 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630400 2.244217 0.000000 39 H 8.328805 4.695335 2.451466 0.000000 40 H 6.509416 6.336589 4.950424 4.296916 0.000000 41 H 4.093099 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880002 10.713751 8.884039 43 H 3.190408 6.906009 8.539458 10.563553 9.381002 41 42 43 41 H 0.000000 42 H 6.534202 0.000000 43 H 6.999264 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139803118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000130 0.000096 -0.000064 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3259 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2509. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3259 1784. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 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 -0.000000956 0.000000354 -0.000000506 2 9 0.000000672 0.000002093 -0.000000433 3 9 0.000001382 -0.000000209 0.000000580 4 8 -0.000000603 -0.000000090 0.000000337 5 1 -0.000000484 -0.000000043 -0.000000510 6 7 0.000000662 -0.000000567 0.000000852 7 7 -0.000000095 -0.000000453 0.000000089 8 7 0.000000238 -0.000000624 0.000000458 9 7 -0.000000251 -0.000000171 -0.000000180 10 7 -0.000000528 -0.000000234 0.000000001 11 6 0.000000409 0.000000178 -0.000000191 12 6 0.000000993 -0.000000571 0.000000138 13 6 0.000000412 -0.000000880 0.000000464 14 6 0.000000017 -0.000000207 0.000000035 15 6 0.000000366 0.000000195 0.000000234 16 6 0.000000452 0.000000724 -0.000000211 17 6 0.000000657 0.000001336 -0.000000154 18 6 0.000001329 0.000001386 -0.000000009 19 6 0.000001555 0.000000442 0.000000469 20 6 0.000001223 0.000000404 0.000000324 21 6 -0.000000003 -0.000000245 0.000000020 22 6 -0.000000394 -0.000000118 -0.000000087 23 6 -0.000001333 -0.000000053 -0.000000362 24 6 -0.000000706 -0.000000106 -0.000000301 25 6 -0.000000738 -0.000000215 -0.000000250 26 6 -0.000001251 0.000000022 -0.000000184 27 6 -0.000001057 -0.000000087 -0.000000655 28 6 -0.000000556 -0.000000028 -0.000000144 29 6 -0.000000138 -0.000000608 -0.000000014 30 6 -0.000000100 0.000000101 0.000000197 31 6 -0.000000425 -0.000000412 -0.000000295 32 1 0.000000018 0.000000072 0.000000043 33 1 0.000001232 -0.000000919 0.000000720 34 1 -0.000000166 0.000001034 -0.000000337 35 1 0.000001537 0.000001626 0.000000078 36 1 0.000000436 -0.000000678 0.000000346 37 1 -0.000001633 0.000000306 -0.000000696 38 1 -0.000001598 0.000000193 -0.000000695 39 1 -0.000001519 0.000000093 -0.000000612 40 1 0.000000356 -0.000000455 0.000000296 41 1 0.000000230 -0.000000442 0.000000261 42 1 0.000000618 -0.000001016 0.000000540 43 1 -0.000000258 -0.000001129 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000074 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 26 113 DE= -1.86D-11 DEPred=-8.89D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 3.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00034 0.00128 0.00232 0.00280 0.00682 Eigenvalues --- 0.01197 0.01447 0.01546 0.01620 0.01818 Eigenvalues --- 0.01854 0.01891 0.01972 0.02010 0.02120 Eigenvalues --- 0.02126 0.02141 0.02173 0.02184 0.02211 Eigenvalues --- 0.02224 0.02235 0.02251 0.02335 0.02442 Eigenvalues --- 0.02455 0.02525 0.02556 0.02603 0.02723 Eigenvalues --- 0.02862 0.03861 0.04313 0.05290 0.05673 Eigenvalues --- 0.05693 0.05916 0.06622 0.06806 0.07569 Eigenvalues --- 0.08060 0.08462 0.09225 0.10348 0.12423 Eigenvalues --- 0.12995 0.14440 0.15489 0.15808 0.15868 Eigenvalues --- 0.15963 0.15996 0.16001 0.16020 0.16086 Eigenvalues --- 0.16469 0.17502 0.18871 0.20546 0.21185 Eigenvalues --- 0.21985 0.22445 0.22839 0.22924 0.23949 Eigenvalues --- 0.24084 0.24267 0.24351 0.24699 0.24995 Eigenvalues --- 0.25338 0.25853 0.26128 0.26879 0.28216 Eigenvalues --- 0.28943 0.29869 0.30665 0.31878 0.32318 Eigenvalues --- 0.33187 0.34248 0.34365 0.34969 0.35090 Eigenvalues --- 0.35245 0.35313 0.35389 0.35422 0.35472 Eigenvalues --- 0.35525 0.35627 0.35748 0.35795 0.35950 Eigenvalues --- 0.36008 0.36238 0.36946 0.40404 0.42282 Eigenvalues --- 0.42762 0.42945 0.44748 0.46045 0.46329 Eigenvalues --- 0.46891 0.47739 0.48393 0.48819 0.49618 Eigenvalues --- 0.51222 0.51667 0.51885 0.53030 0.53741 Eigenvalues --- 0.54276 0.56353 0.57176 0.58943 0.60730 Eigenvalues --- 0.64969 0.68332 1.32872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.49709424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93944 0.06056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98390 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 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-0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.684952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714790 5.283737 7.309052 2 9 0 -1.130369 7.886301 3.768879 3 9 0 3.826262 9.716512 3.933267 4 8 0 3.137640 5.680850 4.877206 5 1 0 3.380812 5.430049 3.960014 6 7 0 5.335982 7.391611 0.973740 7 7 0 4.510253 5.992807 2.527553 8 7 0 5.002907 7.110390 3.114397 9 7 0 2.012560 7.549086 8.470224 10 7 0 -0.431763 9.366573 15.445816 11 6 0 4.730256 6.212091 1.245480 12 6 0 5.485320 7.930075 2.170514 13 6 0 4.930805 7.266223 4.557786 14 6 0 3.525314 6.992675 5.056355 15 6 0 2.377713 8.046684 4.914701 16 6 0 1.039996 7.523724 4.556899 17 6 0 0.084626 8.353350 4.103923 18 6 0 0.277539 9.784785 4.203472 19 6 0 1.553418 10.216485 4.185595 20 6 0 2.587014 9.398806 4.376349 21 6 0 3.030329 7.621059 6.288091 22 6 0 2.280719 6.932603 7.358748 23 6 0 1.075146 5.487435 8.887479 24 6 0 1.326159 6.745627 9.353966 25 6 0 0.940853 7.293137 10.667810 26 6 0 0.253402 6.519215 11.609372 27 6 0 -0.101795 7.047220 12.837638 28 6 0 0.228735 8.370363 13.146691 29 6 0 0.915482 9.153479 12.215197 30 6 0 1.265629 8.614961 10.988939 31 6 0 -0.136830 8.921805 14.418795 32 1 0 4.443845 5.496632 0.488054 33 1 0 5.924491 8.890464 2.396147 34 1 0 0.834939 6.468740 4.676325 35 1 0 -0.580586 10.403739 4.459039 36 1 0 3.635150 8.426715 6.690385 37 1 0 0.561114 4.674047 9.376890 38 1 0 -0.009890 5.491672 11.387350 39 1 0 -0.634144 6.439737 13.560176 40 1 0 1.171441 10.179005 12.455088 41 1 0 1.797441 9.215146 10.261719 42 1 0 5.269810 8.266256 4.808514 43 1 0 5.592486 6.534125 5.027363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234605 0.000000 3 F 5.958501 5.286292 0.000000 4 O 2.845361 4.930345 4.201403 0.000000 5 H 3.743407 5.140084 4.309629 0.981466 0.000000 6 N 7.595548 7.061956 4.055025 4.795462 4.072867 7 N 5.583917 6.078061 4.038546 2.739024 1.908999 8 N 5.634137 6.216708 2.974376 2.937737 2.483909 9 N 2.562965 5.665189 5.345207 4.203081 5.167633 10 N 9.353297 11.791104 12.279740 11.748222 12.726178 11 C 6.835334 6.596776 4.508034 4.001010 3.130700 12 C 6.901056 6.806176 3.008510 4.230460 3.725773 13 C 4.673592 6.143671 2.759340 2.414720 2.476154 14 C 3.357545 4.912387 2.961619 1.379591 1.914326 15 C 3.715677 3.693951 2.418643 2.485169 2.960475 16 C 3.612095 2.337290 3.600071 2.810496 3.196743 17 C 4.727875 1.344100 3.985871 4.130510 4.408088 18 C 5.654179 2.403189 3.559650 5.047413 5.352878 19 C 5.840721 3.578564 2.340825 4.853872 5.128374 20 C 5.127895 4.059018 1.353881 3.791733 4.068720 21 C 2.869857 4.871160 3.251097 2.401359 3.216101 22 C 1.743991 5.043037 4.676834 2.908480 3.875471 23 C 1.715246 6.067860 7.070923 4.513710 5.440524 24 C 2.543586 6.207163 6.667882 4.945361 5.920056 25 C 3.989726 7.227521 7.717020 6.399721 7.376925 26 C 4.706890 8.078186 9.050449 7.371821 8.335446 27 C 6.080716 9.165392 10.091708 8.702263 9.672435 28 C 6.768578 9.488142 9.982059 9.169493 10.147713 29 C 6.299528 8.782456 8.796591 8.416843 9.385619 30 C 4.984011 7.642056 7.586354 7.033258 8.001466 31 C 8.198322 10.746167 11.237614 10.595653 11.573775 32 H 7.349767 6.895374 5.482544 4.583095 3.631663 33 H 7.407206 7.256982 2.729041 4.921770 4.570607 34 H 3.018215 2.587542 4.477518 2.442039 2.841382 35 H 6.293309 2.667598 4.490993 6.025425 6.378032 36 H 3.734814 5.615818 3.049885 3.327898 4.061972 37 H 2.445127 6.680531 8.106829 5.281978 6.153437 38 H 4.432863 8.064169 9.387688 7.233582 8.164924 39 H 6.777195 9.910009 11.104497 9.497169 10.454781 40 H 7.123241 9.273891 8.937752 9.029044 9.979989 41 H 4.917423 7.245334 6.664592 6.578781 7.519675 42 H 5.271269 6.495190 2.225563 3.351894 3.511742 43 H 4.669700 6.972011 3.800550 2.603246 2.692529 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201659 6.631426 6.149757 0.000000 10 N 15.703769 14.236831 13.663451 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435244 12 C 1.320800 2.198007 1.339970 7.203580 14.605103 13 C 3.609055 2.433165 1.453565 4.889104 12.317379 14 C 4.483906 2.892176 2.443018 3.775251 11.368147 15 C 4.971081 3.803237 3.318038 3.608696 10.979056 16 C 5.595711 4.301701 4.237489 4.032448 11.141396 17 C 6.188678 5.257688 5.168519 4.840285 11.398764 18 C 6.461138 5.924835 5.537831 5.119944 11.272458 19 C 5.709967 5.415850 4.763849 5.067927 11.465421 20 C 4.812838 4.326398 3.558919 4.528938 11.473760 21 C 5.797500 4.356951 3.771495 2.408888 9.944689 22 C 7.093212 5.403192 5.045437 1.298976 8.870312 23 C 9.187376 7.245966 7.168665 2.302879 7.767257 24 C 9.312581 7.570014 7.251465 1.377567 6.860779 25 C 10.644334 8.983053 8.578328 2.458342 5.386331 26 C 11.819914 10.043770 9.750481 3.742929 4.826511 27 C 13.055271 11.343748 10.981956 4.878183 3.505834 28 C 13.237170 11.694027 11.181555 5.072068 2.591268 29 C 12.207185 10.805678 10.183605 4.219299 3.506762 30 C 10.879732 9.433892 8.845303 2.835123 4.828024 31 C 14.596667 13.098704 12.549403 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592948 16.201316 33 H 2.148521 3.227034 2.129287 7.348260 14.523172 34 H 5.900866 4.283885 4.497031 4.116748 11.224256 35 H 7.498400 7.007396 6.620392 5.564446 11.036627 36 H 6.053454 4.900906 4.048599 2.563369 9.699521 37 H 10.039793 8.015500 8.055067 3.345831 7.735469 38 H 11.858811 9.958857 9.807657 4.102789 5.627076 39 H 13.963053 12.181269 11.888667 5.843227 3.487545 40 H 12.527343 11.279533 10.552015 4.847999 3.489235 41 H 10.105103 8.806823 8.111055 2.455908 5.645099 42 H 3.933811 3.308818 2.068162 4.952992 12.119028 43 H 4.151257 2.777282 2.083056 5.069448 12.363596 11 12 13 14 15 11 C 0.000000 12 C 2.092194 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612259 1.516181 0.000000 15 C 4.728993 4.147454 2.693470 1.564604 0.000000 16 C 5.128732 5.061705 3.899320 2.590033 1.480202 17 C 5.859826 5.751932 4.987312 3.820588 2.451459 18 C 6.429662 5.890149 5.302978 4.367073 2.817370 19 C 5.896758 4.974744 4.499924 3.878085 2.432919 20 C 4.954895 3.927220 3.173985 2.670633 1.470328 21 C 5.504804 4.803843 2.594547 1.468690 1.579007 22 C 6.625060 6.179174 3.870355 2.617946 2.687741 23 C 8.502065 8.398437 6.064358 4.790259 4.901980 24 C 8.810226 8.384719 6.022278 4.833919 4.744006 25 C 10.213155 9.657220 7.297453 6.185316 5.977513 26 C 11.293663 10.883728 8.494762 7.339728 7.187801 27 C 12.586671 12.074055 9.691799 8.585293 8.361807 28 C 12.905838 12.177931 9.853826 8.844150 8.514020 29 C 11.980775 11.102963 8.849887 7.920184 7.527308 30 C 10.616611 9.799973 7.524117 6.552369 6.201293 31 C 14.302703 13.513419 11.209879 10.236607 9.869984 32 H 1.080558 3.136397 4.464448 4.893998 5.510614 33 H 3.150224 1.079875 2.880670 4.053932 4.431107 34 H 5.197120 5.480933 4.174463 2.767137 2.219658 35 H 7.490121 6.939133 6.342648 5.371271 3.809839 36 H 5.979198 4.909074 2.751989 2.176829 2.208761 37 H 9.266453 9.315652 7.002666 5.729707 5.880973 38 H 11.218089 11.004236 8.614084 7.404875 7.356896 39 H 13.434297 13.015119 10.615779 9.482710 9.295042 40 H 12.411966 11.377157 9.218704 8.392536 7.928387 41 H 9.945467 8.984401 6.793462 5.917832 5.503873 42 H 4.148002 2.668052 1.085291 2.174097 2.902362 43 H 3.892272 3.181469 1.092836 2.117619 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739519 4.074948 3.652122 2.647956 22 C 3.120765 4.175551 4.701429 4.624040 3.882097 23 C 4.785565 5.663657 6.406506 6.685834 6.159128 24 C 4.868180 5.629310 6.071546 6.229812 5.779774 25 C 6.116063 6.703863 6.959595 7.137248 6.835654 26 C 7.166948 7.728150 8.093942 8.394779 8.127387 27 C 8.372657 8.832808 9.065703 9.361721 9.184392 28 C 8.669456 9.043932 9.054509 9.244685 9.139917 29 C 7.830781 8.192880 8.061839 8.124743 8.018837 30 C 6.527852 6.990469 6.956104 6.995227 6.788727 31 C 10.029783 10.332897 10.260081 10.452345 10.416217 32 H 5.678977 6.343353 7.039225 6.656079 5.813228 33 H 5.513177 6.108110 5.996191 4.905786 3.913868 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478790 4.393334 4.393477 3.716296 2.719984 37 H 5.619813 6.447363 7.277659 7.658514 7.171683 38 H 7.203233 7.826010 8.373860 8.754032 8.435861 39 H 9.221538 9.674671 9.978397 10.340794 10.172248 40 H 8.333618 8.617200 8.309251 8.278396 8.238846 41 H 5.998300 6.449408 6.271917 6.162914 5.940937 42 H 4.301859 5.233561 5.253073 4.242993 2.943947 43 H 4.682500 5.873571 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424651 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953694 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336533 7.344901 9.049782 9.480736 10.914477 33 H 5.013461 6.460473 8.788296 8.611401 9.788182 34 H 2.957257 3.082344 4.330645 4.711507 6.048863 35 H 4.911970 5.352024 6.820746 6.401388 7.109111 36 H 1.084771 2.124515 4.474395 3.905401 4.936005 37 H 4.931793 3.482960 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065831 4.650651 3.402160 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038078 2.672947 2.143075 42 H 2.760562 4.149336 6.477269 6.206918 7.349706 43 H 3.055406 4.069637 6.033441 6.079948 7.350403 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928504 13.250637 13.647951 12.780757 11.405859 33 H 11.075541 12.195836 12.177288 11.026019 9.778394 34 H 6.957577 8.235238 8.702342 8.003056 6.681382 35 H 8.179996 9.038605 8.959069 7.997459 7.017680 36 H 6.266675 7.325058 7.300050 6.200672 4.911989 37 H 2.912612 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386483 3.865534 3.390805 2.144232 1.082541 42 H 8.629495 9.736889 9.744151 8.637494 7.372429 43 H 8.475192 9.679282 9.902782 8.966624 7.654539 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093443 5.613449 6.080090 0.000000 35 H 10.079176 8.068043 6.990104 4.187498 0.000000 36 H 8.614016 6.907118 4.888418 3.966268 5.163328 37 H 6.629584 9.734662 9.760879 5.038970 7.636630 38 H 4.579474 11.774143 11.296478 6.834198 8.512085 39 H 2.673053 14.055454 13.177910 9.004546 9.927078 40 H 2.673625 13.260586 11.199738 8.624875 8.188829 41 H 4.594424 10.786812 8.888486 6.298078 6.382700 42 H 11.046222 5.198019 2.576385 4.787130 6.238436 43 H 11.257224 4.795945 3.547655 4.770928 7.307785 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630405 2.244216 0.000000 39 H 8.328804 4.695336 2.451467 0.000000 40 H 6.509392 6.336589 4.950424 4.296915 0.000000 41 H 4.093071 4.788842 4.289260 4.949274 2.476241 42 H 2.497859 7.479695 8.880014 10.713750 8.883993 43 H 3.190408 6.906010 8.539483 10.563556 9.380932 41 42 43 41 H 0.000000 42 H 6.534155 0.000000 43 H 6.999195 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196590 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0129388816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000029 -0.000029 0.000017 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3434 2657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2693 1698. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001072 0.000000333 -0.000000437 2 9 0.000000570 0.000001966 -0.000000439 3 9 0.000001360 -0.000000310 0.000000624 4 8 -0.000000879 -0.000000035 -0.000000154 5 1 -0.000000375 -0.000000049 -0.000000213 6 7 0.000000638 -0.000000492 0.000000544 7 7 -0.000000148 -0.000000435 0.000000105 8 7 0.000000375 -0.000000532 0.000000309 9 7 -0.000000188 -0.000000219 -0.000000129 10 7 -0.000000596 -0.000000027 0.000000432 11 6 0.000000347 -0.000000144 0.000000007 12 6 0.000000888 -0.000000487 0.000000570 13 6 0.000000270 -0.000000908 0.000000455 14 6 0.000000374 0.000000070 0.000000031 15 6 0.000000339 -0.000000041 -0.000000275 16 6 0.000000446 0.000000804 -0.000000115 17 6 0.000000691 0.000001793 -0.000000192 18 6 0.000001124 0.000000880 0.000000198 19 6 0.000001582 0.000000857 0.000000326 20 6 0.000001397 0.000000243 0.000000413 21 6 -0.000000139 -0.000000384 0.000000522 22 6 -0.000000036 -0.000000049 -0.000000204 23 6 -0.000001289 -0.000000075 -0.000000313 24 6 -0.000000736 -0.000000054 -0.000000345 25 6 -0.000000721 -0.000000189 -0.000000196 26 6 -0.000001249 -0.000000050 -0.000000245 27 6 -0.000001089 -0.000000184 -0.000000600 28 6 -0.000000492 -0.000000130 -0.000000256 29 6 -0.000000030 -0.000000426 -0.000000073 30 6 -0.000000105 0.000000055 0.000000168 31 6 -0.000000489 -0.000000540 -0.000000571 32 1 0.000000034 0.000000119 0.000000012 33 1 0.000001242 -0.000000894 0.000000717 34 1 -0.000000136 0.000000950 -0.000000361 35 1 0.000001634 0.000001666 0.000000063 36 1 0.000000353 -0.000000600 0.000000226 37 1 -0.000001665 0.000000272 -0.000000736 38 1 -0.000001601 0.000000229 -0.000000664 39 1 -0.000001488 0.000000059 -0.000000616 40 1 0.000000312 -0.000000451 0.000000252 41 1 0.000000170 -0.000000403 0.000000277 42 1 0.000000674 -0.000001059 0.000000564 43 1 -0.000000298 -0.000001126 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000669 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 0.000000084 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 114 DE= 9.55D-12 DEPred=-1.68D-11 R=-5.67D-01 Trust test=-5.67D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00068 0.00237 0.00309 0.00757 Eigenvalues --- 0.01228 0.01427 0.01548 0.01643 0.01819 Eigenvalues --- 0.01875 0.01893 0.01981 0.02014 0.02119 Eigenvalues --- 0.02127 0.02141 0.02173 0.02183 0.02211 Eigenvalues --- 0.02223 0.02235 0.02249 0.02328 0.02445 Eigenvalues --- 0.02460 0.02553 0.02568 0.02603 0.02772 Eigenvalues --- 0.02851 0.03851 0.04521 0.05285 0.05677 Eigenvalues --- 0.05694 0.05934 0.06638 0.06804 0.07602 Eigenvalues --- 0.08079 0.08507 0.09227 0.10326 0.12500 Eigenvalues --- 0.13115 0.14470 0.15558 0.15815 0.15885 Eigenvalues --- 0.15963 0.15998 0.16001 0.16020 0.16101 Eigenvalues --- 0.16490 0.17490 0.19238 0.20529 0.21195 Eigenvalues --- 0.22013 0.22497 0.22894 0.22906 0.23947 Eigenvalues --- 0.24094 0.24309 0.24360 0.24694 0.24995 Eigenvalues --- 0.25393 0.25856 0.26224 0.27284 0.28672 Eigenvalues --- 0.29069 0.29863 0.30893 0.31857 0.32322 Eigenvalues --- 0.33186 0.34254 0.34402 0.34969 0.35129 Eigenvalues --- 0.35297 0.35321 0.35391 0.35435 0.35476 Eigenvalues --- 0.35532 0.35635 0.35792 0.35796 0.35987 Eigenvalues --- 0.36020 0.36253 0.36941 0.40394 0.42384 Eigenvalues --- 0.42762 0.43618 0.44723 0.46046 0.46443 Eigenvalues --- 0.46897 0.47738 0.48373 0.49316 0.50120 Eigenvalues --- 0.51488 0.51655 0.51968 0.53010 0.53757 Eigenvalues --- 0.54543 0.56387 0.57150 0.58986 0.60709 Eigenvalues --- 0.64994 0.68340 1.33493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.28039263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.42491 0.46048 0.11462 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 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D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.398439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714815 5.283729 7.309057 2 9 0 -1.130372 7.886332 3.768925 3 9 0 3.826273 9.716509 3.933268 4 8 0 3.137638 5.680849 4.877200 5 1 0 3.380813 5.430046 3.960009 6 7 0 5.335956 7.391606 0.973725 7 7 0 4.510251 5.992796 2.527545 8 7 0 5.002903 7.110382 3.114386 9 7 0 2.012575 7.549080 8.470225 10 7 0 -0.431814 9.366587 15.445790 11 6 0 4.730240 6.212083 1.245469 12 6 0 5.485301 7.930070 2.170499 13 6 0 4.930810 7.266212 4.557775 14 6 0 3.525321 6.992671 5.056351 15 6 0 2.377725 8.046684 4.914707 16 6 0 1.040001 7.523734 4.556915 17 6 0 0.084631 8.353371 4.103958 18 6 0 0.277554 9.784803 4.203516 19 6 0 1.553435 10.216496 4.185625 20 6 0 2.587029 9.398809 4.376362 21 6 0 3.030347 7.621052 6.288093 22 6 0 2.280739 6.932597 7.358751 23 6 0 1.075168 5.487427 8.887483 24 6 0 1.326175 6.745621 9.353967 25 6 0 0.940858 7.293134 10.667806 26 6 0 0.253422 6.519205 11.609375 27 6 0 -0.101788 7.047215 12.837635 28 6 0 0.228712 8.370368 13.146676 29 6 0 0.915444 9.153490 12.215176 30 6 0 1.265605 8.614968 10.988924 31 6 0 -0.136869 8.921814 14.418774 32 1 0 4.443826 5.496623 0.488046 33 1 0 5.924469 8.890462 2.396127 34 1 0 0.834940 6.468751 4.676336 35 1 0 -0.580563 10.403761 4.459098 36 1 0 3.635172 8.426705 6.690385 37 1 0 0.561136 4.674038 9.376894 38 1 0 -0.009847 5.491655 11.387362 39 1 0 -0.634126 6.439726 13.560177 40 1 0 1.171381 10.179023 12.455059 41 1 0 1.797405 9.215158 10.261700 42 1 0 5.269823 8.266243 4.808503 43 1 0 5.592490 6.534109 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234613 0.000000 3 F 5.958503 5.286293 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743405 5.140101 4.309630 0.981466 0.000000 6 N 7.595541 7.061961 4.055022 4.795457 4.072860 7 N 5.583914 6.078085 4.038554 2.739024 1.908997 8 N 5.634133 6.216717 2.974378 2.937736 2.483905 9 N 2.562965 5.665164 5.345207 4.203080 5.167633 10 N 9.353297 11.791027 12.279736 11.748223 12.726180 11 C 6.835329 6.596795 4.508039 4.001007 3.130696 12 C 6.901049 6.806175 3.008503 4.230455 3.725767 13 C 4.673588 6.143676 2.759342 2.414721 2.476150 14 C 3.357544 4.912389 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960478 16 C 3.612103 2.337290 3.600071 2.810496 3.196752 17 C 4.727881 1.344100 3.985871 4.130512 4.408102 18 C 5.654182 2.403188 3.559650 5.047412 5.352889 19 C 5.840724 3.578565 2.340826 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251098 2.401358 3.216102 22 C 1.743991 5.043029 4.676835 2.908478 3.875471 23 C 1.715246 6.067849 7.070924 4.513709 5.440523 24 C 2.543586 6.207136 6.667882 4.945360 5.920056 25 C 3.989726 7.227478 7.717019 6.399721 7.376925 26 C 4.706889 8.078155 9.050450 7.371820 8.335445 27 C 6.080715 9.165348 10.091707 8.702262 9.672434 28 C 6.768577 9.488078 9.982056 9.169493 10.147714 29 C 6.299528 8.782381 8.796586 8.416845 9.385620 30 C 4.984011 7.641990 7.586350 7.033259 8.001468 31 C 8.198321 10.746095 11.237610 10.595654 11.573777 32 H 7.349764 6.895401 5.482551 4.583093 3.631660 33 H 7.407199 7.256971 2.729025 4.921765 4.570601 34 H 3.018225 2.587543 4.477517 2.442039 2.841391 35 H 6.293311 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615812 3.049886 3.327898 4.061972 37 H 2.445127 6.680520 8.106830 5.281976 6.153435 38 H 4.432862 8.064158 9.387691 7.233579 8.164922 39 H 6.777194 9.909972 11.104497 9.497167 10.454780 40 H 7.123241 9.273803 8.937746 9.029047 9.979992 41 H 4.917424 7.245259 6.664586 6.578784 7.519678 42 H 5.271266 6.495194 2.225566 3.351894 3.511739 43 H 4.669691 6.972015 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149759 0.000000 10 N 15.703769 14.236837 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605109 13 C 3.609055 2.433165 1.453565 4.889108 12.317394 14 C 4.483903 2.892179 2.443018 3.775252 11.368150 15 C 4.971076 3.803244 3.318038 3.608692 10.979042 16 C 5.595707 4.301714 4.237492 4.032436 11.141362 17 C 6.188680 5.257709 5.168527 4.840262 11.398705 18 C 6.461143 5.924856 5.537838 5.119918 11.272393 19 C 5.709971 5.415868 4.763856 5.067910 11.465377 20 C 4.812837 4.326410 3.558922 4.528930 11.473739 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045436 1.298976 8.870312 23 C 9.187371 7.245965 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251466 1.377567 6.860779 25 C 10.644331 8.983056 8.578331 2.458343 5.386331 26 C 11.819910 10.043771 9.750482 3.742930 4.826511 27 C 13.055268 11.343750 10.981960 4.878183 3.505835 28 C 13.237169 11.694031 11.181562 5.072068 2.591268 29 C 12.207186 10.805685 10.183615 4.219299 3.506762 30 C 10.879733 9.433899 8.845311 2.835124 4.828024 31 C 14.596667 13.098710 12.549412 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348258 14.523179 34 H 5.900859 4.283894 4.497032 4.116738 11.224226 35 H 7.498406 7.007417 6.620399 5.564415 11.036542 36 H 6.053453 4.900909 4.048600 2.563373 9.699530 37 H 10.039787 8.015498 8.055065 3.345832 7.735468 38 H 11.858805 9.958855 9.807654 4.102789 5.627077 39 H 13.963049 12.181270 11.888668 5.843227 3.487547 40 H 12.527346 11.279542 10.552028 4.848000 3.489235 41 H 10.105105 8.806833 8.111066 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119047 43 H 4.151259 2.777277 2.083056 5.069455 12.363622 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728995 4.147446 2.693470 1.564603 0.000000 16 C 5.128739 5.061698 3.899322 2.590034 1.480201 17 C 5.859842 5.751929 4.987316 3.820589 2.451459 18 C 6.429680 5.890147 5.302980 4.367072 2.817369 19 C 5.896773 4.974741 4.499926 3.878085 2.432919 20 C 4.954903 3.927214 3.173986 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179170 3.870355 2.617946 2.687741 23 C 8.502062 8.398432 6.064357 4.790259 4.901980 24 C 8.810225 8.384717 6.022282 4.833920 4.744002 25 C 10.213154 9.657220 7.297461 6.185318 5.977506 26 C 11.293660 10.883726 8.494766 7.339728 7.187798 27 C 12.586669 12.074055 9.691805 8.585294 8.361801 28 C 12.905839 12.177934 9.853838 8.844153 8.514009 29 C 11.980777 11.102968 8.849903 7.920188 7.527293 30 C 10.616613 9.799977 7.524132 6.552372 6.201280 31 C 14.302704 13.513423 11.209893 10.236610 9.869971 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053926 4.431094 34 H 5.197123 5.480925 4.174465 2.767138 2.219657 35 H 7.490140 6.939132 6.342648 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002666 5.729707 5.880973 38 H 11.218085 11.004231 8.614082 7.404874 7.356898 39 H 13.434294 13.015118 10.615783 9.482711 9.295037 40 H 12.411969 11.377165 9.218724 8.392541 7.928370 41 H 9.945471 8.984407 6.793481 5.917837 5.503857 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074942 3.652118 2.647955 22 C 3.120763 4.175544 4.701419 4.624034 3.882095 23 C 4.785562 5.663648 6.406495 6.685828 6.159127 24 C 4.868168 5.629288 6.071522 6.229797 5.779767 25 C 6.116044 6.703829 6.959557 7.137224 6.835643 26 C 7.166936 7.728126 8.093915 8.394763 8.127381 27 C 8.372638 8.832774 9.065666 9.361697 9.184382 28 C 8.669428 9.043882 9.054454 9.244648 9.139900 29 C 7.830746 8.192820 8.061772 8.124697 8.018815 30 C 6.527820 6.990414 6.956043 6.995185 6.788707 31 C 10.029751 10.332842 10.260019 10.452304 10.416198 32 H 5.678988 6.343375 7.039249 6.656099 5.813239 33 H 5.513164 6.108098 5.996178 4.905773 3.913854 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393327 4.393466 3.716288 2.719980 37 H 5.619811 6.447355 7.277649 7.658509 7.171681 38 H 7.203231 7.826002 8.373850 8.754027 8.435860 39 H 9.221524 9.674643 9.978367 10.340775 10.172240 40 H 8.333576 8.617129 8.309169 8.278339 8.238819 41 H 5.998262 6.449345 6.271844 6.162863 5.940912 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013456 6.460468 8.788292 8.611399 9.788182 34 H 2.957258 3.082343 4.330643 4.711497 6.048846 35 H 4.911961 5.352011 6.820732 6.401358 7.109063 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149338 6.477271 6.206924 7.349716 43 H 3.055406 4.069636 6.033440 6.079953 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250634 13.647950 12.780757 11.405859 33 H 11.075539 12.195836 12.177293 11.026026 9.778398 34 H 6.957567 8.235222 8.702317 8.003026 6.681354 35 H 8.179961 9.038557 8.958997 7.997373 7.017603 36 H 6.266678 7.325063 7.300058 6.200682 4.911999 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629501 9.736899 9.744167 8.637514 7.372448 43 H 8.475197 9.679292 9.902802 8.966651 7.654562 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093415 5.613454 6.080078 0.000000 35 H 10.079096 8.068069 6.990091 4.187498 0.000000 36 H 8.614025 6.907120 4.888415 3.966268 5.163314 37 H 6.629583 9.734657 9.760875 5.038969 7.636617 38 H 4.579474 11.774138 11.296473 6.834197 8.512071 39 H 2.673054 14.055449 13.177909 9.004534 9.927038 40 H 2.673625 13.260587 11.199747 8.624838 8.188724 41 H 4.594424 10.786814 8.888494 6.298046 6.382609 42 H 11.046240 5.198020 2.576386 4.787132 6.238436 43 H 11.257247 4.795941 3.547664 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630406 2.244215 0.000000 39 H 8.328808 4.695334 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093084 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880014 10.713757 8.884018 43 H 3.190409 6.906008 8.539479 10.563563 9.380966 41 42 43 41 H 0.000000 42 H 6.534178 0.000000 43 H 6.999225 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136194350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000002 0.000006 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2073 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2752 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 0.000000105 -0.000000479 2 9 0.000000560 0.000001964 -0.000000467 3 9 0.000001492 -0.000000183 0.000000559 4 8 -0.000000515 -0.000000079 -0.000000154 5 1 -0.000000517 -0.000000024 -0.000000187 6 7 0.000000876 -0.000000389 0.000000481 7 7 -0.000000136 -0.000000270 0.000000082 8 7 0.000000338 -0.000000567 0.000000277 9 7 -0.000000264 -0.000000224 0.000000053 10 7 -0.000000412 -0.000000369 -0.000000173 11 6 0.000000226 -0.000000192 0.000000130 12 6 0.000000876 -0.000000649 0.000000567 13 6 0.000000233 -0.000000814 0.000000345 14 6 0.000000002 -0.000000355 0.000000089 15 6 0.000000425 0.000000191 0.000000209 16 6 0.000000299 0.000000868 -0.000000162 17 6 0.000000860 0.000001379 -0.000000159 18 6 0.000001394 0.000001354 0.000000052 19 6 0.000001439 0.000000666 0.000000332 20 6 0.000001105 0.000000267 0.000000434 21 6 0.000000097 -0.000000242 0.000000069 22 6 -0.000000387 -0.000000119 -0.000000070 23 6 -0.000001220 0.000000180 -0.000000480 24 6 -0.000000722 -0.000000016 -0.000000299 25 6 -0.000000698 -0.000000115 -0.000000256 26 6 -0.000001180 0.000000079 -0.000000537 27 6 -0.000001171 -0.000000141 -0.000000488 28 6 -0.000000538 -0.000000231 -0.000000221 29 6 0.000000021 -0.000000310 -0.000000002 30 6 -0.000000121 -0.000000347 0.000000015 31 6 -0.000000636 -0.000000110 0.000000193 32 1 0.000000030 0.000000076 -0.000000020 33 1 0.000001240 -0.000000916 0.000000764 34 1 -0.000000156 0.000000988 -0.000000380 35 1 0.000001600 0.000001608 0.000000041 36 1 0.000000414 -0.000000602 0.000000364 37 1 -0.000001633 0.000000294 -0.000000736 38 1 -0.000001633 0.000000221 -0.000000689 39 1 -0.000001532 0.000000113 -0.000000591 40 1 0.000000369 -0.000000492 0.000000337 41 1 0.000000243 -0.000000422 0.000000250 42 1 0.000000610 -0.000000995 0.000000575 43 1 -0.000000190 -0.000001182 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000072 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 26 115 DE= 1.14D-11 DEPred=-2.40D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00144 0.00246 0.00456 0.00546 Eigenvalues --- 0.01183 0.01443 0.01549 0.01559 0.01751 Eigenvalues --- 0.01830 0.01887 0.01981 0.02002 0.02097 Eigenvalues --- 0.02120 0.02141 0.02174 0.02185 0.02212 Eigenvalues --- 0.02227 0.02237 0.02261 0.02355 0.02411 Eigenvalues --- 0.02451 0.02494 0.02557 0.02603 0.02690 Eigenvalues --- 0.02874 0.03875 0.04115 0.05305 0.05667 Eigenvalues --- 0.05719 0.05945 0.06600 0.06807 0.07603 Eigenvalues --- 0.08144 0.08545 0.09238 0.10403 0.12467 Eigenvalues --- 0.12909 0.13846 0.15502 0.15807 0.15877 Eigenvalues --- 0.15965 0.15997 0.16002 0.16020 0.16102 Eigenvalues --- 0.16405 0.17523 0.18738 0.20559 0.21205 Eigenvalues --- 0.22006 0.22426 0.22835 0.22913 0.23976 Eigenvalues --- 0.24109 0.24270 0.24425 0.24709 0.24995 Eigenvalues --- 0.25348 0.25862 0.26279 0.26843 0.28422 Eigenvalues --- 0.29174 0.29870 0.30886 0.31917 0.32267 Eigenvalues --- 0.33189 0.34293 0.34464 0.34949 0.35007 Eigenvalues --- 0.35197 0.35327 0.35381 0.35421 0.35474 Eigenvalues --- 0.35524 0.35641 0.35726 0.35800 0.35943 Eigenvalues --- 0.36007 0.36231 0.36956 0.40429 0.42353 Eigenvalues --- 0.42762 0.43821 0.44651 0.46048 0.46400 Eigenvalues --- 0.46913 0.47806 0.48380 0.49111 0.49532 Eigenvalues --- 0.51467 0.51696 0.51885 0.53014 0.53768 Eigenvalues --- 0.54258 0.56361 0.57182 0.58949 0.60724 Eigenvalues --- 0.64972 0.68333 1.36137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.41579737D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70503 0.29497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 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D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.581298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714841 5.283726 7.309066 2 9 0 -1.130383 7.886288 3.768935 3 9 0 3.826244 9.716513 3.933247 4 8 0 3.137653 5.680852 4.877204 5 1 0 3.380832 5.430048 3.960014 6 7 0 5.335960 7.391611 0.973723 7 7 0 4.510262 5.992803 2.527549 8 7 0 5.002905 7.110396 3.114384 9 7 0 2.012574 7.549086 8.470224 10 7 0 -0.431804 9.366586 15.445794 11 6 0 4.730252 6.212084 1.245473 12 6 0 5.485299 7.930083 2.170494 13 6 0 4.930810 7.266233 4.557773 14 6 0 3.525323 6.992679 5.056350 15 6 0 2.377717 8.046680 4.914704 16 6 0 1.039997 7.523716 4.556918 17 6 0 0.084617 8.353340 4.103962 18 6 0 0.277525 9.784775 4.203514 19 6 0 1.553403 10.216479 4.185617 20 6 0 2.587006 9.398804 4.376351 21 6 0 3.030345 7.621060 6.288091 22 6 0 2.280745 6.932601 7.358753 23 6 0 1.075189 5.487424 8.887490 24 6 0 1.326180 6.745624 9.353968 25 6 0 0.940860 7.293138 10.667806 26 6 0 0.253346 6.519236 11.609340 27 6 0 -0.101863 7.047244 12.837601 28 6 0 0.228716 8.370369 13.146678 29 6 0 0.915523 9.153466 12.215211 30 6 0 1.265683 8.614945 10.988958 31 6 0 -0.136862 8.921814 14.418777 32 1 0 4.443845 5.496618 0.488052 33 1 0 5.924460 8.890479 2.396118 34 1 0 0.834947 6.468731 4.676343 35 1 0 -0.580596 10.403726 4.459099 36 1 0 3.635163 8.426720 6.690379 37 1 0 0.561173 4.674030 9.376907 38 1 0 -0.009992 5.491710 11.387296 39 1 0 -0.634262 6.439776 13.560116 40 1 0 1.171520 10.178978 12.455120 41 1 0 1.797539 9.215115 10.261758 42 1 0 5.269811 8.266269 4.808495 43 1 0 5.592497 6.534140 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845358 4.930349 4.201401 0.000000 5 H 3.743406 5.140106 4.309628 0.981466 0.000000 6 N 7.595542 7.061976 4.055021 4.795457 4.072860 7 N 5.583913 6.078092 4.038550 2.739023 1.908995 8 N 5.634132 6.216724 2.974376 2.937735 2.483904 9 N 2.562965 5.665156 5.345213 4.203081 5.167634 10 N 9.353297 11.791028 12.279747 11.748224 12.726181 11 C 6.835329 6.596807 4.508035 4.001006 3.130695 12 C 6.901050 6.806187 3.008504 4.230456 3.725766 13 C 4.673586 6.143678 2.759342 2.414721 2.476150 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715682 3.693951 2.418643 2.485166 2.960479 16 C 3.612103 2.337290 3.600070 2.810497 3.196756 17 C 4.727880 1.344100 3.985870 4.130512 4.408106 18 C 5.654182 2.403189 3.559650 5.047413 5.352892 19 C 5.840724 3.578564 2.340826 4.853870 5.128383 20 C 5.127900 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871155 3.251103 2.401359 3.216103 22 C 1.743991 5.043025 4.676840 2.908479 3.875472 23 C 1.715246 6.067842 7.070928 4.513709 5.440524 24 C 2.543586 6.207126 6.667887 4.945361 5.920057 25 C 3.989726 7.227468 7.717025 6.399722 7.376926 26 C 4.706889 8.078087 9.050447 7.371823 8.335447 27 C 6.080715 9.165291 10.091707 8.702265 9.672437 28 C 6.768577 9.488074 9.982065 9.169494 10.147715 29 C 6.299528 8.782429 8.796605 8.416844 9.385620 30 C 4.984011 7.642042 7.586369 7.033258 8.001467 31 C 8.198321 10.746094 11.237620 10.595655 11.573777 32 H 7.349763 6.895413 5.482546 4.583092 3.631659 33 H 7.407200 7.256984 2.729030 4.921766 4.570601 34 H 3.018225 2.587543 4.477515 2.442039 2.841394 35 H 6.293310 2.667599 4.490994 6.025424 6.378046 36 H 3.734813 5.615811 3.049894 3.327899 4.061972 37 H 2.445126 6.680518 8.106835 5.281976 6.153436 38 H 4.432862 8.064039 9.387680 7.233585 8.164926 39 H 6.777194 9.909882 11.104491 9.497172 10.454783 40 H 7.123241 9.273888 8.937772 9.029044 9.979991 41 H 4.917423 7.245362 6.664616 6.578780 7.519676 42 H 5.271265 6.495194 2.225568 3.351894 3.511739 43 H 4.669689 6.972017 3.800553 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631429 6.149760 0.000000 10 N 15.703772 14.236836 13.663459 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320800 2.198008 1.339970 7.203581 14.605110 13 C 3.609055 2.433165 1.453565 4.889108 12.317391 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971081 3.803245 3.318040 3.608691 10.979044 16 C 5.595716 4.301718 4.237497 4.032432 11.141364 17 C 6.188694 5.257714 5.168533 4.840256 11.398706 18 C 6.461157 5.924861 5.537845 5.119913 11.272395 19 C 5.709981 5.415870 4.763860 5.067907 11.465381 20 C 4.812842 4.326411 3.558924 4.528931 11.473744 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045436 1.298976 8.870313 23 C 9.187372 7.245963 7.168664 2.302879 7.767257 24 C 9.312580 7.570014 7.251467 1.377567 6.860779 25 C 10.644334 8.983055 8.578332 2.458343 5.386331 26 C 11.819913 10.043774 9.750489 3.742930 4.826512 27 C 13.055271 11.343752 10.981966 4.878183 3.505836 28 C 13.237172 11.694030 11.181561 5.072068 2.591268 29 C 12.207188 10.805681 10.183608 4.219299 3.506762 30 C 10.879735 9.433894 8.845304 2.835123 4.828024 31 C 14.596670 13.098709 12.549412 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129287 7.348261 14.523182 34 H 5.900866 4.283896 4.497035 4.116734 11.224228 35 H 7.498421 7.007422 6.620405 5.564407 11.036543 36 H 6.053454 4.900908 4.048600 2.563374 9.699529 37 H 10.039788 8.015496 8.055064 3.345832 7.735469 38 H 11.858808 9.958861 9.807668 4.102790 5.627077 39 H 13.963052 12.181274 11.888679 5.843228 3.487547 40 H 12.527348 11.279536 10.552016 4.848000 3.489235 41 H 10.105107 8.806824 8.111052 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151258 2.777278 2.083056 5.069453 12.363614 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728998 4.147451 2.693470 1.564603 0.000000 16 C 5.128746 5.061706 3.899323 2.590035 1.480202 17 C 5.859852 5.751940 4.987317 3.820589 2.451459 18 C 6.429690 5.890158 5.302981 4.367072 2.817369 19 C 5.896779 4.974750 4.499926 3.878084 2.432918 20 C 4.954906 3.927220 3.173986 2.670632 1.470328 21 C 5.504807 4.803842 2.594546 1.468690 1.579008 22 C 6.625060 6.179172 3.870354 2.617946 2.687741 23 C 8.502062 8.398434 6.064357 4.790259 4.901979 24 C 8.810225 8.384719 6.022282 4.833920 4.744000 25 C 10.213155 9.657222 7.297460 6.185318 5.977505 26 C 11.293661 10.883732 8.494779 7.339731 7.187780 27 C 12.586670 12.074061 9.691816 8.585296 8.361787 28 C 12.905840 12.177936 9.853836 8.844153 8.514010 29 C 11.980778 11.102966 8.849889 7.920186 7.527309 30 C 10.616614 9.799975 7.524116 6.552370 6.201298 31 C 14.302705 13.513425 11.209891 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893999 5.510621 33 H 3.150224 1.079874 2.880671 4.053928 4.431101 34 H 5.197129 5.480931 4.174465 2.767138 2.219658 35 H 7.490151 6.939143 6.342649 5.371268 3.809837 36 H 5.979200 4.909074 2.751988 2.176829 2.208760 37 H 9.266448 9.315647 7.002664 5.729706 5.880974 38 H 11.218085 11.004242 8.614107 7.404879 7.356866 39 H 13.434295 13.015127 10.615801 9.482714 9.295015 40 H 12.411971 11.377159 9.218701 8.392537 7.928397 41 H 9.945472 8.984400 6.793451 5.917832 5.503893 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652117 2.647956 22 C 3.120761 4.175541 4.701416 4.624033 3.882096 23 C 4.785559 5.663643 6.406491 6.685826 6.159128 24 C 4.868163 5.629280 6.071515 6.229793 5.779767 25 C 6.116039 6.703821 6.959550 7.137220 6.835644 26 C 7.166899 7.728072 8.093861 8.394726 8.127361 27 C 8.372608 8.832729 9.065620 9.361666 9.184366 28 C 8.669427 9.043879 9.054452 9.244649 9.139903 29 C 7.830774 8.192860 8.061816 8.124732 8.018838 30 C 6.527852 6.990459 6.956091 6.995223 6.788733 31 C 10.029752 10.332842 10.260020 10.452307 10.416203 32 H 5.678994 6.343385 7.039259 6.656104 5.813241 33 H 5.513173 6.108111 5.996192 4.905784 3.913862 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478787 4.393326 4.393466 3.716288 2.719982 37 H 5.619810 6.447354 7.277648 7.658509 7.171683 38 H 7.203165 7.825908 8.373757 8.753961 8.435824 39 H 9.221476 9.674572 9.978294 10.340725 10.172214 40 H 8.333625 8.617201 8.309249 8.278401 8.238858 41 H 5.998325 6.449435 6.271944 6.162940 5.940961 42 H 4.301861 5.233563 5.253073 4.242993 2.943948 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344901 9.049778 9.480734 10.914475 33 H 5.013459 6.460471 8.788294 8.611402 9.788186 34 H 2.957257 3.082341 4.330640 4.711492 6.048842 35 H 4.911958 5.352007 6.820726 6.401348 7.109053 36 H 1.084771 2.124515 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477270 6.206924 7.349716 43 H 3.055403 4.069634 6.033438 6.079952 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647950 12.780761 11.405862 33 H 11.075548 12.195845 12.177296 11.026023 9.778395 34 H 6.957532 8.235194 8.702316 8.003051 6.681383 35 H 8.179894 9.038499 8.958993 7.997425 7.017659 36 H 6.266687 7.325070 7.300058 6.200675 4.911990 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736911 9.744166 8.637499 7.372431 43 H 8.475221 9.679310 9.902797 8.966622 7.654532 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093416 5.613460 6.080085 0.000000 35 H 10.079095 8.068081 6.990104 4.187499 0.000000 36 H 8.614025 6.907121 4.888417 3.966267 5.163312 37 H 6.629584 9.734656 9.760876 5.038968 7.636615 38 H 4.579475 11.774133 11.296487 6.834134 8.511957 39 H 2.673054 14.055446 13.177921 9.004489 9.926948 40 H 2.673625 13.260593 11.199740 8.624882 8.188821 41 H 4.594424 10.786820 8.888484 6.298101 6.382725 42 H 11.046238 5.198020 2.576386 4.787132 6.238434 43 H 11.257241 4.795942 3.547661 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630421 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093065 4.788843 4.289260 4.949275 2.476241 42 H 2.497860 7.479695 8.880041 10.713777 8.883992 43 H 3.190405 6.906004 8.539525 10.563595 9.380921 41 42 43 41 H 0.000000 42 H 6.534146 0.000000 43 H 6.999170 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134306344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000060 -0.000047 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2432 2015. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001082 0.000000147 -0.000000492 2 9 0.000000667 0.000002018 -0.000000405 3 9 0.000001408 -0.000000200 0.000000602 4 8 -0.000000517 -0.000000166 0.000000016 5 1 -0.000000537 -0.000000025 -0.000000289 6 7 0.000000759 -0.000000388 0.000000477 7 7 0.000000025 -0.000000279 0.000000065 8 7 0.000000256 -0.000000601 0.000000377 9 7 -0.000000251 -0.000000179 0.000000011 10 7 -0.000000472 -0.000000362 -0.000000233 11 6 0.000000230 -0.000000118 0.000000114 12 6 0.000000910 -0.000000708 0.000000491 13 6 0.000000263 -0.000000863 0.000000327 14 6 0.000000032 -0.000000111 0.000000094 15 6 0.000000404 0.000000162 0.000000032 16 6 0.000000380 0.000000863 -0.000000203 17 6 0.000000640 0.000001424 -0.000000205 18 6 0.000001351 0.000001189 0.000000074 19 6 0.000001614 0.000000796 0.000000358 20 6 0.000001103 0.000000239 0.000000406 21 6 0.000000150 -0.000000362 0.000000190 22 6 -0.000000410 -0.000000143 -0.000000100 23 6 -0.000001244 0.000000143 -0.000000524 24 6 -0.000000698 -0.000000061 -0.000000276 25 6 -0.000000687 -0.000000118 -0.000000243 26 6 -0.000001156 0.000000061 -0.000000417 27 6 -0.000001086 0.000000082 -0.000000434 28 6 -0.000000613 -0.000000166 -0.000000102 29 6 -0.000000171 -0.000000442 0.000000125 30 6 -0.000000165 -0.000000248 0.000000062 31 6 -0.000000464 -0.000000261 -0.000000091 32 1 0.000000027 0.000000078 -0.000000021 33 1 0.000001221 -0.000000879 0.000000760 34 1 -0.000000173 0.000000973 -0.000000377 35 1 0.000001584 0.000001619 0.000000083 36 1 0.000000407 -0.000000588 0.000000351 37 1 -0.000001636 0.000000300 -0.000000718 38 1 -0.000001548 0.000000167 -0.000000679 39 1 -0.000001478 0.000000107 -0.000000610 40 1 0.000000316 -0.000000499 0.000000289 41 1 0.000000231 -0.000000410 0.000000209 42 1 0.000000598 -0.000001006 0.000000571 43 1 -0.000000189 -0.000001186 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000028 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 26 116 DE= 0.00D+00 DEPred=-5.58D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00047 0.00121 0.00248 0.00320 0.00706 Eigenvalues --- 0.01194 0.01413 0.01561 0.01604 0.01792 Eigenvalues --- 0.01834 0.01890 0.01976 0.02009 0.02104 Eigenvalues --- 0.02120 0.02140 0.02173 0.02184 0.02211 Eigenvalues --- 0.02224 0.02235 0.02254 0.02336 0.02405 Eigenvalues --- 0.02447 0.02511 0.02557 0.02600 0.02702 Eigenvalues --- 0.02862 0.03867 0.04319 0.05285 0.05678 Eigenvalues --- 0.05735 0.05949 0.06626 0.06808 0.07597 Eigenvalues --- 0.08084 0.08531 0.09238 0.10328 0.12469 Eigenvalues --- 0.12986 0.14137 0.15522 0.15808 0.15881 Eigenvalues --- 0.15966 0.15998 0.16001 0.16020 0.16098 Eigenvalues --- 0.16432 0.17497 0.18912 0.20520 0.21212 Eigenvalues --- 0.21996 0.22376 0.22842 0.22915 0.23980 Eigenvalues --- 0.24114 0.24295 0.24365 0.24712 0.24995 Eigenvalues --- 0.25356 0.25870 0.26199 0.26867 0.28451 Eigenvalues --- 0.29149 0.29884 0.30696 0.31902 0.32284 Eigenvalues --- 0.33193 0.34297 0.34446 0.34971 0.35059 Eigenvalues --- 0.35238 0.35319 0.35384 0.35425 0.35474 Eigenvalues --- 0.35525 0.35636 0.35735 0.35800 0.35958 Eigenvalues --- 0.36008 0.36237 0.36972 0.40468 0.42430 Eigenvalues --- 0.42762 0.43524 0.44769 0.46051 0.46326 Eigenvalues --- 0.46911 0.47844 0.48442 0.48988 0.49591 Eigenvalues --- 0.51401 0.51656 0.51898 0.53034 0.53776 Eigenvalues --- 0.54330 0.56363 0.57297 0.58947 0.60715 Eigenvalues --- 0.64963 0.68348 1.36309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.04501672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.60734 0.17561 0.21705 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 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0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.285948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714823 5.283730 7.309060 2 9 0 -1.130377 7.886298 3.768921 3 9 0 3.826253 9.716513 3.933257 4 8 0 3.137650 5.680851 4.877205 5 1 0 3.380826 5.430047 3.960015 6 7 0 5.335961 7.391611 0.973726 7 7 0 4.510259 5.992802 2.527549 8 7 0 5.002905 7.110392 3.114387 9 7 0 2.012574 7.549085 8.470225 10 7 0 -0.431800 9.366585 15.445797 11 6 0 4.730250 6.212085 1.245473 12 6 0 5.485301 7.930080 2.170498 13 6 0 4.930810 7.266227 4.557776 14 6 0 3.525322 6.992677 5.056352 15 6 0 2.377718 8.046680 4.914703 16 6 0 1.039998 7.523719 4.556912 17 6 0 0.084622 8.353347 4.103953 18 6 0 0.277533 9.784780 4.203508 19 6 0 1.553412 10.216483 4.185616 20 6 0 2.587012 9.398805 4.376354 21 6 0 3.030342 7.621059 6.288091 22 6 0 2.280739 6.932601 7.358752 23 6 0 1.075175 5.487428 8.887486 24 6 0 1.326176 6.745625 9.353968 25 6 0 0.940859 7.293137 10.667807 26 6 0 0.253371 6.519226 11.609352 27 6 0 -0.101836 7.047234 12.837614 28 6 0 0.228719 8.370368 13.146680 29 6 0 0.915502 9.153472 12.215203 30 6 0 1.265660 8.614952 10.988949 31 6 0 -0.136858 8.921813 14.418779 32 1 0 4.443841 5.496622 0.488052 33 1 0 5.924464 8.890475 2.396124 34 1 0 0.834945 6.468735 4.676336 35 1 0 -0.580588 10.403733 4.459089 36 1 0 3.635161 8.426718 6.690380 37 1 0 0.561151 4.674037 9.376899 38 1 0 -0.009946 5.491693 11.387318 39 1 0 -0.634216 6.439760 13.560137 40 1 0 1.171481 10.178991 12.455104 41 1 0 1.797499 9.215129 10.261742 42 1 0 5.269815 8.266261 4.808500 43 1 0 5.592494 6.534131 5.027350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234607 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743405 5.140101 4.309630 0.981466 0.000000 6 N 7.595542 7.061965 4.055023 4.795458 4.072861 7 N 5.583914 6.078085 4.038552 2.739024 1.908997 8 N 5.634134 6.216719 2.974378 2.937736 2.483905 9 N 2.562965 5.665167 5.345209 4.203080 5.167633 10 N 9.353297 11.791042 12.279741 11.748222 12.726179 11 C 6.835330 6.596797 4.508038 4.001008 3.130697 12 C 6.901050 6.806179 3.008505 4.230457 3.725768 13 C 4.673589 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715679 3.693951 2.418642 2.485166 2.960477 16 C 3.612099 2.337290 3.600071 2.810496 3.196752 17 C 4.727876 1.344100 3.985871 4.130512 4.408102 18 C 5.654176 2.403188 3.559650 5.047412 5.352889 19 C 5.840720 3.578564 2.340826 4.853871 5.128382 20 C 5.127896 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043029 4.676836 2.908478 3.875470 23 C 1.715246 6.067845 7.070925 4.513709 5.440523 24 C 2.543586 6.207136 6.667883 4.945360 5.920056 25 C 3.989726 7.227481 7.717021 6.399720 7.376925 26 C 4.706889 8.078119 9.050445 7.371821 8.335446 27 C 6.080715 9.165321 10.091704 8.702262 9.672435 28 C 6.768577 9.488089 9.982060 9.169492 10.147713 29 C 6.299528 8.782427 8.796596 8.416843 9.385619 30 C 4.984011 7.642037 7.586360 7.033257 8.001466 31 C 8.198321 10.746109 11.237614 10.595653 11.573776 32 H 7.349764 6.895401 5.482549 4.583094 3.631661 33 H 7.407201 7.256978 2.729030 4.921766 4.570602 34 H 3.018221 2.587543 4.477517 2.442039 2.841390 35 H 6.293304 2.667598 4.490994 6.025423 6.378043 36 H 3.734814 5.615811 3.049887 3.327898 4.061972 37 H 2.445127 6.680517 8.106831 5.281976 6.153435 38 H 4.432862 8.064085 9.387681 7.233582 8.164923 39 H 6.777193 9.909922 11.104491 9.497169 10.454781 40 H 7.123241 9.273875 8.937761 9.029043 9.979990 41 H 4.917423 7.245341 6.664604 6.578781 7.519676 42 H 5.271268 6.495195 2.225567 3.351894 3.511740 43 H 4.669694 6.972016 3.800553 2.603246 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149759 0.000000 10 N 15.703770 14.236835 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889107 12.317390 14 C 4.483903 2.892178 2.443018 3.775252 11.368149 15 C 4.971077 3.803242 3.318038 3.608694 10.979047 16 C 5.595709 4.301713 4.237493 4.032439 11.141371 17 C 6.188684 5.257707 5.168528 4.840265 11.398717 18 C 6.461148 5.924855 5.537840 5.119920 11.272405 19 C 5.709975 5.415867 4.763857 5.067911 11.465386 20 C 4.812839 4.326409 3.558923 4.528932 11.473745 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245965 7.168664 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983055 8.578331 2.458343 5.386331 26 C 11.819912 10.043772 9.750486 3.742930 4.826512 27 C 13.055269 11.343751 10.981963 4.878183 3.505835 28 C 13.237170 11.694030 11.181560 5.072068 2.591268 29 C 12.207186 10.805681 10.183609 4.219299 3.506762 30 C 10.879733 9.433895 8.845305 2.835123 4.828024 31 C 14.596668 13.098708 12.549410 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348259 14.523179 34 H 5.900861 4.283892 4.497032 4.116742 11.224236 35 H 7.498412 7.007416 6.620401 5.564416 11.036556 36 H 6.053453 4.900909 4.048600 2.563372 9.699528 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958859 9.807663 4.102789 5.627077 39 H 13.963050 12.181272 11.888674 5.843227 3.487547 40 H 12.527346 11.279537 10.552019 4.848000 3.489234 41 H 10.105105 8.806826 8.111056 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119043 43 H 4.151258 2.777278 2.083056 5.069453 12.363614 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128739 5.061701 3.899323 2.590035 1.480201 17 C 5.859843 5.751934 4.987316 3.820589 2.451459 18 C 6.429681 5.890152 5.302981 4.367072 2.817369 19 C 5.896773 4.974746 4.499926 3.878084 2.432919 20 C 4.954903 3.927217 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790260 4.901979 24 C 8.810225 8.384718 6.022281 4.833920 4.744003 25 C 10.213154 9.657221 7.297460 6.185318 5.977508 26 C 11.293660 10.883730 8.494774 7.339730 7.187788 27 C 12.586669 12.074058 9.691811 8.585295 8.361794 28 C 12.905839 12.177934 9.853835 8.844152 8.514013 29 C 11.980777 11.102966 8.849892 7.920186 7.527308 30 C 10.616613 9.799974 7.524120 6.552370 6.201296 31 C 14.302704 13.513423 11.209890 10.236610 9.869976 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431099 34 H 5.197122 5.480927 4.174465 2.767139 2.219657 35 H 7.490142 6.939137 6.342649 5.371268 3.809837 36 H 5.979199 4.909073 2.751990 2.176829 2.208760 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218085 11.004238 8.614099 7.404877 7.356878 39 H 13.434295 13.015123 10.615794 9.482713 9.295024 40 H 12.411970 11.377160 9.218706 8.392538 7.928392 41 H 9.945471 8.984401 6.793459 5.917833 5.503885 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074940 3.652117 2.647955 22 C 3.120763 4.175544 4.701418 4.624033 3.882095 23 C 4.785560 5.663644 6.406491 6.685825 6.159126 24 C 4.868169 5.629288 6.071521 6.229796 5.779768 25 C 6.116047 6.703832 6.959559 7.137225 6.835645 26 C 7.166917 7.728097 8.093884 8.394741 8.127368 27 C 8.372624 8.832753 9.065642 9.361680 9.184373 28 C 8.669435 9.043891 9.054462 9.244654 9.139904 29 C 7.830773 8.192858 8.061812 8.124727 8.018833 30 C 6.527849 6.990455 6.956084 6.995216 6.788727 31 C 10.029760 10.332853 10.260030 10.452312 10.416204 32 H 5.678987 6.343375 7.039250 6.656099 5.813238 33 H 5.513169 6.108105 5.996186 4.905780 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393465 3.716286 2.719979 37 H 5.619810 6.447353 7.277645 7.658507 7.171681 38 H 7.203191 7.825945 8.373791 8.753985 8.435836 39 H 9.221498 9.674604 9.978325 10.340745 10.172224 40 H 8.333618 8.617189 8.309235 8.278388 8.238848 41 H 5.998312 6.449416 6.271921 6.162921 5.940947 42 H 4.301862 5.233565 5.253075 4.242995 2.943950 43 H 4.682501 5.873574 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013459 6.460470 8.788294 8.611401 9.788184 34 H 2.957258 3.082345 4.330642 4.711499 6.048850 35 H 4.911960 5.352009 6.820726 6.401355 7.109064 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206924 7.349715 43 H 3.055406 4.069635 6.033441 6.079952 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647950 12.780759 11.405861 33 H 11.075545 12.195841 12.177293 11.026023 9.778395 34 H 6.957550 8.235210 8.702324 8.003051 6.681381 35 H 8.179924 9.038527 8.959006 7.997421 7.017653 36 H 6.266683 7.325067 7.300057 6.200676 4.911992 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736906 9.744164 8.637501 7.372435 43 H 8.475212 9.679302 9.902796 8.966629 7.654539 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093424 5.613453 6.080081 0.000000 35 H 10.079108 8.068070 6.990098 4.187498 0.000000 36 H 8.614024 6.907120 4.888416 3.966268 5.163312 37 H 6.629583 9.734657 9.760876 5.038969 7.636613 38 H 4.579474 11.774135 11.296482 6.834160 8.512000 39 H 2.673054 14.055447 13.177916 9.004510 9.926986 40 H 2.673625 13.260590 11.199741 8.624876 8.188804 41 H 4.594424 10.786818 8.888486 6.298091 6.382700 42 H 11.046236 5.198020 2.576386 4.787133 6.238437 43 H 11.257240 4.795942 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509395 6.336590 4.950424 4.296916 0.000000 41 H 4.093069 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880031 10.713769 8.883998 43 H 3.190409 6.906008 8.539509 10.563583 9.380932 41 42 43 41 H 0.000000 42 H 6.534154 0.000000 43 H 6.999185 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134810183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000022 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2113 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2797 1244. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001083 0.000000053 -0.000000417 2 9 0.000000744 0.000002037 -0.000000390 3 9 0.000001214 -0.000000280 0.000000646 4 8 -0.000000485 -0.000000090 -0.000000218 5 1 -0.000000536 -0.000000043 -0.000000187 6 7 0.000000814 -0.000000340 0.000000311 7 7 0.000000031 -0.000000146 0.000000081 8 7 0.000000284 -0.000000713 0.000000363 9 7 -0.000000291 -0.000000131 0.000000029 10 7 -0.000000493 -0.000000303 -0.000000079 11 6 0.000000181 -0.000000242 0.000000246 12 6 0.000000837 -0.000000692 0.000000620 13 6 0.000000213 -0.000000769 0.000000273 14 6 -0.000000050 -0.000000372 0.000000149 15 6 0.000000696 0.000000432 0.000000181 16 6 0.000000264 0.000000905 -0.000000205 17 6 0.000000476 0.000001255 -0.000000244 18 6 0.000001431 0.000001384 0.000000065 19 6 0.000001627 0.000000646 0.000000393 20 6 0.000001251 0.000000296 0.000000273 21 6 0.000000200 -0.000000221 0.000000055 22 6 -0.000000413 -0.000000166 -0.000000100 23 6 -0.000001169 0.000000194 -0.000000559 24 6 -0.000000770 -0.000000117 -0.000000253 25 6 -0.000000679 -0.000000089 -0.000000238 26 6 -0.000001145 0.000000059 -0.000000515 27 6 -0.000001136 -0.000000016 -0.000000402 28 6 -0.000000592 -0.000000212 -0.000000142 29 6 -0.000000084 -0.000000311 0.000000083 30 6 -0.000000151 -0.000000360 0.000000021 31 6 -0.000000508 -0.000000254 -0.000000096 32 1 0.000000026 0.000000072 -0.000000041 33 1 0.000001244 -0.000000857 0.000000789 34 1 -0.000000179 0.000000887 -0.000000386 35 1 0.000001568 0.000001609 0.000000086 36 1 0.000000394 -0.000000620 0.000000395 37 1 -0.000001618 0.000000314 -0.000000733 38 1 -0.000001588 0.000000209 -0.000000679 39 1 -0.000001507 0.000000122 -0.000000612 40 1 0.000000335 -0.000000516 0.000000310 41 1 0.000000248 -0.000000415 0.000000222 42 1 0.000000581 -0.000001014 0.000000575 43 1 -0.000000181 -0.000001186 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000036 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 26 117 DE= -3.64D-11 DEPred=-6.29D-12 R= 5.79D+00 Trust test= 5.79D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00143 0.00246 0.00355 0.00800 Eigenvalues --- 0.01177 0.01402 0.01558 0.01634 0.01811 Eigenvalues --- 0.01839 0.01901 0.01977 0.02024 0.02115 Eigenvalues --- 0.02120 0.02148 0.02174 0.02186 0.02211 Eigenvalues --- 0.02224 0.02235 0.02256 0.02340 0.02411 Eigenvalues --- 0.02450 0.02518 0.02560 0.02601 0.02712 Eigenvalues --- 0.02886 0.03869 0.04147 0.05297 0.05678 Eigenvalues --- 0.05721 0.05951 0.06618 0.06806 0.07597 Eigenvalues --- 0.08124 0.08512 0.09243 0.10339 0.12284 Eigenvalues --- 0.12913 0.14253 0.15403 0.15796 0.15869 Eigenvalues --- 0.15967 0.15998 0.16001 0.16020 0.16091 Eigenvalues --- 0.16395 0.17526 0.18856 0.20552 0.21226 Eigenvalues --- 0.21935 0.22273 0.22824 0.22913 0.23950 Eigenvalues --- 0.24114 0.24242 0.24348 0.24703 0.24995 Eigenvalues --- 0.25350 0.25878 0.26125 0.26683 0.28349 Eigenvalues --- 0.29093 0.29903 0.30500 0.31885 0.32332 Eigenvalues --- 0.33181 0.34295 0.34423 0.34971 0.35086 Eigenvalues --- 0.35212 0.35322 0.35387 0.35415 0.35474 Eigenvalues --- 0.35525 0.35634 0.35745 0.35802 0.35922 Eigenvalues --- 0.36010 0.36239 0.36975 0.40464 0.42232 Eigenvalues --- 0.42763 0.42862 0.44776 0.46046 0.46329 Eigenvalues --- 0.46908 0.47723 0.48368 0.48645 0.49648 Eigenvalues --- 0.51321 0.51685 0.51854 0.53040 0.53669 Eigenvalues --- 0.54393 0.56396 0.57051 0.58935 0.60648 Eigenvalues --- 0.64957 0.68349 1.36442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.97346001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39024 0.60976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 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-0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.671422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714833 5.283727 7.309064 2 9 0 -1.130380 7.886291 3.768931 3 9 0 3.826248 9.716513 3.933252 4 8 0 3.137654 5.680851 4.877205 5 1 0 3.380829 5.430048 3.960014 6 7 0 5.335959 7.391612 0.973724 7 7 0 4.510261 5.992803 2.527548 8 7 0 5.002904 7.110395 3.114385 9 7 0 2.012575 7.549085 8.470224 10 7 0 -0.431805 9.366587 15.445793 11 6 0 4.730250 6.212086 1.245472 12 6 0 5.485299 7.930082 2.170495 13 6 0 4.930810 7.266231 4.557773 14 6 0 3.525324 6.992678 5.056351 15 6 0 2.377718 8.046679 4.914704 16 6 0 1.039998 7.523716 4.556916 17 6 0 0.084619 8.353342 4.103960 18 6 0 0.277528 9.784776 4.203514 19 6 0 1.553406 10.216480 4.185618 20 6 0 2.587008 9.398804 4.376353 21 6 0 3.030345 7.621059 6.288091 22 6 0 2.280743 6.932600 7.358753 23 6 0 1.075184 5.487425 8.887489 24 6 0 1.326179 6.745624 9.353968 25 6 0 0.940860 7.293137 10.667806 26 6 0 0.253355 6.519233 11.609344 27 6 0 -0.101854 7.047241 12.837605 28 6 0 0.228716 8.370369 13.146678 29 6 0 0.915516 9.153468 12.215208 30 6 0 1.265676 8.614947 10.988955 31 6 0 -0.136862 8.921815 14.418777 32 1 0 4.443842 5.496621 0.488051 33 1 0 5.924460 8.890478 2.396120 34 1 0 0.834947 6.468731 4.676340 35 1 0 -0.580593 10.403727 4.459098 36 1 0 3.635163 8.426719 6.690380 37 1 0 0.561164 4.674033 9.376904 38 1 0 -0.009976 5.491704 11.387304 39 1 0 -0.634247 6.439772 13.560123 40 1 0 1.171507 10.178982 12.455114 41 1 0 1.797527 9.215119 10.261753 42 1 0 5.269813 8.266266 4.808496 43 1 0 5.592497 6.534137 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743406 5.140103 4.309629 0.981466 0.000000 6 N 7.595542 7.061971 4.055021 4.795458 4.072861 7 N 5.583914 6.078088 4.038551 2.739024 1.908996 8 N 5.634133 6.216721 2.974377 2.937736 2.483905 9 N 2.562965 5.665160 5.345211 4.203081 5.167633 10 N 9.353297 11.791031 12.279743 11.748223 12.726179 11 C 6.835330 6.596802 4.508036 4.001007 3.130696 12 C 6.901051 6.806183 3.008504 4.230456 3.725768 13 C 4.673588 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715680 3.693951 2.418643 2.485166 2.960477 16 C 3.612100 2.337290 3.600070 2.810497 3.196753 17 C 4.727877 1.344100 3.985870 4.130513 4.408103 18 C 5.654178 2.403189 3.559650 5.047413 5.352890 19 C 5.840721 3.578564 2.340826 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251102 2.401358 3.216102 22 C 1.743991 5.043026 4.676838 2.908479 3.875471 23 C 1.715246 6.067842 7.070927 4.513709 5.440524 24 C 2.543586 6.207129 6.667885 4.945360 5.920056 25 C 3.989726 7.227472 7.717023 6.399721 7.376925 26 C 4.706889 8.078097 9.050446 7.371822 8.335447 27 C 6.080715 9.165300 10.091705 8.702264 9.672436 28 C 6.768577 9.488077 9.982062 9.169493 10.147714 29 C 6.299528 8.782427 8.796600 8.416843 9.385619 30 C 4.984011 7.642040 7.586364 7.033257 8.001466 31 C 8.198321 10.746097 11.237616 10.595654 11.573776 32 H 7.349764 6.895408 5.482547 4.583093 3.631660 33 H 7.407201 7.256981 2.729030 4.921766 4.570602 34 H 3.018223 2.587543 4.477516 2.442040 2.841391 35 H 6.293305 2.667598 4.490993 6.025424 6.378044 36 H 3.734813 5.615811 3.049892 3.327898 4.061972 37 H 2.445127 6.680516 8.106833 5.281976 6.153435 38 H 4.432862 8.064054 9.387680 7.233584 8.164925 39 H 6.777194 9.909894 11.104490 9.497171 10.454782 40 H 7.123241 9.273883 8.937766 9.029043 9.979990 41 H 4.917423 7.245354 6.664610 6.578780 7.519675 42 H 5.271267 6.495194 2.225567 3.351894 3.511740 43 H 4.669693 6.972017 3.800553 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631429 6.149759 0.000000 10 N 15.703771 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889108 12.317391 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971079 3.803243 3.318039 3.608692 10.979045 16 C 5.595712 4.301715 4.237494 4.032435 11.141366 17 C 6.188689 5.257710 5.168530 4.840259 11.398708 18 C 6.461153 5.924858 5.537842 5.119914 11.272395 19 C 5.709978 5.415868 4.763858 5.067907 11.465380 20 C 4.812841 4.326409 3.558923 4.528931 11.473743 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458342 5.386331 26 C 11.819913 10.043774 9.750489 3.742930 4.826511 27 C 13.055270 11.343752 10.981965 4.878183 3.505835 28 C 13.237171 11.694030 11.181561 5.072068 2.591268 29 C 12.207187 10.805681 10.183608 4.219299 3.506762 30 C 10.879734 9.433895 8.845304 2.835123 4.828024 31 C 14.596669 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348260 14.523180 34 H 5.900863 4.283893 4.497033 4.116738 11.224231 35 H 7.498417 7.007419 6.620403 5.564408 11.036543 36 H 6.053454 4.900909 4.048600 2.563373 9.699528 37 H 10.039788 8.015497 8.055065 3.345832 7.735469 38 H 11.858808 9.958861 9.807667 4.102790 5.627077 39 H 13.963051 12.181274 11.888678 5.843227 3.487547 40 H 12.527347 11.279536 10.552017 4.848000 3.489235 41 H 10.105106 8.806825 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119044 43 H 4.151258 2.777278 2.083056 5.069454 12.363616 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728996 4.147450 2.693470 1.564603 0.000000 16 C 5.128742 5.061703 3.899323 2.590035 1.480202 17 C 5.859848 5.751937 4.987317 3.820590 2.451459 18 C 6.429686 5.890155 5.302981 4.367072 2.817369 19 C 5.896776 4.974748 4.499926 3.878084 2.432918 20 C 4.954904 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384719 6.022282 4.833920 4.744001 25 C 10.213155 9.657222 7.297461 6.185318 5.977506 26 C 11.293661 10.883732 8.494778 7.339731 7.187783 27 C 12.586670 12.074060 9.691815 8.585296 8.361789 28 C 12.905839 12.177935 9.853836 8.844153 8.514011 29 C 11.980777 11.102966 8.849890 7.920185 7.527309 30 C 10.616613 9.799974 7.524117 6.552370 6.201298 31 C 14.302705 13.513424 11.209891 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197125 5.480929 4.174465 2.767139 2.219658 35 H 7.490147 6.939140 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751989 2.176829 2.208760 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004241 8.614105 7.404879 7.356870 39 H 13.434295 13.015126 10.615799 9.482714 9.295018 40 H 12.411970 11.377159 9.218703 8.392537 7.928395 41 H 9.945471 8.984400 6.793454 5.917832 5.503890 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652116 2.647955 22 C 3.120762 4.175541 4.701416 4.624032 3.882095 23 C 4.785559 5.663642 6.406489 6.685824 6.159126 24 C 4.868166 5.629282 6.071515 6.229793 5.779767 25 C 6.116042 6.703825 6.959551 7.137220 6.835643 26 C 7.166906 7.728080 8.093867 8.394729 8.127363 27 C 8.372614 8.832736 9.065625 9.361669 9.184368 28 C 8.669429 9.043882 9.054453 9.244648 9.139902 29 C 7.830774 8.192859 8.061813 8.124728 8.018835 30 C 6.527851 6.990457 6.956087 6.995219 6.788730 31 C 10.029754 10.332844 10.260020 10.452306 10.416202 32 H 5.678990 6.343380 7.039254 6.656102 5.813240 33 H 5.513170 6.108108 5.996189 4.905782 3.913861 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619810 6.447352 7.277645 7.658506 7.171682 38 H 7.203174 7.825920 8.373767 8.753968 8.435828 39 H 9.221484 9.674582 9.978303 10.340730 10.172216 40 H 8.333623 8.617196 8.309242 8.278395 8.238853 41 H 5.998321 6.449428 6.271935 6.162932 5.940955 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013459 6.460471 8.788294 8.611402 9.788185 34 H 2.957258 3.082343 4.330641 4.711495 6.048846 35 H 4.911958 5.352006 6.820723 6.401348 7.109054 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477272 6.206924 7.349716 43 H 3.055405 4.069636 6.033441 6.079954 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647950 12.780760 11.405861 33 H 11.075547 12.195843 12.177294 11.026022 9.778395 34 H 6.957539 8.235200 8.702320 8.003051 6.681383 35 H 8.179902 9.038505 8.958994 7.997421 7.017655 36 H 6.266685 7.325069 7.300057 6.200675 4.911990 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629514 9.736910 9.744165 8.637500 7.372432 43 H 8.475219 9.679309 9.902798 8.966626 7.654535 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093419 5.613456 6.080083 0.000000 35 H 10.079096 8.068076 6.990101 4.187498 0.000000 36 H 8.614024 6.907121 4.888417 3.966268 5.163311 37 H 6.629583 9.734657 9.760876 5.038968 7.636611 38 H 4.579474 11.774134 11.296486 6.834144 8.511970 39 H 2.673054 14.055447 13.177919 9.004497 9.926957 40 H 2.673625 13.260591 11.199740 8.624881 8.188812 41 H 4.594424 10.786818 8.888484 6.298098 6.382715 42 H 11.046237 5.198020 2.576386 4.787132 6.238434 43 H 11.257242 4.795942 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328817 4.695334 2.451466 0.000000 40 H 6.509392 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479697 8.880038 10.713775 8.883994 43 H 3.190407 6.906008 8.539521 10.563593 9.380925 41 42 43 41 H 0.000000 42 H 6.534148 0.000000 43 H 6.999175 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135252747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000015 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3250 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3329 3222. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001070 0.000000188 -0.000000478 2 9 0.000000567 0.000001971 -0.000000456 3 9 0.000001373 -0.000000225 0.000000617 4 8 -0.000000552 -0.000000082 -0.000000158 5 1 -0.000000508 -0.000000041 -0.000000201 6 7 0.000000764 -0.000000417 0.000000498 7 7 -0.000000083 -0.000000350 0.000000086 8 7 0.000000374 -0.000000592 0.000000350 9 7 -0.000000179 -0.000000217 -0.000000064 10 7 -0.000000482 -0.000000290 -0.000000047 11 6 0.000000263 -0.000000107 0.000000085 12 6 0.000000857 -0.000000635 0.000000485 13 6 0.000000203 -0.000000815 0.000000382 14 6 0.000000014 -0.000000263 0.000000129 15 6 0.000000433 0.000000241 0.000000063 16 6 0.000000344 0.000000879 -0.000000160 17 6 0.000000805 0.000001399 -0.000000148 18 6 0.000001340 0.000001246 0.000000080 19 6 0.000001555 0.000000751 0.000000358 20 6 0.000001185 0.000000204 0.000000392 21 6 0.000000097 -0.000000268 0.000000158 22 6 -0.000000349 -0.000000139 -0.000000107 23 6 -0.000001242 0.000000109 -0.000000514 24 6 -0.000000735 -0.000000036 -0.000000266 25 6 -0.000000689 -0.000000098 -0.000000233 26 6 -0.000001159 0.000000017 -0.000000396 27 6 -0.000001047 0.000000034 -0.000000407 28 6 -0.000000583 -0.000000179 -0.000000110 29 6 -0.000000171 -0.000000391 0.000000100 30 6 -0.000000178 -0.000000223 0.000000049 31 6 -0.000000495 -0.000000316 -0.000000247 32 1 0.000000029 0.000000091 -0.000000003 33 1 0.000001236 -0.000000900 0.000000767 34 1 -0.000000161 0.000000989 -0.000000388 35 1 0.000001590 0.000001629 0.000000062 36 1 0.000000392 -0.000000615 0.000000352 37 1 -0.000001655 0.000000278 -0.000000720 38 1 -0.000001537 0.000000174 -0.000000663 39 1 -0.000001442 0.000000083 -0.000000602 40 1 0.000000287 -0.000000493 0.000000263 41 1 0.000000181 -0.000000394 0.000000203 42 1 0.000000618 -0.000001011 0.000000570 43 1 -0.000000189 -0.000001189 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 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 24 26 118 DE= -5.91D-12 DEPred=-7.67D-12 R= 7.71D-01 Trust test= 7.71D-01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00078 0.00250 0.00325 0.00763 Eigenvalues --- 0.01197 0.01453 0.01569 0.01612 0.01811 Eigenvalues --- 0.01844 0.01897 0.01986 0.02013 0.02108 Eigenvalues --- 0.02121 0.02140 0.02173 0.02183 0.02209 Eigenvalues --- 0.02224 0.02235 0.02253 0.02337 0.02415 Eigenvalues --- 0.02453 0.02507 0.02560 0.02600 0.02700 Eigenvalues --- 0.02862 0.03843 0.04687 0.05259 0.05669 Eigenvalues --- 0.05744 0.05939 0.06652 0.06807 0.07603 Eigenvalues --- 0.08129 0.08525 0.09235 0.10455 0.12661 Eigenvalues --- 0.13084 0.14249 0.15588 0.15836 0.15919 Eigenvalues --- 0.15964 0.16000 0.16003 0.16020 0.16116 Eigenvalues --- 0.16470 0.17548 0.18888 0.20550 0.21217 Eigenvalues --- 0.22034 0.22559 0.22890 0.22937 0.24011 Eigenvalues --- 0.24119 0.24305 0.24454 0.24720 0.24995 Eigenvalues --- 0.25379 0.25865 0.26246 0.27360 0.28519 Eigenvalues --- 0.29155 0.29876 0.31110 0.32026 0.32280 Eigenvalues --- 0.33202 0.34277 0.34442 0.34984 0.35095 Eigenvalues --- 0.35263 0.35327 0.35386 0.35445 0.35476 Eigenvalues --- 0.35525 0.35636 0.35755 0.35797 0.36003 Eigenvalues --- 0.36028 0.36246 0.36964 0.40483 0.42470 Eigenvalues --- 0.42763 0.43992 0.45042 0.46040 0.46395 Eigenvalues --- 0.46912 0.47912 0.48446 0.49483 0.50208 Eigenvalues --- 0.51404 0.51673 0.52114 0.53034 0.54210 Eigenvalues --- 0.54777 0.56409 0.57903 0.58939 0.61099 Eigenvalues --- 0.65008 0.68348 1.34963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.94609199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27485 0.72515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 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-0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-1.398891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714833 5.283727 7.309064 2 9 0 -1.130379 7.886301 3.768933 3 9 0 3.826253 9.716512 3.933254 4 8 0 3.137651 5.680851 4.877204 5 1 0 3.380826 5.430048 3.960013 6 7 0 5.335956 7.391610 0.973723 7 7 0 4.510258 5.992801 2.527547 8 7 0 5.002904 7.110392 3.114384 9 7 0 2.012575 7.549084 8.470225 10 7 0 -0.431811 9.366588 15.445791 11 6 0 4.730246 6.212085 1.245471 12 6 0 5.485298 7.930080 2.170494 13 6 0 4.930811 7.266227 4.557773 14 6 0 3.525324 6.992677 5.056351 15 6 0 2.377720 8.046681 4.914705 16 6 0 1.039999 7.523720 4.556918 17 6 0 0.084621 8.353349 4.103962 18 6 0 0.277534 9.784782 4.203516 19 6 0 1.553413 10.216484 4.185621 20 6 0 2.587013 9.398805 4.376355 21 6 0 3.030347 7.621058 6.288092 22 6 0 2.280744 6.932599 7.358753 23 6 0 1.075183 5.487425 8.887488 24 6 0 1.326180 6.745623 9.353968 25 6 0 0.940860 7.293136 10.667806 26 6 0 0.253368 6.519227 11.609350 27 6 0 -0.101842 7.047236 12.837610 28 6 0 0.228713 8.370369 13.146676 29 6 0 0.915500 9.153473 12.215201 30 6 0 1.265661 8.614951 10.988948 31 6 0 -0.136867 8.921815 14.418775 32 1 0 4.443837 5.496621 0.488050 33 1 0 5.924461 8.890475 2.396120 34 1 0 0.834946 6.468736 4.676341 35 1 0 -0.580586 10.403735 4.459101 36 1 0 3.635167 8.426716 6.690381 37 1 0 0.561162 4.674033 9.376903 38 1 0 -0.009950 5.491694 11.387315 39 1 0 -0.634225 6.439763 13.560132 40 1 0 1.171480 10.178991 12.455103 41 1 0 1.797503 9.215127 10.261742 42 1 0 5.269816 8.266261 4.808496 43 1 0 5.592496 6.534131 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234611 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309629 0.981466 0.000000 6 N 7.595541 7.061969 4.055021 4.795457 4.072860 7 N 5.583913 6.078089 4.038551 2.739024 1.908996 8 N 5.634132 6.216721 2.974376 2.937736 2.483904 9 N 2.562965 5.665158 5.345211 4.203081 5.167633 10 N 9.353297 11.791024 12.279743 11.748223 12.726179 11 C 6.835329 6.596802 4.508036 4.001007 3.130696 12 C 6.901049 6.806182 3.008503 4.230456 3.725767 13 C 4.673587 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960478 16 C 3.612102 2.337290 3.600070 2.810497 3.196753 17 C 4.727880 1.344100 3.985871 4.130513 4.408103 18 C 5.654180 2.403189 3.559650 5.047413 5.352890 19 C 5.840723 3.578564 2.340825 4.853871 5.128383 20 C 5.127899 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043026 4.676838 2.908478 3.875471 23 C 1.715246 6.067843 7.070927 4.513708 5.440523 24 C 2.543586 6.207128 6.667885 4.945360 5.920056 25 C 3.989726 7.227470 7.717023 6.399721 7.376925 26 C 4.706889 8.078105 9.050447 7.371821 8.335446 27 C 6.080715 9.165305 10.091706 8.702263 9.672435 28 C 6.768577 9.488073 9.982062 9.169493 10.147714 29 C 6.299528 8.782413 8.796599 8.416843 9.385619 30 C 4.984011 7.642026 7.586363 7.033257 8.001467 31 C 8.198321 10.746091 11.237616 10.595654 11.573776 32 H 7.349763 6.895408 5.482547 4.583093 3.631660 33 H 7.407200 7.256979 2.729028 4.921766 4.570601 34 H 3.018224 2.587543 4.477516 2.442040 2.841392 35 H 6.293308 2.667598 4.490993 6.025424 6.378044 36 H 3.734813 5.615811 3.049892 3.327898 4.061972 37 H 2.445127 6.680517 8.106833 5.281976 6.153435 38 H 4.432862 8.064072 9.387682 7.233583 8.164924 39 H 6.777194 9.909905 11.104492 9.497170 10.454781 40 H 7.123241 9.273862 8.937764 9.029044 9.979991 41 H 4.917423 7.245332 6.664607 6.578781 7.519676 42 H 5.271266 6.495194 2.225567 3.351894 3.511739 43 H 4.669691 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971078 3.803243 3.318039 3.608691 10.979043 16 C 5.595711 4.301715 4.237494 4.032434 11.141362 17 C 6.188688 5.257711 5.168530 4.840258 11.398703 18 C 6.461151 5.924858 5.537842 5.119913 11.272391 19 C 5.709976 5.415869 4.763858 5.067907 11.465377 20 C 4.812840 4.326410 3.558923 4.528931 11.473742 21 C 5.797500 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043773 9.750488 3.742930 4.826511 27 C 13.055270 11.343751 10.981964 4.878183 3.505835 28 C 13.237171 11.694031 11.181562 5.072068 2.591268 29 C 12.207187 10.805682 10.183610 4.219299 3.506762 30 C 10.879734 9.433896 8.845306 2.835123 4.828024 31 C 14.596669 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348260 14.523181 34 H 5.900862 4.283894 4.497033 4.116736 11.224227 35 H 7.498415 7.007420 6.620403 5.564408 11.036538 36 H 6.053454 4.900909 4.048600 2.563374 9.699530 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858807 9.958859 9.807664 4.102789 5.627077 39 H 13.963050 12.181273 11.888676 5.843227 3.487547 40 H 12.527347 11.279538 10.552020 4.848000 3.489235 41 H 10.105106 8.806827 8.111056 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119047 43 H 4.151258 2.777278 2.083056 5.069455 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147449 2.693470 1.564603 0.000000 16 C 5.128742 5.061702 3.899323 2.590035 1.480202 17 C 5.859848 5.751936 4.987317 3.820590 2.451459 18 C 6.429685 5.890154 5.302981 4.367072 2.817369 19 C 5.896776 4.974747 4.499925 3.878084 2.432918 20 C 4.954904 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502061 8.398433 6.064358 4.790259 4.901979 24 C 8.810225 8.384718 6.022282 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977505 26 C 11.293660 10.883731 8.494776 7.339730 7.187785 27 C 12.586669 12.074059 9.691814 8.585295 8.361791 28 C 12.905839 12.177936 9.853838 8.844153 8.514010 29 C 11.980777 11.102967 8.849894 7.920186 7.527305 30 C 10.616613 9.799976 7.524121 6.552371 6.201293 31 C 14.302705 13.513425 11.209893 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079875 2.880671 4.053927 4.431098 34 H 5.197125 5.480928 4.174465 2.767139 2.219658 35 H 7.490146 6.939139 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880974 38 H 11.218085 11.004239 8.614101 7.404878 7.356875 39 H 13.434295 13.015124 10.615797 9.482713 9.295021 40 H 12.411970 11.377161 9.218708 8.392538 7.928389 41 H 9.945471 8.984402 6.793460 5.917833 5.503883 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652116 2.647955 22 C 3.120761 4.175541 4.701416 4.624032 3.882096 23 C 4.785559 5.663643 6.406490 6.685825 6.159127 24 C 4.868165 5.629282 6.071516 6.229793 5.779767 25 C 6.116041 6.703823 6.959550 7.137220 6.835643 26 C 7.166910 7.728087 8.093874 8.394735 8.127366 27 C 8.372616 8.832740 9.065631 9.361673 9.184370 28 C 8.669427 9.043878 9.054450 9.244646 9.139901 29 C 7.830766 8.192848 8.061801 8.124721 8.018831 30 C 6.527843 6.990446 6.956076 6.995211 6.788725 31 C 10.029751 10.332839 10.260017 10.452304 10.416200 32 H 5.678990 6.343380 7.039254 6.656102 5.813240 33 H 5.513169 6.108106 5.996186 4.905780 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619810 6.447353 7.277646 7.658508 7.171682 38 H 7.203184 7.825934 8.373782 8.753979 8.435834 39 H 9.221489 9.674591 9.978313 10.340737 10.172220 40 H 8.333611 8.617179 8.309225 8.278382 8.238846 41 H 5.998307 6.449409 6.271915 6.162917 5.940947 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914475 33 H 5.013458 6.460470 8.788294 8.611401 9.788185 34 H 2.957258 3.082343 4.330640 4.711494 6.048844 35 H 4.911959 5.352007 6.820725 6.401349 7.109054 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206925 7.349717 43 H 3.055405 4.069636 6.033440 6.079954 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647950 12.780759 11.405861 33 H 11.075546 12.195843 12.177295 11.026024 9.778396 34 H 6.957542 8.235202 8.702316 8.003044 6.681375 35 H 8.179911 9.038512 8.958991 7.997407 7.017641 36 H 6.266684 7.325068 7.300058 6.200677 4.911993 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736909 9.744167 8.637504 7.372437 43 H 8.475216 9.679307 9.902800 8.966632 7.654542 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093415 5.613456 6.080082 0.000000 35 H 10.079091 8.068076 6.990099 4.187498 0.000000 36 H 8.614025 6.907121 4.888417 3.966268 5.163311 37 H 6.629583 9.734656 9.760876 5.038968 7.636613 38 H 4.579474 11.774134 11.296484 6.834152 8.511988 39 H 2.673054 14.055446 13.177918 9.004502 9.926970 40 H 2.673625 13.260591 11.199743 8.624870 8.188790 41 H 4.594424 10.786818 8.888487 6.298086 6.382691 42 H 11.046240 5.198020 2.576386 4.787132 6.238435 43 H 11.257245 4.795942 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630416 2.244214 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093070 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880034 10.713772 8.884001 43 H 3.190407 6.906007 8.539513 10.563588 9.380935 41 42 43 41 H 0.000000 42 H 6.534156 0.000000 43 H 6.999187 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135835349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2346 41. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001070 0.000000141 -0.000000470 2 9 0.000000568 0.000001967 -0.000000446 3 9 0.000001442 -0.000000201 0.000000587 4 8 -0.000000514 -0.000000097 -0.000000169 5 1 -0.000000523 -0.000000037 -0.000000189 6 7 0.000000793 -0.000000388 0.000000483 7 7 -0.000000072 -0.000000313 0.000000081 8 7 0.000000365 -0.000000585 0.000000318 9 7 -0.000000238 -0.000000221 -0.000000047 10 7 -0.000000464 -0.000000323 -0.000000123 11 6 0.000000243 -0.000000164 0.000000114 12 6 0.000000847 -0.000000640 0.000000521 13 6 0.000000207 -0.000000833 0.000000356 14 6 -0.000000010 -0.000000256 0.000000108 15 6 0.000000420 0.000000177 0.000000093 16 6 0.000000323 0.000000901 -0.000000175 17 6 0.000000844 0.000001365 -0.000000152 18 6 0.000001379 0.000001299 0.000000106 19 6 0.000001491 0.000000750 0.000000346 20 6 0.000001124 0.000000213 0.000000397 21 6 0.000000098 -0.000000275 0.000000125 22 6 -0.000000365 -0.000000127 -0.000000076 23 6 -0.000001213 0.000000141 -0.000000515 24 6 -0.000000730 -0.000000012 -0.000000267 25 6 -0.000000681 -0.000000098 -0.000000232 26 6 -0.000001192 0.000000060 -0.000000482 27 6 -0.000001140 -0.000000016 -0.000000442 28 6 -0.000000569 -0.000000212 -0.000000166 29 6 -0.000000059 -0.000000354 0.000000077 30 6 -0.000000124 -0.000000313 0.000000047 31 6 -0.000000546 -0.000000226 -0.000000039 32 1 0.000000032 0.000000087 -0.000000008 33 1 0.000001230 -0.000000903 0.000000772 34 1 -0.000000154 0.000001000 -0.000000389 35 1 0.000001603 0.000001613 0.000000066 36 1 0.000000407 -0.000000601 0.000000366 37 1 -0.000001648 0.000000275 -0.000000719 38 1 -0.000001605 0.000000202 -0.000000686 39 1 -0.000001511 0.000000111 -0.000000613 40 1 0.000000344 -0.000000508 0.000000307 41 1 0.000000239 -0.000000415 0.000000232 42 1 0.000000614 -0.000000992 0.000000575 43 1 -0.000000182 -0.000001189 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000038 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 119 DE= 2.73D-11 DEPred=-1.40D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00179 0.00245 0.00349 0.00775 Eigenvalues --- 0.01173 0.01353 0.01560 0.01630 0.01794 Eigenvalues --- 0.01832 0.01897 0.01978 0.02023 0.02109 Eigenvalues --- 0.02120 0.02145 0.02173 0.02186 0.02212 Eigenvalues --- 0.02224 0.02235 0.02256 0.02338 0.02398 Eigenvalues --- 0.02451 0.02518 0.02560 0.02600 0.02707 Eigenvalues --- 0.02917 0.03887 0.03976 0.05307 0.05671 Eigenvalues --- 0.05727 0.05935 0.06613 0.06804 0.07605 Eigenvalues --- 0.08050 0.08529 0.09203 0.10149 0.12294 Eigenvalues --- 0.12902 0.14050 0.15471 0.15799 0.15873 Eigenvalues --- 0.15963 0.15998 0.16002 0.16020 0.16099 Eigenvalues --- 0.16364 0.17509 0.18823 0.20536 0.21225 Eigenvalues --- 0.21961 0.22234 0.22830 0.22902 0.23963 Eigenvalues --- 0.24102 0.24273 0.24410 0.24689 0.24995 Eigenvalues --- 0.25344 0.25868 0.26229 0.26643 0.28355 Eigenvalues --- 0.29103 0.29883 0.30690 0.31848 0.32312 Eigenvalues --- 0.33182 0.34292 0.34456 0.34969 0.35067 Eigenvalues --- 0.35191 0.35325 0.35386 0.35417 0.35474 Eigenvalues --- 0.35525 0.35636 0.35732 0.35797 0.35919 Eigenvalues --- 0.36007 0.36234 0.36976 0.40475 0.42344 Eigenvalues --- 0.42763 0.43245 0.44292 0.46043 0.46350 Eigenvalues --- 0.46905 0.47787 0.48373 0.48795 0.49586 Eigenvalues --- 0.51206 0.51681 0.51848 0.53019 0.53558 Eigenvalues --- 0.54342 0.56352 0.56974 0.58923 0.60658 Eigenvalues --- 0.64955 0.68324 1.35458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.89959740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72533 0.27467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 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-0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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=-1.267385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714804 5.283737 7.309056 2 9 0 -1.130377 7.886274 3.768892 3 9 0 3.826242 9.716516 3.933252 4 8 0 3.137653 5.680852 4.877209 5 1 0 3.380831 5.430049 3.960018 6 7 0 5.335978 7.391613 0.973736 7 7 0 4.510268 5.992807 2.527558 8 7 0 5.002908 7.110400 3.114396 9 7 0 2.012563 7.549089 8.470224 10 7 0 -0.431761 9.366575 15.445816 11 6 0 4.730267 6.212087 1.245483 12 6 0 5.485311 7.930085 2.170508 13 6 0 4.930806 7.266238 4.557783 14 6 0 3.525317 6.992681 5.056354 15 6 0 2.377710 8.046679 4.914697 16 6 0 1.039994 7.523710 4.556900 17 6 0 0.084617 8.353331 4.103931 18 6 0 0.277520 9.784766 4.203481 19 6 0 1.553396 10.216475 4.185596 20 6 0 2.586999 9.398802 4.376344 21 6 0 3.030329 7.621064 6.288089 22 6 0 2.280724 6.932606 7.358749 23 6 0 1.075159 5.487434 8.887482 24 6 0 1.326165 6.745629 9.353966 25 6 0 0.940856 7.293139 10.667809 26 6 0 0.253349 6.519236 11.609347 27 6 0 -0.101847 7.047241 12.837613 28 6 0 0.228736 8.370365 13.146690 29 6 0 0.915537 9.153462 12.215220 30 6 0 1.265684 8.614944 10.988962 31 6 0 -0.136829 8.921806 14.418794 32 1 0 4.443864 5.496621 0.488061 33 1 0 5.924470 8.890481 2.396135 34 1 0 0.834946 6.468725 4.676325 35 1 0 -0.580607 10.403715 4.459053 36 1 0 3.635144 8.426726 6.690380 37 1 0 0.561136 4.674043 9.376897 38 1 0 -0.009990 5.491710 11.387304 39 1 0 -0.634240 6.439772 13.560131 40 1 0 1.171538 10.178973 12.455130 41 1 0 1.797536 9.215115 10.261760 42 1 0 5.269802 8.266275 4.808507 43 1 0 5.592493 6.534147 5.027363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234599 0.000000 3 F 5.958502 5.286291 0.000000 4 O 2.845361 4.930348 4.201403 0.000000 5 H 3.743408 5.140094 4.309629 0.981466 0.000000 6 N 7.595546 7.061964 4.055023 4.795460 4.072864 7 N 5.583917 6.078076 4.038548 2.739023 1.908997 8 N 5.634137 6.216715 2.974375 2.937736 2.483907 9 N 2.562965 5.665182 5.345211 4.203081 5.167633 10 N 9.353297 11.791094 12.279746 11.748222 12.726179 11 C 6.835333 6.596791 4.508036 4.001008 3.130697 12 C 6.901055 6.806179 3.008507 4.230458 3.725770 13 C 4.673594 6.143674 2.759341 2.414721 2.476153 14 C 3.357546 4.912388 2.961619 1.379591 1.914326 15 C 3.715676 3.693951 2.418643 2.485167 2.960476 16 C 3.612092 2.337290 3.600070 2.810497 3.196748 17 C 4.727869 1.344099 3.985870 4.130512 4.408096 18 C 5.654171 2.403189 3.559650 5.047413 5.352884 19 C 5.840716 3.578564 2.340825 4.853872 5.128379 20 C 5.127894 4.059018 1.353881 3.791733 4.068722 21 C 2.869857 4.871157 3.251100 2.401359 3.216102 22 C 1.743991 5.043032 4.676837 2.908480 3.875471 23 C 1.715246 6.067849 7.070925 4.513711 5.440525 24 C 2.543586 6.207151 6.667885 4.945361 5.920057 25 C 3.989726 7.227508 7.717024 6.399722 7.376926 26 C 4.706890 8.078133 9.050447 7.371823 8.335448 27 C 6.080716 9.165345 10.091707 8.702265 9.672437 28 C 6.768578 9.488131 9.982064 9.169493 10.147714 29 C 6.299528 8.782482 8.796603 8.416842 9.385618 30 C 4.984011 7.642086 7.586366 7.033256 8.001465 31 C 8.198322 10.746157 11.237619 10.595653 11.573776 32 H 7.349766 6.895394 5.482546 4.583093 3.631661 33 H 7.407205 7.256981 2.729034 4.921767 4.570604 34 H 3.018215 2.587542 4.477516 2.442040 2.841386 35 H 6.293298 2.667598 4.490993 6.025424 6.378038 36 H 3.734815 5.615815 3.049891 3.327899 4.061972 37 H 2.445127 6.680521 8.106832 5.281979 6.153438 38 H 4.432863 8.064081 9.387680 7.233586 8.164927 39 H 6.777195 9.909938 11.104492 9.497172 10.454783 40 H 7.123241 9.273943 8.937769 9.029041 9.979989 41 H 4.917422 7.245400 6.664612 6.578778 7.519673 42 H 5.271271 6.495191 2.225564 3.351894 3.511741 43 H 4.669702 6.972014 3.800551 2.603248 2.692528 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201659 6.631427 6.149757 0.000000 10 N 15.703770 14.236831 13.663451 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198007 1.339970 7.203579 14.605104 13 C 3.609055 2.433165 1.453565 4.889104 12.317378 14 C 4.483906 2.892177 2.443018 3.775251 11.368147 15 C 4.971080 3.803240 3.318037 3.608697 10.979058 16 C 5.595712 4.301709 4.237491 4.032447 11.141396 17 C 6.188685 5.257701 5.168525 4.840278 11.398757 18 C 6.461148 5.924848 5.537837 5.119934 11.272447 19 C 5.709975 5.415861 4.763854 5.067920 11.465414 20 C 4.812840 4.326405 3.558921 4.528937 11.473760 21 C 5.797501 4.356953 3.771495 2.408888 9.944689 22 C 7.093212 5.403193 5.045437 1.298976 8.870312 23 C 9.187375 7.245966 7.168665 2.302879 7.767257 24 C 9.312581 7.570014 7.251465 1.377567 6.860779 25 C 10.644334 8.983054 8.578328 2.458342 5.386331 26 C 11.819914 10.043773 9.750486 3.742930 4.826511 27 C 13.055271 11.343750 10.981961 4.878183 3.505835 28 C 13.237170 11.694027 11.181555 5.072068 2.591268 29 C 12.207185 10.805676 10.183600 4.219298 3.506762 30 C 10.879732 9.433891 8.845298 2.835122 4.828024 31 C 14.596667 13.098705 12.549403 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592949 16.201318 33 H 2.148522 3.227034 2.129287 7.348259 14.523172 34 H 5.900863 4.283888 4.497030 4.116750 11.224259 35 H 7.498411 7.007410 6.620398 5.564432 11.036610 36 H 6.053455 4.900907 4.048600 2.563368 9.699520 37 H 10.039792 8.015500 8.055067 3.345831 7.735469 38 H 11.858811 9.958862 9.807666 4.102790 5.627076 39 H 13.963053 12.181273 11.888674 5.843227 3.487546 40 H 12.527344 11.279530 10.552007 4.847999 3.489235 41 H 10.105103 8.806819 8.111045 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.952993 12.119028 43 H 4.151257 2.777280 2.083056 5.069447 12.363594 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612258 1.516181 0.000000 15 C 4.728994 4.147451 2.693469 1.564603 0.000000 16 C 5.128738 5.061704 3.899321 2.590034 1.480202 17 C 5.859839 5.751935 4.987314 3.820589 2.451459 18 C 6.429677 5.890153 5.302979 4.367072 2.817370 19 C 5.896770 4.974747 4.499924 3.878085 2.432919 20 C 4.954901 3.927219 3.173985 2.670632 1.470328 21 C 5.504806 4.803843 2.594546 1.468690 1.579008 22 C 6.625061 6.179173 3.870355 2.617946 2.687742 23 C 8.502064 8.398436 6.064359 4.790260 4.901979 24 C 8.810226 8.384719 6.022279 4.833920 4.744006 25 C 10.213155 9.657220 7.297454 6.185317 5.977513 26 C 11.293662 10.883731 8.494772 7.339730 7.187790 27 C 12.586671 12.074058 9.691807 8.585295 8.361798 28 C 12.905839 12.177931 9.853825 8.844150 8.514022 29 C 11.980776 11.102960 8.849878 7.920183 7.527320 30 C 10.616612 9.799970 7.524107 6.552367 6.201308 31 C 14.302704 13.513419 11.209878 10.236607 9.869986 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079875 2.880670 4.053930 4.431102 34 H 5.197122 5.480929 4.174464 2.767138 2.219658 35 H 7.490137 6.939138 6.342647 5.371269 3.809838 36 H 5.979200 4.909075 2.751989 2.176830 2.208761 37 H 9.266452 9.315651 7.002667 5.729707 5.880973 38 H 11.218089 11.004242 8.614103 7.404879 7.356875 39 H 13.434297 13.015124 10.615792 9.482713 9.295027 40 H 12.411967 11.377152 9.218688 8.392534 7.928408 41 H 9.945468 8.984394 6.793442 5.917828 5.503900 42 H 4.148003 2.668053 1.085291 2.174097 2.902361 43 H 3.892271 3.181470 1.092836 2.117619 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739517 4.074943 3.652118 2.647955 22 C 3.120764 4.175546 4.701422 4.624035 3.882096 23 C 4.785561 5.663647 6.406494 6.685826 6.159126 24 C 4.868177 5.629300 6.071533 6.229804 5.779772 25 C 6.116060 6.703853 6.959580 7.137239 6.835652 26 C 7.166923 7.728107 8.093895 8.394747 8.127371 27 C 8.372635 8.832770 9.065661 9.361691 9.184379 28 C 8.669455 9.043924 9.054497 9.244677 9.139916 29 C 7.830801 8.192902 8.061859 8.124760 8.018850 30 C 6.527874 6.990494 6.956127 6.995246 6.788743 31 C 10.029783 10.332890 10.260069 10.452338 10.416217 32 H 5.678985 6.343370 7.039244 6.656094 5.813235 33 H 5.513173 6.108108 5.996190 4.905784 3.913864 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478789 4.393330 4.393470 3.716291 2.719983 37 H 5.619811 6.447356 7.277649 7.658508 7.171681 38 H 7.203187 7.825940 8.373787 8.753981 8.435834 39 H 9.221505 9.674615 9.978336 10.340752 10.172227 40 H 8.333652 8.617244 8.309295 8.278431 8.238871 41 H 5.998345 6.449466 6.271977 6.162961 5.940969 42 H 4.301858 5.233561 5.253071 4.242991 2.943946 43 H 4.682501 5.873573 6.284444 5.530136 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476995 5.511919 4.953694 3.762054 2.419902 30 C 5.118591 4.127834 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344901 9.049781 9.480736 10.914477 33 H 5.013460 6.460472 8.788296 8.611401 9.788182 34 H 2.957258 3.082346 4.330644 4.711507 6.048863 35 H 4.911963 5.352013 6.820730 6.401370 7.109091 36 H 1.084771 2.124514 4.474395 3.905402 4.936005 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853124 2.725192 2.737167 2.160307 39 H 8.228433 6.870011 5.065831 4.650651 3.402160 40 H 6.930396 6.143476 5.894738 4.629144 3.402318 41 H 4.455427 3.724351 4.038078 2.672946 2.143075 42 H 2.760562 4.149337 6.477271 6.206920 7.349707 43 H 3.055405 4.069636 6.033443 6.079949 7.350403 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928502 13.250635 13.647952 12.780760 11.405862 33 H 11.075545 12.195839 12.177288 11.026015 9.778389 34 H 6.957556 8.235221 8.702345 8.003077 6.681405 35 H 8.179936 9.038550 8.959051 7.997481 7.017706 36 H 6.266680 7.325063 7.300050 6.200666 4.911982 37 H 2.912611 4.248314 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386483 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736899 9.744152 8.637484 7.372419 43 H 8.475210 9.679296 9.902780 8.966606 7.654519 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464199 4.165480 0.000000 34 H 10.093446 5.613451 6.080085 0.000000 35 H 10.079159 8.068064 6.990103 4.187498 0.000000 36 H 8.614016 6.907120 4.888418 3.966269 5.163318 37 H 6.629584 9.734661 9.760878 5.038971 7.636616 38 H 4.579474 11.774138 11.296485 6.834157 8.511994 39 H 2.673053 14.055451 13.177916 9.004518 9.927000 40 H 2.673625 13.260591 11.199730 8.624908 8.188880 41 H 4.594424 10.786818 8.888477 6.298120 6.382768 42 H 11.046222 5.198020 2.576385 4.787130 6.238433 43 H 11.257221 4.795943 3.547658 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630415 2.244215 0.000000 39 H 8.328811 4.695335 2.451467 0.000000 40 H 6.509383 6.336590 4.950424 4.296916 0.000000 41 H 4.093056 4.788842 4.289260 4.949275 2.476241 42 H 2.497860 7.479697 8.880034 10.713765 8.883976 43 H 3.190407 6.906011 8.539517 10.563581 9.380902 41 42 43 41 H 0.000000 42 H 6.534133 0.000000 43 H 6.999157 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196590 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0130025422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000004 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1926. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1926. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 319. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001007 0.000000310 -0.000000481 2 9 0.000000479 0.000001935 -0.000000431 3 9 0.000001218 -0.000000299 0.000000648 4 8 -0.000000839 -0.000000049 0.000000016 5 1 -0.000000391 -0.000000047 -0.000000293 6 7 0.000000678 -0.000000491 0.000000396 7 7 -0.000000082 -0.000000361 0.000000171 8 7 0.000000403 -0.000000674 0.000000154 9 7 -0.000000287 -0.000000206 -0.000000113 10 7 -0.000000499 -0.000000287 -0.000000116 11 6 0.000000274 -0.000000057 0.000000075 12 6 0.000000834 -0.000000549 0.000000804 13 6 0.000000215 -0.000000904 0.000000458 14 6 0.000000458 0.000000016 -0.000000084 15 6 0.000000232 -0.000000003 -0.000000008 16 6 0.000000432 0.000000745 -0.000000163 17 6 0.000000828 0.000001828 -0.000000174 18 6 0.000001112 0.000000931 0.000000144 19 6 0.000001526 0.000000768 0.000000361 20 6 0.000001591 0.000000407 0.000000297 21 6 -0.000000138 -0.000000409 0.000000383 22 6 -0.000000150 -0.000000124 -0.000000144 23 6 -0.000001278 0.000000003 -0.000000317 24 6 -0.000000668 -0.000000045 -0.000000371 25 6 -0.000000706 -0.000000149 -0.000000200 26 6 -0.000001186 -0.000000029 -0.000000199 27 6 -0.000001017 -0.000000003 -0.000000584 28 6 -0.000000565 -0.000000134 -0.000000154 29 6 -0.000000180 -0.000000511 0.000000053 30 6 -0.000000160 -0.000000002 0.000000130 31 6 -0.000000509 -0.000000316 -0.000000219 32 1 0.000000029 0.000000119 -0.000000029 33 1 0.000001254 -0.000000891 0.000000665 34 1 -0.000000154 0.000000969 -0.000000358 35 1 0.000001646 0.000001686 0.000000099 36 1 0.000000406 -0.000000596 0.000000240 37 1 -0.000001658 0.000000252 -0.000000745 38 1 -0.000001556 0.000000177 -0.000000668 39 1 -0.000001467 0.000000057 -0.000000616 40 1 0.000000287 -0.000000457 0.000000234 41 1 0.000000182 -0.000000391 0.000000246 42 1 0.000000660 -0.000001069 0.000000562 43 1 -0.000000244 -0.000001149 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000100 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 120 DE= 2.55D-11 DEPred=-1.27D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00041 0.00097 0.00242 0.00324 0.00845 Eigenvalues --- 0.01217 0.01510 0.01568 0.01634 0.01823 Eigenvalues --- 0.01888 0.01952 0.01980 0.02023 0.02120 Eigenvalues --- 0.02129 0.02141 0.02173 0.02187 0.02214 Eigenvalues --- 0.02224 0.02237 0.02252 0.02330 0.02446 Eigenvalues --- 0.02495 0.02561 0.02577 0.02606 0.02817 Eigenvalues --- 0.02890 0.03841 0.04698 0.05269 0.05672 Eigenvalues --- 0.05763 0.05976 0.06635 0.06813 0.07609 Eigenvalues --- 0.08152 0.08546 0.09238 0.10487 0.12572 Eigenvalues --- 0.13221 0.14493 0.15610 0.15837 0.15919 Eigenvalues --- 0.15967 0.16001 0.16008 0.16020 0.16119 Eigenvalues --- 0.16590 0.17519 0.19118 0.20586 0.21235 Eigenvalues --- 0.22036 0.22624 0.22894 0.23082 0.23984 Eigenvalues --- 0.24108 0.24280 0.24443 0.24683 0.24995 Eigenvalues --- 0.25424 0.25869 0.26269 0.27770 0.28655 Eigenvalues --- 0.29363 0.29875 0.31237 0.32107 0.32304 Eigenvalues --- 0.33187 0.34288 0.34502 0.34979 0.35132 Eigenvalues --- 0.35307 0.35334 0.35391 0.35449 0.35481 Eigenvalues --- 0.35528 0.35635 0.35792 0.35809 0.36005 Eigenvalues --- 0.36073 0.36264 0.36960 0.40503 0.42505 Eigenvalues --- 0.42763 0.44073 0.45248 0.46041 0.46466 Eigenvalues --- 0.46899 0.47757 0.48404 0.49471 0.50852 Eigenvalues --- 0.51473 0.51734 0.52347 0.53024 0.53906 Eigenvalues --- 0.55453 0.56377 0.57467 0.59014 0.60906 Eigenvalues --- 0.65030 0.68316 1.35630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.09677604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.10254 0.60001 0.29745 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 0.00000 -0.00000 1.86995 A3 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D109 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.118900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714830 5.283728 7.309063 2 9 0 -1.130379 7.886294 3.768928 3 9 0 3.826251 9.716513 3.933255 4 8 0 3.137652 5.680851 4.877205 5 1 0 3.380829 5.430047 3.960014 6 7 0 5.335957 7.391613 0.973724 7 7 0 4.510261 5.992802 2.527548 8 7 0 5.002904 7.110394 3.114385 9 7 0 2.012575 7.549084 8.470225 10 7 0 -0.431806 9.366588 15.445793 11 6 0 4.730249 6.212086 1.245472 12 6 0 5.485298 7.930082 2.170495 13 6 0 4.930811 7.266229 4.557774 14 6 0 3.525324 6.992677 5.056352 15 6 0 2.377719 8.046679 4.914704 16 6 0 1.039999 7.523717 4.556915 17 6 0 0.084621 8.353344 4.103959 18 6 0 0.277531 9.784778 4.203513 19 6 0 1.553409 10.216482 4.185619 20 6 0 2.587010 9.398804 4.376355 21 6 0 3.030345 7.621058 6.288092 22 6 0 2.280743 6.932600 7.358753 23 6 0 1.075181 5.487426 8.887488 24 6 0 1.326179 6.745624 9.353968 25 6 0 0.940860 7.293137 10.667807 26 6 0 0.253361 6.519230 11.609347 27 6 0 -0.101848 7.047239 12.837608 28 6 0 0.228716 8.370369 13.146678 29 6 0 0.915510 9.153470 12.215205 30 6 0 1.265669 8.614949 10.988952 31 6 0 -0.136863 8.921815 14.418776 32 1 0 4.443840 5.496622 0.488051 33 1 0 5.924459 8.890478 2.396121 34 1 0 0.834947 6.468733 4.676339 35 1 0 -0.580590 10.403730 4.459096 36 1 0 3.635163 8.426718 6.690380 37 1 0 0.561159 4.674034 9.376902 38 1 0 -0.009963 5.491699 11.387310 39 1 0 -0.634235 6.439768 13.560128 40 1 0 1.171495 10.178986 12.455109 41 1 0 1.797516 9.215123 10.261748 42 1 0 5.269815 8.266264 4.808497 43 1 0 5.592497 6.534134 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234607 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743406 5.140103 4.309630 0.981466 0.000000 6 N 7.595542 7.061966 4.055021 4.795457 4.072861 7 N 5.583914 6.078087 4.038552 2.739024 1.908997 8 N 5.634134 6.216720 2.974377 2.937736 2.483905 9 N 2.562965 5.665162 5.345209 4.203081 5.167633 10 N 9.353297 11.791032 12.279740 11.748223 12.726179 11 C 6.835330 6.596799 4.508037 4.001007 3.130696 12 C 6.901050 6.806179 3.008504 4.230456 3.725767 13 C 4.673589 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715680 3.693951 2.418642 2.485166 2.960477 16 C 3.612100 2.337290 3.600070 2.810497 3.196753 17 C 4.727877 1.344100 3.985871 4.130512 4.408103 18 C 5.654177 2.403188 3.559650 5.047413 5.352890 19 C 5.840721 3.578564 2.340826 4.853871 5.128383 20 C 5.127897 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676837 2.908479 3.875471 23 C 1.715246 6.067842 7.070925 4.513709 5.440524 24 C 2.543586 6.207131 6.667884 4.945360 5.920056 25 C 3.989726 7.227474 7.717021 6.399721 7.376925 26 C 4.706889 8.078104 9.050445 7.371822 8.335446 27 C 6.080715 9.165306 10.091704 8.702264 9.672436 28 C 6.768577 9.488079 9.982060 9.169493 10.147714 29 C 6.299528 8.782425 8.796597 8.416843 9.385619 30 C 4.984011 7.642037 7.586361 7.033257 8.001466 31 C 8.198321 10.746099 11.237614 10.595654 11.573776 32 H 7.349764 6.895405 5.482548 4.583093 3.631660 33 H 7.407200 7.256977 2.729028 4.921765 4.570601 34 H 3.018223 2.587543 4.477516 2.442040 2.841391 35 H 6.293305 2.667598 4.490993 6.025424 6.378044 36 H 3.734814 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680515 8.106832 5.281976 6.153436 38 H 4.432862 8.064066 9.387679 7.233584 8.164925 39 H 6.777194 9.909904 11.104489 9.497170 10.454782 40 H 7.123241 9.273877 8.937763 9.029043 9.979990 41 H 4.917423 7.245347 6.664606 6.578780 7.519676 42 H 5.271267 6.495195 2.225567 3.351894 3.511739 43 H 4.669694 6.972016 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703770 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889108 12.317391 14 C 4.483903 2.892178 2.443018 3.775252 11.368149 15 C 4.971077 3.803243 3.318038 3.608692 10.979045 16 C 5.595709 4.301714 4.237493 4.032436 11.141366 17 C 6.188685 5.257710 5.168529 4.840261 11.398709 18 C 6.461149 5.924857 5.537841 5.119915 11.272395 19 C 5.709975 5.415869 4.763858 5.067908 11.465379 20 C 4.812839 4.326410 3.558923 4.528931 11.473742 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245965 7.168665 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043774 9.750488 3.742930 4.826511 27 C 13.055269 11.343752 10.981964 4.878183 3.505835 28 C 13.237170 11.694031 11.181561 5.072068 2.591268 29 C 12.207186 10.805681 10.183608 4.219299 3.506762 30 C 10.879733 9.433895 8.845305 2.835123 4.828024 31 C 14.596668 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348259 14.523179 34 H 5.900860 4.283893 4.497032 4.116739 11.224232 35 H 7.498413 7.007419 6.620402 5.564410 11.036544 36 H 6.053453 4.900909 4.048600 2.563373 9.699528 37 H 10.039788 8.015498 8.055065 3.345832 7.735469 38 H 11.858807 9.958861 9.807666 4.102789 5.627077 39 H 13.963050 12.181274 11.888677 5.843227 3.487547 40 H 12.527346 11.279537 10.552018 4.848000 3.489234 41 H 10.105105 8.806826 8.111054 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151259 2.777278 2.083056 5.069454 12.363617 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564603 0.000000 16 C 5.128740 5.061701 3.899323 2.590035 1.480202 17 C 5.859846 5.751934 4.987316 3.820590 2.451459 18 C 6.429684 5.890152 5.302981 4.367072 2.817369 19 C 5.896775 4.974745 4.499926 3.878084 2.432919 20 C 4.954903 3.927216 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064359 4.790260 4.901979 24 C 8.810225 8.384718 6.022282 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977506 26 C 11.293661 10.883731 8.494777 7.339731 7.187785 27 C 12.586669 12.074059 9.691814 8.585296 8.361790 28 C 12.905839 12.177934 9.853836 8.844153 8.514011 29 C 11.980777 11.102965 8.849891 7.920185 7.527307 30 C 10.616613 9.799974 7.524119 6.552370 6.201296 31 C 14.302704 13.513423 11.209891 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197123 5.480927 4.174465 2.767139 2.219658 35 H 7.490145 6.939137 6.342649 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004239 8.614103 7.404879 7.356873 39 H 13.434295 13.015124 10.615798 9.482714 9.295020 40 H 12.411969 11.377159 9.218705 8.392537 7.928393 41 H 9.945470 8.984399 6.793456 5.917832 5.503887 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074940 3.652116 2.647955 22 C 3.120762 4.175542 4.701416 4.624032 3.882095 23 C 4.785559 5.663642 6.406489 6.685824 6.159126 24 C 4.868166 5.629283 6.071516 6.229793 5.779766 25 C 6.116043 6.703826 6.959552 7.137221 6.835643 26 C 7.166909 7.728086 8.093872 8.394733 8.127364 27 C 8.372617 8.832741 9.065630 9.361671 9.184368 28 C 8.669430 9.043883 9.054454 9.244648 9.139901 29 C 7.830772 8.192856 8.061809 8.124725 8.018833 30 C 6.527849 6.990454 6.956083 6.995216 6.788727 31 C 10.029755 10.332845 10.260021 10.452306 10.416201 32 H 5.678988 6.343378 7.039253 6.656101 5.813239 33 H 5.513167 6.108104 5.996185 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716286 2.719980 37 H 5.619809 6.447352 7.277644 7.658506 7.171681 38 H 7.203181 7.825929 8.373776 8.753974 8.435831 39 H 9.221488 9.674589 9.978309 10.340734 10.172218 40 H 8.333619 8.617191 8.309236 8.278389 8.238849 41 H 5.998316 6.449422 6.271927 6.162925 5.940951 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013458 6.460470 8.788294 8.611401 9.788184 34 H 2.957258 3.082344 4.330641 4.711496 6.048847 35 H 4.911959 5.352007 6.820724 6.401350 7.109056 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349716 43 H 3.055405 4.069636 6.033442 6.079954 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647950 12.780759 11.405861 33 H 11.075545 12.195842 12.177293 11.026022 9.778394 34 H 6.957543 8.235203 8.702321 8.003050 6.681381 35 H 8.179909 9.038511 8.958996 7.997417 7.017651 36 H 6.266684 7.325068 7.300057 6.200675 4.911991 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629513 9.736909 9.744165 8.637501 7.372434 43 H 8.475217 9.679308 9.902799 8.966628 7.654538 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093420 5.613454 6.080080 0.000000 35 H 10.079097 8.068074 6.990097 4.187498 0.000000 36 H 8.614024 6.907120 4.888416 3.966268 5.163311 37 H 6.629583 9.734657 9.760876 5.038968 7.636611 38 H 4.579474 11.774134 11.296484 6.834150 8.511980 39 H 2.673054 14.055447 13.177918 9.004502 9.926966 40 H 2.673625 13.260591 11.199739 8.624878 8.188805 41 H 4.594424 10.786818 8.888484 6.298095 6.382706 42 H 11.046238 5.198020 2.576386 4.787132 6.238436 43 H 11.257243 4.795942 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093067 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880036 10.713773 8.883997 43 H 3.190408 6.906009 8.539517 10.563590 9.380930 41 42 43 41 H 0.000000 42 H 6.534151 0.000000 43 H 6.999181 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135769094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000007 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 756 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3276 2674. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001069 0.000000133 -0.000000466 2 9 0.000000545 0.000001969 -0.000000452 3 9 0.000001457 -0.000000196 0.000000566 4 8 -0.000000501 -0.000000085 -0.000000185 5 1 -0.000000528 -0.000000025 -0.000000168 6 7 0.000000809 -0.000000378 0.000000485 7 7 -0.000000084 -0.000000333 0.000000051 8 7 0.000000362 -0.000000555 0.000000349 9 7 -0.000000248 -0.000000183 -0.000000020 10 7 -0.000000473 -0.000000310 -0.000000077 11 6 0.000000234 -0.000000166 0.000000129 12 6 0.000000858 -0.000000655 0.000000485 13 6 0.000000210 -0.000000804 0.000000377 14 6 -0.000000057 -0.000000333 0.000000105 15 6 0.000000449 0.000000216 0.000000129 16 6 0.000000333 0.000000894 -0.000000166 17 6 0.000000843 0.000001324 -0.000000149 18 6 0.000001360 0.000001344 0.000000074 19 6 0.000001524 0.000000750 0.000000336 20 6 0.000001099 0.000000191 0.000000431 21 6 0.000000127 -0.000000249 0.000000095 22 6 -0.000000378 -0.000000152 -0.000000094 23 6 -0.000001215 0.000000147 -0.000000528 24 6 -0.000000729 -0.000000047 -0.000000254 25 6 -0.000000686 -0.000000097 -0.000000243 26 6 -0.000001159 0.000000044 -0.000000468 27 6 -0.000001108 0.000000034 -0.000000407 28 6 -0.000000586 -0.000000201 -0.000000124 29 6 -0.000000113 -0.000000368 0.000000110 30 6 -0.000000156 -0.000000298 0.000000035 31 6 -0.000000507 -0.000000277 -0.000000164 32 1 0.000000032 0.000000083 -0.000000013 33 1 0.000001230 -0.000000903 0.000000779 34 1 -0.000000158 0.000001000 -0.000000393 35 1 0.000001596 0.000001614 0.000000071 36 1 0.000000408 -0.000000607 0.000000371 37 1 -0.000001640 0.000000291 -0.000000727 38 1 -0.000001582 0.000000192 -0.000000679 39 1 -0.000001484 0.000000102 -0.000000612 40 1 0.000000327 -0.000000505 0.000000291 41 1 0.000000225 -0.000000407 0.000000218 42 1 0.000000609 -0.000000998 0.000000574 43 1 -0.000000175 -0.000001194 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000017 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 26 121 DE= -2.82D-11 DEPred=-3.12D-11 R= 9.04D-01 Trust test= 9.04D-01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00043 0.00242 0.00268 0.00365 0.00886 Eigenvalues --- 0.01219 0.01445 0.01569 0.01631 0.01827 Eigenvalues --- 0.01875 0.01948 0.01980 0.02040 0.02120 Eigenvalues --- 0.02127 0.02143 0.02173 0.02185 0.02211 Eigenvalues --- 0.02226 0.02236 0.02261 0.02349 0.02446 Eigenvalues --- 0.02471 0.02549 0.02561 0.02599 0.02757 Eigenvalues --- 0.02897 0.03879 0.04530 0.05282 0.05679 Eigenvalues --- 0.05742 0.05933 0.06639 0.06809 0.07607 Eigenvalues --- 0.08077 0.08552 0.09228 0.10309 0.12587 Eigenvalues --- 0.13102 0.14237 0.15575 0.15814 0.15891 Eigenvalues --- 0.15963 0.16000 0.16004 0.16019 0.16115 Eigenvalues --- 0.16455 0.17517 0.19108 0.20503 0.21226 Eigenvalues --- 0.22024 0.22423 0.22881 0.22906 0.23991 Eigenvalues --- 0.24102 0.24297 0.24443 0.24695 0.24995 Eigenvalues --- 0.25399 0.25866 0.26260 0.27165 0.28560 Eigenvalues --- 0.29306 0.29881 0.31079 0.31920 0.32322 Eigenvalues --- 0.33180 0.34294 0.34505 0.34982 0.35095 Eigenvalues --- 0.35218 0.35328 0.35386 0.35429 0.35476 Eigenvalues --- 0.35525 0.35637 0.35742 0.35799 0.35962 Eigenvalues --- 0.36008 0.36238 0.36962 0.40515 0.42509 Eigenvalues --- 0.42763 0.44104 0.44340 0.46042 0.46383 Eigenvalues --- 0.46907 0.47844 0.48407 0.49414 0.50008 Eigenvalues --- 0.51482 0.51707 0.52078 0.53019 0.53711 Eigenvalues --- 0.54679 0.56393 0.57178 0.58963 0.60747 Eigenvalues --- 0.64956 0.68321 1.36012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.30558914D-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: 0.79455 0.20545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 0.00000 1.86995 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-0.00044 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.071567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714829 5.283727 7.309062 2 9 0 -1.130378 7.886301 3.768929 3 9 0 3.826254 9.716512 3.933256 4 8 0 3.137650 5.680850 4.877204 5 1 0 3.380825 5.430047 3.960013 6 7 0 5.335959 7.391611 0.973724 7 7 0 4.510257 5.992802 2.527547 8 7 0 5.002904 7.110392 3.114385 9 7 0 2.012574 7.549084 8.470224 10 7 0 -0.431807 9.366587 15.445792 11 6 0 4.730247 6.212086 1.245471 12 6 0 5.485301 7.930079 2.170496 13 6 0 4.930810 7.266226 4.557773 14 6 0 3.525323 6.992676 5.056351 15 6 0 2.377720 8.046680 4.914705 16 6 0 1.039999 7.523720 4.556916 17 6 0 0.084622 8.353349 4.103960 18 6 0 0.277535 9.784783 4.203514 19 6 0 1.553413 10.216484 4.185620 20 6 0 2.587013 9.398805 4.376356 21 6 0 3.030345 7.621057 6.288092 22 6 0 2.280742 6.932599 7.358752 23 6 0 1.075180 5.487426 8.887487 24 6 0 1.326178 6.745623 9.353968 25 6 0 0.940859 7.293137 10.667806 26 6 0 0.253372 6.519226 11.609352 27 6 0 -0.101837 7.047235 12.837612 28 6 0 0.228715 8.370369 13.146677 29 6 0 0.915497 9.153474 12.215199 30 6 0 1.265657 8.614953 10.988947 31 6 0 -0.136864 8.921815 14.418776 32 1 0 4.443837 5.496623 0.488049 33 1 0 5.924464 8.890474 2.396123 34 1 0 0.834945 6.468736 4.676339 35 1 0 -0.580586 10.403736 4.459098 36 1 0 3.635166 8.426715 6.690381 37 1 0 0.561157 4.674034 9.376902 38 1 0 -0.009943 5.491692 11.387319 39 1 0 -0.634216 6.439761 13.560137 40 1 0 1.171475 10.178993 12.455100 41 1 0 1.797495 9.215129 10.261739 42 1 0 5.269815 8.266260 4.808498 43 1 0 5.592495 6.534130 5.027347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845358 4.930349 4.201403 0.000000 5 H 3.743406 5.140102 4.309630 0.981466 0.000000 6 N 7.595543 7.061969 4.055022 4.795458 4.072862 7 N 5.583914 6.078086 4.038551 2.739024 1.908997 8 N 5.634133 6.216720 2.974377 2.937736 2.483905 9 N 2.562965 5.665160 5.345209 4.203081 5.167633 10 N 9.353297 11.791029 12.279740 11.748223 12.726179 11 C 6.835330 6.596800 4.508037 4.001008 3.130697 12 C 6.901051 6.806182 3.008505 4.230457 3.725768 13 C 4.673588 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485167 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196752 17 C 4.727879 1.344100 3.985871 4.130512 4.408102 18 C 5.654179 2.403189 3.559650 5.047413 5.352889 19 C 5.840722 3.578564 2.340826 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908479 3.875471 23 C 1.715246 6.067843 7.070926 4.513709 5.440524 24 C 2.543586 6.207130 6.667884 4.945360 5.920056 25 C 3.989726 7.227473 7.717021 6.399721 7.376925 26 C 4.706889 8.078111 9.050446 7.371821 8.335446 27 C 6.080715 9.165312 10.091705 8.702263 9.672435 28 C 6.768577 9.488077 9.982059 9.169493 10.147714 29 C 6.299528 8.782415 8.796596 8.416844 9.385619 30 C 4.984011 7.642026 7.586360 7.033258 8.001467 31 C 8.198321 10.746096 11.237614 10.595654 11.573776 32 H 7.349764 6.895405 5.482548 4.583094 3.631661 33 H 7.407201 7.256980 2.729030 4.921766 4.570602 34 H 3.018224 2.587543 4.477516 2.442040 2.841391 35 H 6.293307 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680517 8.106832 5.281976 6.153435 38 H 4.432862 8.064080 9.387682 7.233583 8.164924 39 H 6.777194 9.909914 11.104491 9.497170 10.454781 40 H 7.123241 9.273862 8.937760 9.029044 9.979991 41 H 4.917423 7.245330 6.664603 6.578781 7.519676 42 H 5.271266 6.495194 2.225567 3.351894 3.511740 43 H 4.669692 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703771 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889108 12.317392 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971079 3.803243 3.318039 3.608691 10.979044 16 C 5.595712 4.301714 4.237494 4.032434 11.141364 17 C 6.188687 5.257709 5.168529 4.840259 11.398707 18 C 6.461151 5.924856 5.537841 5.119915 11.272394 19 C 5.709977 5.415868 4.763858 5.067908 11.465378 20 C 4.812840 4.326409 3.558923 4.528930 11.473741 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403194 5.045437 1.298976 8.870312 23 C 9.187372 7.245965 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458342 5.386331 26 C 11.819912 10.043773 9.750487 3.742930 4.826511 27 C 13.055270 11.343751 10.981964 4.878183 3.505835 28 C 13.237171 11.694031 11.181561 5.072068 2.591268 29 C 12.207187 10.805682 10.183609 4.219299 3.506762 30 C 10.879733 9.433896 8.845306 2.835123 4.828024 31 C 14.596668 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348260 14.523180 34 H 5.900863 4.283893 4.497033 4.116737 11.224229 35 H 7.498415 7.007418 6.620402 5.564410 11.036543 36 H 6.053454 4.900909 4.048600 2.563373 9.699528 37 H 10.039788 8.015498 8.055065 3.345831 7.735468 38 H 11.858808 9.958860 9.807664 4.102789 5.627076 39 H 13.963051 12.181273 11.888675 5.843227 3.487547 40 H 12.527346 11.279537 10.552019 4.848000 3.489235 41 H 10.105105 8.806826 8.111056 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151258 2.777278 2.083056 5.069455 12.363618 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728996 4.147449 2.693470 1.564603 0.000000 16 C 5.128741 5.061703 3.899322 2.590034 1.480202 17 C 5.859846 5.751936 4.987316 3.820589 2.451459 18 C 6.429684 5.890154 5.302980 4.367072 2.817369 19 C 5.896775 4.974747 4.499926 3.878084 2.432919 20 C 4.954904 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384718 6.022282 4.833920 4.744001 25 C 10.213155 9.657221 7.297461 6.185318 5.977505 26 C 11.293661 10.883730 8.494775 7.339730 7.187786 27 C 12.586670 12.074059 9.691813 8.585295 8.361792 28 C 12.905839 12.177935 9.853837 8.844153 8.514010 29 C 11.980777 11.102966 8.849893 7.920186 7.527304 30 C 10.616613 9.799975 7.524121 6.552370 6.201293 31 C 14.302705 13.513424 11.209891 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053928 4.431099 34 H 5.197125 5.480929 4.174465 2.767138 2.219658 35 H 7.490145 6.939139 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751989 2.176829 2.208760 37 H 9.266449 9.315648 7.002665 5.729706 5.880973 38 H 11.218086 11.004238 8.614099 7.404878 7.356877 39 H 13.434295 13.015124 10.615795 9.482713 9.295022 40 H 12.411969 11.377160 9.218708 8.392538 7.928388 41 H 9.945471 8.984401 6.793461 5.917833 5.503881 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882095 23 C 4.785560 5.663643 6.406490 6.685825 6.159126 24 C 4.868166 5.629283 6.071517 6.229794 5.779766 25 C 6.116042 6.703825 6.959552 7.137221 6.835643 26 C 7.166913 7.728091 8.093879 8.394738 8.127367 27 C 8.372620 8.832745 9.065635 9.361675 9.184371 28 C 8.669428 9.043882 9.054453 9.244647 9.139901 29 C 7.830766 8.192848 8.061802 8.124720 8.018829 30 C 6.527842 6.990445 6.956075 6.995210 6.788723 31 C 10.029753 10.332843 10.260020 10.452305 10.416200 32 H 5.678989 6.343379 7.039252 6.656101 5.813239 33 H 5.513170 6.108106 5.996187 4.905781 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393327 4.393466 3.716288 2.719981 37 H 5.619810 6.447353 7.277646 7.658507 7.171681 38 H 7.203188 7.825941 8.373788 8.753983 8.435836 39 H 9.221494 9.674597 9.978319 10.340741 10.172222 40 H 8.333610 8.617178 8.309223 8.278380 8.238843 41 H 5.998305 6.449406 6.271911 6.162914 5.940943 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013459 6.460470 8.788294 8.611401 9.788184 34 H 2.957258 3.082343 4.330641 4.711495 6.048845 35 H 4.911959 5.352007 6.820726 6.401351 7.109056 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477271 6.206924 7.349716 43 H 3.055405 4.069636 6.033441 6.079954 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647950 12.780759 11.405861 33 H 11.075545 12.195841 12.177294 11.026023 9.778395 34 H 6.957546 8.235205 8.702319 8.003045 6.681375 35 H 8.179917 9.038518 8.958995 7.997408 7.017641 36 H 6.266683 7.325067 7.300057 6.200677 4.911992 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629510 9.736907 9.744165 8.637503 7.372436 43 H 8.475214 9.679305 9.902799 8.966632 7.654542 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093418 5.613455 6.080082 0.000000 35 H 10.079095 8.068073 6.990100 4.187498 0.000000 36 H 8.614024 6.907121 4.888416 3.966268 5.163313 37 H 6.629583 9.734658 9.760876 5.038969 7.636613 38 H 4.579474 11.774136 11.296483 6.834157 8.511995 39 H 2.673054 14.055448 13.177917 9.004506 9.926978 40 H 2.673625 13.260590 11.199741 8.624869 8.188789 41 H 4.594424 10.786817 8.888486 6.298084 6.382688 42 H 11.046238 5.198020 2.576386 4.787132 6.238435 43 H 11.257243 4.795942 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630415 2.244215 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093070 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880032 10.713770 8.884000 43 H 3.190408 6.906008 8.539510 10.563586 9.380936 41 42 43 41 H 0.000000 42 H 6.534156 0.000000 43 H 6.999188 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135519455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2116 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3184 1136. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001060 0.000000161 -0.000000439 2 9 0.000000659 0.000002006 -0.000000426 3 9 0.000001336 -0.000000255 0.000000626 4 8 -0.000000583 -0.000000086 -0.000000145 5 1 -0.000000499 -0.000000046 -0.000000237 6 7 0.000000750 -0.000000402 0.000000443 7 7 -0.000000018 -0.000000263 0.000000108 8 7 0.000000316 -0.000000636 0.000000351 9 7 -0.000000233 -0.000000197 -0.000000024 10 7 -0.000000513 -0.000000224 0.000000057 11 6 0.000000251 -0.000000160 0.000000115 12 6 0.000000843 -0.000000638 0.000000559 13 6 0.000000247 -0.000000839 0.000000328 14 6 0.000000112 -0.000000193 0.000000106 15 6 0.000000502 0.000000204 0.000000106 16 6 0.000000332 0.000000881 -0.000000187 17 6 0.000000622 0.000001429 -0.000000206 18 6 0.000001336 0.000001260 0.000000102 19 6 0.000001596 0.000000660 0.000000377 20 6 0.000001225 0.000000307 0.000000326 21 6 0.000000081 -0.000000261 0.000000132 22 6 -0.000000338 -0.000000117 -0.000000110 23 6 -0.000001259 0.000000105 -0.000000469 24 6 -0.000000728 -0.000000067 -0.000000284 25 6 -0.000000692 -0.000000129 -0.000000227 26 6 -0.000001194 0.000000032 -0.000000433 27 6 -0.000001141 -0.000000121 -0.000000495 28 6 -0.000000544 -0.000000182 -0.000000206 29 6 -0.000000032 -0.000000345 -0.000000001 30 6 -0.000000123 -0.000000232 0.000000065 31 6 -0.000000530 -0.000000311 -0.000000144 32 1 0.000000025 0.000000080 -0.000000014 33 1 0.000001241 -0.000000876 0.000000766 34 1 -0.000000169 0.000000926 -0.000000371 35 1 0.000001592 0.000001616 0.000000068 36 1 0.000000392 -0.000000617 0.000000346 37 1 -0.000001639 0.000000298 -0.000000731 38 1 -0.000001602 0.000000224 -0.000000677 39 1 -0.000001513 0.000000107 -0.000000607 40 1 0.000000341 -0.000000491 0.000000305 41 1 0.000000229 -0.000000420 0.000000247 42 1 0.000000608 -0.000001022 0.000000569 43 1 -0.000000223 -0.000001163 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 122 DE= -2.91D-11 DEPred=-1.07D-12 R= 2.72D+01 Trust test= 2.72D+01 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00045 0.00240 0.00261 0.00496 0.00870 Eigenvalues --- 0.01214 0.01465 0.01575 0.01641 0.01825 Eigenvalues --- 0.01866 0.01933 0.01977 0.02032 0.02120 Eigenvalues --- 0.02121 0.02146 0.02173 0.02187 0.02213 Eigenvalues --- 0.02225 0.02237 0.02259 0.02344 0.02438 Eigenvalues --- 0.02475 0.02546 0.02566 0.02602 0.02743 Eigenvalues --- 0.02931 0.03868 0.04322 0.05313 0.05673 Eigenvalues --- 0.05727 0.05934 0.06620 0.06804 0.07607 Eigenvalues --- 0.08116 0.08566 0.09230 0.10367 0.12601 Eigenvalues --- 0.13061 0.14184 0.15578 0.15819 0.15893 Eigenvalues --- 0.15963 0.16000 0.16004 0.16020 0.16116 Eigenvalues --- 0.16452 0.17536 0.19145 0.20447 0.21248 Eigenvalues --- 0.22028 0.22459 0.22885 0.22911 0.23991 Eigenvalues --- 0.24096 0.24295 0.24482 0.24694 0.24995 Eigenvalues --- 0.25398 0.25866 0.26276 0.27117 0.28572 Eigenvalues --- 0.29334 0.29883 0.31115 0.31950 0.32332 Eigenvalues --- 0.33184 0.34280 0.34520 0.34978 0.35088 Eigenvalues --- 0.35200 0.35339 0.35383 0.35428 0.35476 Eigenvalues --- 0.35522 0.35643 0.35715 0.35800 0.35919 Eigenvalues --- 0.36010 0.36237 0.36946 0.40531 0.42493 Eigenvalues --- 0.42762 0.44261 0.44487 0.46045 0.46428 Eigenvalues --- 0.46908 0.47802 0.48372 0.49518 0.49852 Eigenvalues --- 0.51498 0.51776 0.52021 0.52990 0.53868 Eigenvalues --- 0.54586 0.56388 0.57090 0.58957 0.60758 Eigenvalues --- 0.64957 0.68292 1.37053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.58239422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32738 0.67262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 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-0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000015 0.000004 NO Predicted change in Energy=-6.764188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714820 5.283733 7.309060 2 9 0 -1.130378 7.886284 3.768913 3 9 0 3.826246 9.716514 3.933252 4 8 0 3.137653 5.680852 4.877207 5 1 0 3.380830 5.430049 3.960017 6 7 0 5.335966 7.391613 0.973729 7 7 0 4.510264 5.992805 2.527552 8 7 0 5.002906 7.110397 3.114389 9 7 0 2.012571 7.549087 8.470225 10 7 0 -0.431787 9.366582 15.445803 11 6 0 4.730256 6.212087 1.245477 12 6 0 5.485303 7.930084 2.170500 13 6 0 4.930809 7.266233 4.557778 14 6 0 3.525321 6.992680 5.056353 15 6 0 2.377715 8.046679 4.914701 16 6 0 1.039997 7.523713 4.556909 17 6 0 0.084619 8.353337 4.103947 18 6 0 0.277526 9.784772 4.203498 19 6 0 1.553403 10.216478 4.185608 20 6 0 2.587005 9.398803 4.376349 21 6 0 3.030338 7.621062 6.288091 22 6 0 2.280736 6.932603 7.358751 23 6 0 1.075172 5.487430 8.887486 24 6 0 1.326174 6.745626 9.353968 25 6 0 0.940859 7.293138 10.667808 26 6 0 0.253354 6.519233 11.609346 27 6 0 -0.101850 7.047240 12.837609 28 6 0 0.228725 8.370367 13.146683 29 6 0 0.915523 9.153466 12.215213 30 6 0 1.265678 8.614947 10.988958 31 6 0 -0.136849 8.921811 14.418784 32 1 0 4.443850 5.496621 0.488055 33 1 0 5.924464 8.890479 2.396126 34 1 0 0.834947 6.468729 4.676334 35 1 0 -0.580598 10.403722 4.459077 36 1 0 3.635155 8.426722 6.690380 37 1 0 0.561150 4.674038 9.376900 38 1 0 -0.009978 5.491705 11.387305 39 1 0 -0.634242 6.439770 13.560127 40 1 0 1.171517 10.178979 12.455121 41 1 0 1.797528 9.215119 10.261755 42 1 0 5.269810 8.266269 4.808501 43 1 0 5.592495 6.534140 5.027354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958502 5.286291 0.000000 4 O 2.845359 4.930349 4.201402 0.000000 5 H 3.743406 5.140099 4.309628 0.981466 0.000000 6 N 7.595543 7.061965 4.055021 4.795459 4.072862 7 N 5.583915 6.078082 4.038550 2.739024 1.908997 8 N 5.634135 6.216718 2.974376 2.937736 2.483906 9 N 2.562965 5.665171 5.345211 4.203080 5.167633 10 N 9.353297 11.791059 12.279744 11.748222 12.726179 11 C 6.835330 6.596795 4.508035 4.001008 3.130697 12 C 6.901052 6.806180 3.008504 4.230457 3.725769 13 C 4.673591 6.143677 2.759342 2.414721 2.476152 14 C 3.357545 4.912390 2.961618 1.379591 1.914327 15 C 3.715678 3.693951 2.418643 2.485166 2.960476 16 C 3.612096 2.337290 3.600070 2.810497 3.196750 17 C 4.727873 1.344100 3.985870 4.130512 4.408099 18 C 5.654174 2.403188 3.559650 5.047413 5.352887 19 C 5.840718 3.578564 2.340826 4.853871 5.128380 20 C 5.127895 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043029 4.676837 2.908479 3.875471 23 C 1.715246 6.067845 7.070926 4.513709 5.440524 24 C 2.543586 6.207140 6.667885 4.945360 5.920056 25 C 3.989726 7.227489 7.717023 6.399721 7.376925 26 C 4.706889 8.078115 9.050446 7.371822 8.335446 27 C 6.080715 9.165321 10.091706 8.702263 9.672435 28 C 6.768577 9.488102 9.982063 9.169492 10.147713 29 C 6.299528 8.782451 8.796602 8.416842 9.385619 30 C 4.984011 7.642060 7.586365 7.033256 8.001466 31 C 8.198321 10.746124 11.237618 10.595653 11.573776 32 H 7.349764 6.895399 5.482546 4.583093 3.631661 33 H 7.407202 7.256980 2.729031 4.921767 4.570603 34 H 3.018218 2.587543 4.477516 2.442040 2.841388 35 H 6.293301 2.667598 4.490994 6.025424 6.378041 36 H 3.734814 5.615812 3.049890 3.327898 4.061972 37 H 2.445127 6.680518 8.106832 5.281977 6.153436 38 H 4.432862 8.064069 9.387680 7.233584 8.164925 39 H 6.777194 9.909916 11.104491 9.497170 10.454782 40 H 7.123241 9.273908 8.937768 9.029042 9.979990 41 H 4.917423 7.245374 6.664611 6.578779 7.519675 42 H 5.271269 6.495194 2.225567 3.351894 3.511740 43 H 4.669697 6.972015 3.800552 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149758 0.000000 10 N 15.703770 14.236834 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605107 13 C 3.609055 2.433165 1.453565 4.889107 12.317386 14 C 4.483904 2.892178 2.443018 3.775252 11.368148 15 C 4.971078 3.803241 3.318038 3.608695 10.979051 16 C 5.595710 4.301711 4.237493 4.032441 11.141379 17 C 6.188685 5.257706 5.168528 4.840269 11.398730 18 C 6.461148 5.924853 5.537839 5.119924 11.272419 19 C 5.709974 5.415865 4.763856 5.067914 11.465396 20 C 4.812839 4.326407 3.558922 4.528934 11.473751 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187373 7.245965 7.168665 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578330 2.458343 5.386331 26 C 11.819913 10.043773 9.750488 3.742930 4.826511 27 C 13.055270 11.343751 10.981963 4.878183 3.505835 28 C 13.237171 11.694029 11.181559 5.072068 2.591268 29 C 12.207186 10.805679 10.183605 4.219299 3.506762 30 C 10.879733 9.433893 8.845302 2.835123 4.828024 31 C 14.596668 13.098707 12.549408 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201316 33 H 2.148521 3.227035 2.129287 7.348260 14.523177 34 H 5.900862 4.283891 4.497032 4.116744 11.224243 35 H 7.498412 7.007414 6.620400 5.564420 11.036574 36 H 6.053454 4.900908 4.048600 2.563371 9.699525 37 H 10.039789 8.015498 8.055066 3.345832 7.735468 38 H 11.858808 9.958861 9.807666 4.102790 5.627077 39 H 13.963051 12.181273 11.888676 5.843227 3.487547 40 H 12.527346 11.279534 10.552014 4.848000 3.489234 41 H 10.105105 8.806823 8.111051 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119038 43 H 4.151258 2.777279 2.083056 5.069451 12.363607 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147450 2.693470 1.564603 0.000000 16 C 5.128739 5.061702 3.899322 2.590035 1.480202 17 C 5.859842 5.751935 4.987316 3.820589 2.451459 18 C 6.429680 5.890153 5.302980 4.367072 2.817369 19 C 5.896772 4.974746 4.499925 3.878084 2.432918 20 C 4.954902 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502063 8.398435 6.064359 4.790260 4.901979 24 C 8.810225 8.384719 6.022281 4.833920 4.744003 25 C 10.213155 9.657221 7.297458 6.185317 5.977509 26 C 11.293661 10.883731 8.494775 7.339730 7.187786 27 C 12.586670 12.074059 9.691812 8.585295 8.361793 28 C 12.905839 12.177933 9.853832 8.844152 8.514016 29 C 11.980777 11.102964 8.849886 7.920184 7.527314 30 C 10.616613 9.799973 7.524114 6.552369 6.201302 31 C 14.302704 13.513422 11.209886 10.236609 9.869979 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053928 4.431100 34 H 5.197123 5.480928 4.174465 2.767139 2.219658 35 H 7.490141 6.939138 6.342648 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208761 37 H 9.266450 9.315649 7.002667 5.729707 5.880973 38 H 11.218086 11.004240 8.614103 7.404879 7.356873 39 H 13.434296 13.015124 10.615796 9.482713 9.295022 40 H 12.411969 11.377157 9.218698 8.392536 7.928401 41 H 9.945470 8.984398 6.793450 5.917831 5.503895 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647955 22 C 3.120763 4.175544 4.701419 4.624033 3.882096 23 C 4.785560 5.663644 6.406491 6.685825 6.159126 24 C 4.868171 5.629291 6.071524 6.229798 5.779769 25 C 6.116051 6.703838 6.959565 7.137229 6.835647 26 C 7.166914 7.728094 8.093881 8.394738 8.127367 27 C 8.372624 8.832752 9.065642 9.361680 9.184373 28 C 8.669441 9.043901 9.054473 9.244662 9.139909 29 C 7.830786 8.192878 8.061833 8.124743 8.018842 30 C 6.527861 6.990473 6.956105 6.995231 6.788736 31 C 10.029767 10.332864 10.260043 10.452321 10.416209 32 H 5.678986 6.343374 7.039248 6.656097 5.813237 33 H 5.513171 6.108107 5.996188 4.905782 3.913861 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393467 3.716288 2.719981 37 H 5.619810 6.447353 7.277646 7.658507 7.171681 38 H 7.203181 7.825931 8.373778 8.753975 8.435831 39 H 9.221494 9.674598 9.978319 10.340741 10.172221 40 H 8.333635 8.617217 8.309265 8.278411 8.238861 41 H 5.998331 6.449445 6.271953 6.162945 5.940961 42 H 4.301861 5.233564 5.253074 4.242994 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344901 9.049779 9.480734 10.914476 33 H 5.013459 6.460471 8.788295 8.611401 9.788184 34 H 2.957258 3.082345 4.330642 4.711500 6.048853 35 H 4.911960 5.352010 6.820727 6.401359 7.109072 36 H 1.084771 2.124515 4.474397 3.905404 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206923 7.349713 43 H 3.055405 4.069636 6.033442 6.079952 7.350409 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250633 13.647951 12.780760 11.405862 33 H 11.075546 12.195842 12.177292 11.026020 9.778393 34 H 6.957547 8.235209 8.702330 8.003062 6.681392 35 H 8.179920 9.038527 8.959020 7.997448 7.017678 36 H 6.266683 7.325066 7.300055 6.200672 4.911988 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629511 9.736906 9.744160 8.637495 7.372428 43 H 8.475215 9.679303 9.902791 8.966618 7.654529 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093431 5.613453 6.080083 0.000000 35 H 10.079124 8.068068 6.990100 4.187498 0.000000 36 H 8.614021 6.907120 4.888417 3.966268 5.163314 37 H 6.629583 9.734658 9.760877 5.038969 7.636613 38 H 4.579474 11.774135 11.296485 6.834150 8.511984 39 H 2.673054 14.055448 13.177918 9.004507 9.926979 40 H 2.673625 13.260591 11.199737 8.624892 8.188842 41 H 4.594424 10.786818 8.888482 6.298107 6.382738 42 H 11.046232 5.198020 2.576386 4.787132 6.238436 43 H 11.257234 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328815 4.695334 2.451466 0.000000 40 H 6.509389 6.336590 4.950424 4.296916 0.000000 41 H 4.093063 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880036 10.713771 8.883989 43 H 3.190408 6.906009 8.539517 10.563587 9.380917 41 42 43 41 H 0.000000 42 H 6.534144 0.000000 43 H 6.999170 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196595 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133407818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 344. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3051 3007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 316. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3110 2927. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001063 0.000000122 -0.000000462 2 9 0.000000535 0.000001938 -0.000000433 3 9 0.000001297 -0.000000242 0.000000638 4 8 -0.000000566 -0.000000094 -0.000000204 5 1 -0.000000502 -0.000000045 -0.000000147 6 7 0.000000773 -0.000000402 0.000000369 7 7 -0.000000055 -0.000000290 0.000000076 8 7 0.000000387 -0.000000580 0.000000313 9 7 -0.000000269 -0.000000205 -0.000000045 10 7 -0.000000466 -0.000000367 -0.000000215 11 6 0.000000217 -0.000000168 0.000000159 12 6 0.000000839 -0.000000691 0.000000645 13 6 0.000000164 -0.000000822 0.000000379 14 6 0.000000061 -0.000000249 0.000000043 15 6 0.000000500 0.000000276 0.000000038 16 6 0.000000303 0.000000900 -0.000000179 17 6 0.000000808 0.000001471 -0.000000164 18 6 0.000001334 0.000001191 0.000000110 19 6 0.000001623 0.000000760 0.000000360 20 6 0.000001197 0.000000266 0.000000328 21 6 0.000000077 -0.000000326 0.000000233 22 6 -0.000000323 -0.000000132 -0.000000084 23 6 -0.000001179 0.000000154 -0.000000520 24 6 -0.000000725 -0.000000022 -0.000000279 25 6 -0.000000670 -0.000000075 -0.000000225 26 6 -0.000001133 0.000000030 -0.000000439 27 6 -0.000001057 0.000000096 -0.000000379 28 6 -0.000000612 -0.000000216 -0.000000100 29 6 -0.000000182 -0.000000368 0.000000147 30 6 -0.000000180 -0.000000309 0.000000030 31 6 -0.000000505 -0.000000229 -0.000000108 32 1 0.000000026 0.000000100 -0.000000029 33 1 0.000001237 -0.000000878 0.000000766 34 1 -0.000000165 0.000000937 -0.000000391 35 1 0.000001602 0.000001643 0.000000088 36 1 0.000000401 -0.000000597 0.000000339 37 1 -0.000001649 0.000000264 -0.000000735 38 1 -0.000001544 0.000000167 -0.000000664 39 1 -0.000001446 0.000000087 -0.000000609 40 1 0.000000276 -0.000000502 0.000000257 41 1 0.000000192 -0.000000386 0.000000196 42 1 0.000000613 -0.000001011 0.000000573 43 1 -0.000000169 -0.000001197 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000056 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 123 DE= -3.64D-12 DEPred=-6.76D-12 R= 5.38D-01 Trust test= 5.38D-01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00045 0.00167 0.00244 0.00320 0.00858 Eigenvalues --- 0.01216 0.01498 0.01589 0.01632 0.01824 Eigenvalues --- 0.01885 0.01937 0.01979 0.02025 0.02119 Eigenvalues --- 0.02122 0.02144 0.02173 0.02186 0.02213 Eigenvalues --- 0.02224 0.02237 0.02254 0.02333 0.02440 Eigenvalues --- 0.02492 0.02550 0.02563 0.02603 0.02741 Eigenvalues --- 0.02919 0.03855 0.04738 0.05266 0.05677 Eigenvalues --- 0.05759 0.05953 0.06636 0.06808 0.07610 Eigenvalues --- 0.08138 0.08564 0.09228 0.10452 0.12685 Eigenvalues --- 0.13277 0.14244 0.15640 0.15838 0.15936 Eigenvalues --- 0.15963 0.16001 0.16010 0.16020 0.16138 Eigenvalues --- 0.16565 0.17554 0.19101 0.20487 0.21247 Eigenvalues --- 0.22046 0.22610 0.22905 0.23015 0.24010 Eigenvalues --- 0.24095 0.24293 0.24521 0.24710 0.24995 Eigenvalues --- 0.25416 0.25864 0.26299 0.27669 0.28660 Eigenvalues --- 0.29434 0.29868 0.31511 0.32302 0.32362 Eigenvalues --- 0.33195 0.34280 0.34545 0.34992 0.35112 Eigenvalues --- 0.35246 0.35343 0.35384 0.35451 0.35483 Eigenvalues --- 0.35522 0.35638 0.35757 0.35801 0.36008 Eigenvalues --- 0.36016 0.36248 0.36944 0.40515 0.42506 Eigenvalues --- 0.42762 0.44288 0.45431 0.46039 0.46486 Eigenvalues --- 0.46908 0.47877 0.48426 0.49521 0.50808 Eigenvalues --- 0.51530 0.51766 0.52624 0.53001 0.54284 Eigenvalues --- 0.56048 0.56398 0.58823 0.58976 0.61994 Eigenvalues --- 0.65034 0.68289 1.36219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.13394233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47381 0.52619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98390 R26 2.53969 0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.561388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714878 5.283708 7.309076 2 9 0 -1.130384 7.886330 3.768998 3 9 0 3.826263 9.716511 3.933258 4 8 0 3.137651 5.680847 4.877194 5 1 0 3.380828 5.430043 3.960004 6 7 0 5.335924 7.391611 0.973702 7 7 0 4.510253 5.992792 2.527533 8 7 0 5.002897 7.110385 3.114367 9 7 0 2.012593 7.549076 8.470224 10 7 0 -0.431877 9.366610 15.445754 11 6 0 4.730226 6.212079 1.245455 12 6 0 5.485275 7.930078 2.170474 13 6 0 4.930817 7.266216 4.557756 14 6 0 3.525333 6.992670 5.056346 15 6 0 2.377734 8.046680 4.914716 16 6 0 1.040005 7.523730 4.556943 17 6 0 0.084625 8.353368 4.104011 18 6 0 0.277548 9.784800 4.203576 19 6 0 1.553429 10.216495 4.185662 20 6 0 2.587027 9.398807 4.376374 21 6 0 3.030372 7.621046 6.288095 22 6 0 2.280772 6.932587 7.358757 23 6 0 1.075220 5.487410 8.887497 24 6 0 1.326201 6.745614 9.353970 25 6 0 0.940865 7.293133 10.667800 26 6 0 0.253376 6.519223 11.609345 27 6 0 -0.101852 7.047239 12.837598 28 6 0 0.228683 8.370379 13.146655 29 6 0 0.915467 9.153483 12.215178 30 6 0 1.265646 8.614955 10.988933 31 6 0 -0.136917 8.921833 14.418744 32 1 0 4.443813 5.496615 0.488035 33 1 0 5.924432 8.890477 2.396096 34 1 0 0.834948 6.468746 4.676360 35 1 0 -0.580564 10.403756 4.459180 36 1 0 3.635198 8.426700 6.690382 37 1 0 0.561204 4.674015 9.376913 38 1 0 -0.009927 5.491685 11.387318 39 1 0 -0.634233 6.439765 13.560121 40 1 0 1.171431 10.179007 12.455072 41 1 0 1.797485 9.215131 10.261726 42 1 0 5.269827 8.266248 4.808481 43 1 0 5.592504 6.534116 5.027321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234626 0.000000 3 F 5.958509 5.286292 0.000000 4 O 2.845356 4.930352 4.201403 0.000000 5 H 3.743406 5.140123 4.309633 0.981466 0.000000 6 N 7.595537 7.061980 4.055022 4.795452 4.072855 7 N 5.583912 6.078117 4.038562 2.739024 1.908994 8 N 5.634128 6.216733 2.974381 2.937734 2.483900 9 N 2.562965 5.665119 5.345207 4.203082 5.167635 10 N 9.353298 11.790919 12.279729 11.748227 12.726183 11 C 6.835327 6.596827 4.508045 4.001003 3.130692 12 C 6.901043 6.806183 3.008499 4.230451 3.725761 13 C 4.673581 6.143682 2.759345 2.414721 2.476147 14 C 3.357542 4.912392 2.961620 1.379591 1.914328 15 C 3.715690 3.693951 2.418642 2.485166 2.960484 16 C 3.612116 2.337290 3.600070 2.810498 3.196766 17 C 4.727893 1.344100 3.985871 4.130514 4.408120 18 C 5.654191 2.403189 3.559650 5.047413 5.352904 19 C 5.840733 3.578565 2.340826 4.853872 5.128395 20 C 5.127906 4.059019 1.353881 3.791733 4.068732 21 C 2.869856 4.871151 3.251104 2.401358 3.216104 22 C 1.743991 5.043014 4.676839 2.908479 3.875472 23 C 1.715246 6.067828 7.070927 4.513709 5.440524 24 C 2.543586 6.207089 6.667883 4.945362 5.920058 25 C 3.989726 7.227408 7.717017 6.399723 7.376927 26 C 4.706889 8.078046 9.050442 7.371824 8.335448 27 C 6.080716 9.165231 10.091698 8.702266 9.672438 28 C 6.768578 9.487983 9.982051 9.169496 10.147717 29 C 6.299528 8.782320 8.796587 8.416847 9.385623 30 C 4.984011 7.641945 7.586353 7.033260 8.001469 31 C 8.198322 10.745992 11.237604 10.595658 11.573780 32 H 7.349763 6.895442 5.482558 4.583090 3.631658 33 H 7.407192 7.256968 2.729013 4.921759 4.570594 34 H 3.018242 2.587543 4.477515 2.442040 2.841403 35 H 6.293318 2.667600 4.490993 6.025423 6.378058 36 H 3.734811 5.615804 3.049894 3.327899 4.061973 37 H 2.445126 6.680505 8.106834 5.281975 6.153435 38 H 4.432862 8.064028 9.387680 7.233585 8.164926 39 H 6.777194 9.909834 11.104485 9.497173 10.454784 40 H 7.123241 9.273759 8.937749 9.029048 9.979994 41 H 4.917424 7.245250 6.664596 6.578784 7.519679 42 H 5.271260 6.495195 2.225568 3.351895 3.511737 43 H 4.669679 6.972021 3.800555 2.603250 2.692518 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631433 6.149763 0.000000 10 N 15.703771 14.236844 13.663470 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320801 2.198008 1.339970 7.203578 14.605114 13 C 3.609055 2.433164 1.453565 4.889115 12.317412 14 C 4.483901 2.892182 2.443017 3.775253 11.368153 15 C 4.971075 3.803253 3.318039 3.608681 10.979021 16 C 5.595712 4.301732 4.237499 4.032411 11.141312 17 C 6.188695 5.257736 5.168539 4.840223 11.398621 18 C 6.461161 5.924882 5.537851 5.119876 11.272299 19 C 5.709985 5.415890 4.763866 5.067882 11.465313 20 C 4.812842 4.326425 3.558928 4.528917 11.473708 21 C 5.797498 4.356958 3.771496 2.408888 9.944690 22 C 7.093207 5.403196 5.045436 1.298976 8.870313 23 C 9.187367 7.245964 7.168662 2.302879 7.767257 24 C 9.312576 7.570017 7.251469 1.377567 6.860779 25 C 10.644331 8.983060 8.578337 2.458342 5.386331 26 C 11.819909 10.043777 9.750492 3.742930 4.826511 27 C 13.055268 11.343756 10.981970 4.878183 3.505835 28 C 13.237170 11.694037 11.181570 5.072068 2.591268 29 C 12.207187 10.805689 10.183619 4.219299 3.506762 30 C 10.879733 9.433902 8.845314 2.835123 4.828024 31 C 14.596668 13.098716 12.549422 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201314 33 H 2.148521 3.227035 2.129287 7.348256 14.523186 34 H 5.900859 4.283906 4.497035 4.116718 11.224184 35 H 7.498426 7.007444 6.620411 5.564363 11.036421 36 H 6.053453 4.900912 4.048601 2.563379 9.699540 37 H 10.039782 8.015495 8.055062 3.345831 7.735469 38 H 11.858804 9.958862 9.807667 4.102789 5.627076 39 H 13.963048 12.181277 11.888681 5.843227 3.487547 40 H 12.527347 11.279546 10.552030 4.848000 3.489235 41 H 10.105106 8.806834 8.111065 2.455909 5.645099 42 H 3.933813 3.308818 2.068162 4.953007 12.119068 43 H 4.151259 2.777272 2.083055 5.069466 12.363653 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481778 2.539144 0.000000 14 C 4.072343 3.612252 1.516180 0.000000 15 C 4.729001 4.147441 2.693469 1.564602 0.000000 16 C 5.128753 5.061697 3.899324 2.590035 1.480201 17 C 5.859869 5.751935 4.987319 3.820590 2.451458 18 C 6.429708 5.890154 5.302982 4.367071 2.817368 19 C 5.896796 4.974746 4.499927 3.878085 2.432919 20 C 4.954916 3.927213 3.173987 2.670632 1.470328 21 C 5.504808 4.803838 2.594546 1.468690 1.579010 22 C 6.625060 6.179168 3.870355 2.617946 2.687740 23 C 8.502059 8.398429 6.064357 4.790259 4.901979 24 C 8.810224 8.384716 6.022287 4.833921 4.743993 25 C 10.213154 9.657221 7.297471 6.185320 5.977492 26 C 11.293660 10.883730 8.494784 7.339732 7.187774 27 C 12.586669 12.074060 9.691826 8.585298 8.361776 28 C 12.905840 12.177938 9.853853 8.844156 8.513990 29 C 11.980779 11.102970 8.849911 7.920189 7.527283 30 C 10.616614 9.799977 7.524135 6.552373 6.201274 31 C 14.302706 13.513428 11.209910 10.236613 9.869951 32 H 1.080558 3.136397 4.464447 4.894001 5.510628 33 H 3.150225 1.079874 2.880671 4.053920 4.431083 34 H 5.197131 5.480921 4.174466 2.767138 2.219657 35 H 7.490171 6.939139 6.342648 5.371266 3.809835 36 H 5.979202 4.909071 2.751989 2.176830 2.208760 37 H 9.266445 9.315642 7.002663 5.729705 5.880974 38 H 11.218084 11.004237 8.614106 7.404879 7.356868 39 H 13.434294 13.015125 10.615808 9.482715 9.295007 40 H 12.411972 11.377165 9.218727 8.392541 7.928364 41 H 9.945473 8.984404 6.793476 5.917836 5.503861 42 H 4.148003 2.668053 1.085291 2.174098 2.902361 43 H 3.892267 3.181475 1.092836 2.117619 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639681 3.739511 4.074934 3.652114 2.647955 22 C 3.120756 4.175531 4.701404 4.624026 3.882093 23 C 4.785555 5.663632 6.406478 6.685819 6.159125 24 C 4.868145 5.629249 6.071481 6.229771 5.779756 25 C 6.116010 6.703773 6.959496 7.137184 6.835624 26 C 7.166882 7.728040 8.093825 8.394702 8.127349 27 C 8.372581 8.832683 9.065568 9.361631 9.184348 28 C 8.669383 9.043807 9.054371 9.244592 9.139873 29 C 7.830719 8.192772 8.061716 8.124661 8.018799 30 C 6.527801 6.990379 6.956001 6.995159 6.788697 31 C 10.029704 10.332761 10.259930 10.452243 10.416169 32 H 5.679007 6.343409 7.039285 6.656127 5.813256 33 H 5.513155 6.108093 5.996173 4.905765 3.913843 34 H 1.081342 2.107693 3.395649 3.847418 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478785 4.393320 4.393456 3.716282 2.719979 37 H 5.619807 6.447345 7.277637 7.658504 7.171681 38 H 7.203165 7.825901 8.373747 8.753957 8.435823 39 H 9.221457 9.674536 9.978253 10.340698 10.172200 40 H 8.333559 8.617095 8.309128 8.278313 8.238810 41 H 5.998263 6.449339 6.271835 6.162860 5.940916 42 H 4.301860 5.233564 5.253071 4.242992 2.943947 43 H 4.682503 5.873577 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889975 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953694 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703384 4.228931 32 H 6.336539 7.344902 9.049777 9.480733 10.914474 33 H 5.013451 6.460464 8.788287 8.611397 9.788183 34 H 2.957257 3.082339 4.330638 4.711477 6.048817 35 H 4.911951 5.351991 6.820709 6.401306 7.108986 36 H 1.084771 2.124517 4.474397 3.905409 4.936017 37 H 4.931792 3.482960 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477271 6.206931 7.349728 43 H 3.055403 4.069636 6.033440 6.079964 7.350432 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928497 13.250631 13.647949 12.780759 11.405861 33 H 11.075544 12.195843 12.177297 11.026027 9.778397 34 H 6.957518 8.235172 8.702279 8.003004 6.681340 35 H 8.179848 9.038432 8.958891 7.997299 7.017548 36 H 6.266689 7.325075 7.300067 6.200687 4.912002 37 H 2.912611 4.248314 5.290050 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629522 9.736922 9.744184 8.637523 7.372453 43 H 8.475232 9.679329 9.902829 8.966663 7.654568 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093375 5.613467 6.080068 0.000000 35 H 10.078980 8.068109 6.990085 4.187499 0.000000 36 H 8.614035 6.907124 4.888411 3.966267 5.163299 37 H 6.629584 9.734654 9.760869 5.038968 7.636600 38 H 4.579475 11.774133 11.296480 6.834137 8.511943 39 H 2.673054 14.055445 13.177918 9.004474 9.926894 40 H 2.673625 13.260590 11.199746 8.624826 8.188668 41 H 4.594424 10.786819 8.888488 6.298050 6.382592 42 H 11.046259 5.198021 2.576386 4.787131 6.238431 43 H 11.257277 4.795938 3.547669 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630420 2.244215 0.000000 39 H 8.328822 4.695335 2.451466 0.000000 40 H 6.509407 6.336590 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880040 10.713784 8.884023 43 H 3.190405 6.906005 8.539523 10.563608 9.380970 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999214 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196610 0.0637310 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0143972546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000013 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2422 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1871 37. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000995 0.000000309 -0.000000493 2 9 0.000000824 0.000002166 -0.000000411 3 9 0.000001521 -0.000000189 0.000000530 4 8 -0.000000462 -0.000000106 0.000000271 5 1 -0.000000557 -0.000000022 -0.000000536 6 7 0.000000675 -0.000000505 0.000000928 7 7 -0.000000090 -0.000000418 0.000000084 8 7 0.000000190 -0.000000685 0.000000558 9 7 -0.000000173 -0.000000139 -0.000000078 10 7 -0.000000606 -0.000000070 0.000000373 11 6 0.000000413 0.000000176 -0.000000178 12 6 0.000001022 -0.000000569 -0.000000067 13 6 0.000000445 -0.000000839 0.000000359 14 6 -0.000000086 -0.000000323 0.000000219 15 6 0.000000377 0.000000214 0.000000393 16 6 0.000000477 0.000000722 -0.000000214 17 6 0.000000450 0.000001151 -0.000000226 18 6 0.000001419 0.000001575 -0.000000022 19 6 0.000001504 0.000000440 0.000000472 20 6 0.000001081 0.000000327 0.000000379 21 6 0.000000169 -0.000000118 -0.000000222 22 6 -0.000000547 -0.000000159 -0.000000112 23 6 -0.000001402 -0.000000006 -0.000000419 24 6 -0.000000712 -0.000000168 -0.000000283 25 6 -0.000000734 -0.000000241 -0.000000269 26 6 -0.000001278 0.000000029 -0.000000230 27 6 -0.000001078 -0.000000125 -0.000000604 28 6 -0.000000541 0.000000017 -0.000000116 29 6 -0.000000136 -0.000000572 -0.000000023 30 6 -0.000000096 0.000000088 0.000000192 31 6 -0.000000332 -0.000000618 -0.000000676 32 1 0.000000007 0.000000041 0.000000061 33 1 0.000001248 -0.000000930 0.000000769 34 1 -0.000000175 0.000001054 -0.000000333 35 1 0.000001522 0.000001561 0.000000040 36 1 0.000000432 -0.000000685 0.000000413 37 1 -0.000001623 0.000000353 -0.000000680 38 1 -0.000001552 0.000000206 -0.000000686 39 1 -0.000001492 0.000000103 -0.000000602 40 1 0.000000353 -0.000000468 0.000000304 41 1 0.000000216 -0.000000451 0.000000244 42 1 0.000000596 -0.000000995 0.000000546 43 1 -0.000000273 -0.000001130 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002166 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000089 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 26 124 DE= 5.87D-11 DEPred=-3.56D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00045 0.00242 0.00281 0.00440 0.00888 Eigenvalues --- 0.01219 0.01489 0.01591 0.01633 0.01827 Eigenvalues --- 0.01884 0.01955 0.01978 0.02040 0.02121 Eigenvalues --- 0.02124 0.02145 0.02173 0.02186 0.02212 Eigenvalues --- 0.02226 0.02237 0.02262 0.02349 0.02447 Eigenvalues --- 0.02489 0.02553 0.02563 0.02603 0.02744 Eigenvalues --- 0.02913 0.03865 0.04729 0.05289 0.05676 Eigenvalues --- 0.05756 0.05949 0.06635 0.06808 0.07607 Eigenvalues --- 0.08131 0.08556 0.09228 0.10420 0.12722 Eigenvalues --- 0.13205 0.14209 0.15636 0.15837 0.15929 Eigenvalues --- 0.15963 0.16001 0.16008 0.16020 0.16130 Eigenvalues --- 0.16526 0.17550 0.19121 0.20451 0.21248 Eigenvalues --- 0.22043 0.22585 0.22907 0.22984 0.24012 Eigenvalues --- 0.24098 0.24298 0.24530 0.24720 0.24995 Eigenvalues --- 0.25412 0.25866 0.26274 0.27515 0.28625 Eigenvalues --- 0.29369 0.29873 0.31376 0.32180 0.32326 Eigenvalues --- 0.33193 0.34277 0.34512 0.34989 0.35103 Eigenvalues --- 0.35227 0.35339 0.35385 0.35444 0.35478 Eigenvalues --- 0.35523 0.35640 0.35740 0.35800 0.35967 Eigenvalues --- 0.36009 0.36244 0.36945 0.40515 0.42509 Eigenvalues --- 0.42762 0.44269 0.45267 0.46038 0.46436 Eigenvalues --- 0.46912 0.47898 0.48435 0.49541 0.50576 Eigenvalues --- 0.51524 0.51766 0.52383 0.53014 0.54293 Eigenvalues --- 0.55572 0.56387 0.58229 0.58963 0.61468 Eigenvalues --- 0.64977 0.68295 1.36196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.19762432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.52784502D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013699 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 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24134 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55847 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77851 R25 2.98390 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64279 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70961 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55330 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92642 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00001 0.00001 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00539 A24 2.12777 0.00000 0.00000 -0.00001 -0.00001 2.12776 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00001 -0.00001 2.03392 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15106 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00001 0.00001 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10113 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00001 -0.00001 2.06383 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17438 A40 2.13705 0.00000 0.00000 -0.00001 -0.00001 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 -0.00001 -0.00001 2.11704 A43 2.10206 -0.00000 0.00000 0.00001 0.00001 2.10207 A44 2.18887 -0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02738 A46 2.14872 -0.00000 0.00000 0.00001 0.00001 2.14873 A47 1.93137 0.00000 0.00000 0.00001 0.00001 1.93137 A48 1.93936 -0.00000 0.00000 -0.00001 -0.00001 1.93935 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19524 A51 2.09871 0.00000 0.00000 -0.00001 -0.00001 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10052 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24858 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00001 -0.00001 3.12656 D3 -0.00854 -0.00000 0.00000 -0.00001 -0.00001 -0.00855 D4 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13886 D5 -0.81196 -0.00000 0.00000 -0.00005 -0.00005 -0.81201 D6 1.73868 -0.00000 0.00000 -0.00006 -0.00006 1.73863 D7 2.95993 -0.00000 0.00000 -0.00006 -0.00006 2.95987 D8 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D13 3.12692 0.00000 0.00000 0.00001 0.00001 3.12693 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 -0.00001 -0.00001 -3.13009 D19 0.00831 -0.00000 0.00000 -0.00002 -0.00002 0.00829 D20 -0.87346 0.00000 0.00000 0.00003 0.00003 -0.87343 D21 -3.02866 -0.00000 0.00000 0.00003 0.00003 -3.02863 D22 1.18402 0.00000 0.00000 0.00003 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-0.00002 -0.00002 -0.20898 D60 -2.56304 -0.00000 0.00000 -0.00002 -0.00002 -2.56305 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00001 -0.00001 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00001 -0.00001 -0.20270 D65 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84299 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00001 0.00001 -0.26245 D72 2.68275 0.00000 0.00000 0.00001 0.00001 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75476 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00010 -0.00010 -0.10112 D76 3.01428 -0.00000 0.00000 -0.00011 -0.00011 3.01417 D77 1.23579 -0.00000 0.00000 -0.00009 -0.00009 1.23569 D78 -1.93210 -0.00000 0.00000 -0.00011 -0.00011 -1.93220 D79 -2.69640 -0.00000 0.00000 -0.00009 -0.00009 -2.69649 D80 0.41890 -0.00000 0.00000 -0.00010 -0.00010 0.41880 D81 0.00601 0.00000 0.00000 0.00001 0.00001 0.00603 D82 -3.13554 0.00000 0.00000 0.00002 0.00002 -3.13552 D83 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14117 D84 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D85 -3.13152 0.00000 0.00000 0.00015 0.00015 -3.13138 D86 0.01009 -0.00000 0.00000 0.00014 0.00014 0.01023 D87 0.01003 -0.00000 0.00000 0.00014 0.00014 0.01017 D88 -3.13154 -0.00000 0.00000 0.00013 0.00013 -3.13141 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00001 0.00001 0.00127 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14036 0.00000 0.00000 0.00002 0.00002 -3.14034 D93 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00002 -0.00002 3.14037 D100 -0.00077 -0.00000 0.00000 -0.00001 -0.00001 -0.00078 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000607 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-5.709525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714629 5.283782 7.309005 2 9 0 -1.130346 7.886280 3.768705 3 9 0 3.826269 9.716517 3.933295 4 8 0 3.137621 5.680850 4.877218 5 1 0 3.380794 5.430054 3.960025 6 7 0 5.336066 7.391609 0.973796 7 7 0 4.510271 5.992819 2.527587 8 7 0 5.002920 7.110396 3.114445 9 7 0 2.012512 7.549093 8.470223 10 7 0 -0.431588 9.366524 15.445906 11 6 0 4.730315 6.212097 1.245520 12 6 0 5.485374 7.930071 2.170574 13 6 0 4.930786 7.266228 4.557831 14 6 0 3.525284 6.992678 5.056368 15 6 0 2.377687 8.046686 4.914672 16 6 0 1.039985 7.523719 4.556823 17 6 0 0.084632 8.353336 4.103797 18 6 0 0.277536 9.784773 4.203339 19 6 0 1.553413 10.216482 4.185516 20 6 0 2.587002 9.398804 4.376321 21 6 0 3.030265 7.621071 6.288085 22 6 0 2.280630 6.932623 7.358731 23 6 0 1.075011 5.487476 8.887443 24 6 0 1.326089 6.745645 9.353957 25 6 0 0.940834 7.293140 10.667821 26 6 0 0.253471 6.519192 11.609426 27 6 0 -0.101677 7.047186 12.837711 28 6 0 0.228816 8.370342 13.146743 29 6 0 0.915477 9.153484 12.215208 30 6 0 1.265576 8.614977 10.988931 31 6 0 -0.136695 8.921769 14.418868 32 1 0 4.443917 5.496641 0.488087 33 1 0 5.924550 8.890455 2.396222 34 1 0 0.834926 6.468736 4.676248 35 1 0 -0.580605 10.403724 4.458859 36 1 0 3.635073 8.426729 6.690393 37 1 0 0.560944 4.674103 9.376842 38 1 0 -0.009783 5.491634 11.387425 39 1 0 -0.633957 6.439680 13.560282 40 1 0 1.171411 10.179019 12.455084 41 1 0 1.797324 9.215181 10.261679 42 1 0 5.269781 8.266263 4.808566 43 1 0 5.592459 6.534132 5.027422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234558 0.000000 3 F 5.958488 5.286293 0.000000 4 O 2.845375 4.930341 4.201409 0.000000 5 H 3.743417 5.140042 4.309632 0.981465 0.000000 6 N 7.595566 7.061919 4.055036 4.795473 4.072880 7 N 5.583933 6.078003 4.038540 2.739025 1.909006 8 N 5.634156 6.216671 2.974372 2.937739 2.483919 9 N 2.562966 5.665291 5.345199 4.203081 5.167631 10 N 9.353298 11.791370 12.279742 11.748218 12.726174 11 C 6.835348 6.596718 4.508037 4.001016 3.130709 12 C 6.901075 6.806151 3.008522 4.230468 3.725786 13 C 4.673620 6.143656 2.759334 2.414720 2.476163 14 C 3.357554 4.912381 2.961619 1.379590 1.914325 15 C 3.715658 3.693950 2.418642 2.485172 2.960462 16 C 3.612058 2.337289 3.600074 2.810497 3.196715 17 C 4.727833 1.344098 3.985872 4.130508 4.408053 18 C 5.654142 2.403189 3.559647 5.047414 5.352849 19 C 5.840694 3.578567 2.340823 4.853878 5.128359 20 C 5.127873 4.059015 1.353882 3.791736 4.068709 21 C 2.869860 4.871170 3.251085 2.401359 3.216098 22 C 1.743992 5.043065 4.676823 2.908483 3.875470 23 C 1.715245 6.067894 7.070911 4.513719 5.440531 24 C 2.543587 6.207267 6.667875 4.945364 5.920058 25 C 3.989727 7.227683 7.717016 6.399722 7.376925 26 C 4.706892 8.078415 9.050456 7.371822 8.335448 27 C 6.080720 9.165649 10.091716 8.702263 9.672436 28 C 6.768580 9.488374 9.982058 9.169491 10.147711 29 C 6.299529 8.782632 8.796579 8.416841 9.385614 30 C 4.984010 7.642193 7.586339 7.033256 8.001462 31 C 8.198323 10.746420 11.237613 10.595649 11.573772 32 H 7.349779 6.895305 5.482546 4.583101 3.631669 33 H 7.407224 7.256971 2.729057 4.921776 4.570619 34 H 3.018179 2.587539 4.477521 2.442039 2.841351 35 H 6.293269 2.667593 4.490992 6.025427 6.378002 36 H 3.734823 5.615832 3.049868 3.327899 4.061973 37 H 2.445127 6.680550 8.106817 5.281990 6.153447 38 H 4.432866 8.064421 9.387704 7.233585 8.164929 39 H 6.777199 9.910300 11.104511 9.497169 10.454784 40 H 7.123240 9.274045 8.937733 9.029039 9.979983 41 H 4.917420 7.245409 6.664563 6.578777 7.519668 42 H 5.271290 6.495177 2.225548 3.351892 3.511748 43 H 4.669750 6.972000 3.800542 2.603244 2.692543 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184592 1.355022 0.000000 9 N 8.201660 6.631419 6.149745 0.000000 10 N 15.703761 14.236813 13.663416 7.611625 0.000000 11 C 1.353520 1.319166 2.091443 7.833923 15.435240 12 C 1.320800 2.198007 1.339970 7.203575 14.605077 13 C 3.609055 2.433166 1.453565 4.889085 12.317325 14 C 4.483913 2.892171 2.443017 3.775246 11.368135 15 C 4.971080 3.803217 3.318027 3.608725 10.979112 16 C 5.595699 4.301667 4.237469 4.032512 11.141525 17 C 6.188649 5.257638 5.168488 4.840372 11.398968 18 C 6.461107 5.924788 5.537801 5.120030 11.272671 19 C 5.709949 5.415817 4.763828 5.067983 11.465559 20 C 4.812833 4.326375 3.558905 4.528963 11.473825 21 C 5.797503 4.356945 3.771492 2.408885 9.944683 22 C 7.093218 5.403192 5.045437 1.298976 8.870311 23 C 9.187389 7.245975 7.168671 2.302878 7.767258 24 C 9.312587 7.570013 7.251458 1.377567 6.860779 25 C 10.644336 8.983047 8.578312 2.458341 5.386331 26 C 11.819920 10.043765 9.750461 3.742929 4.826509 27 C 13.055273 11.343739 10.981932 4.878182 3.505831 28 C 13.237166 11.694014 11.181527 5.072067 2.591267 29 C 12.207176 10.805663 10.183580 4.219297 3.506762 30 C 10.879726 9.433880 8.845283 2.835121 4.828024 31 C 14.596659 13.098687 12.549371 6.472226 1.157401 32 H 2.150058 2.100037 3.132802 8.592950 16.201324 33 H 2.148523 3.227033 2.129285 7.348250 14.523133 34 H 5.900856 4.283853 4.497013 4.116811 11.224383 35 H 7.498366 7.007347 6.620363 5.564550 11.036902 36 H 6.053456 4.900902 4.048597 2.563347 9.699483 37 H 10.039811 8.015515 8.055079 3.345830 7.735469 38 H 11.858822 9.958855 9.807639 4.102789 5.627074 39 H 13.963058 12.181262 11.888640 5.843227 3.487541 40 H 12.527329 11.279515 10.551988 4.847997 3.489237 41 H 10.105092 8.806809 8.111038 2.455905 5.645101 42 H 3.933812 3.308817 2.068161 4.952965 12.118960 43 H 4.151252 2.777288 2.083056 5.069423 12.363511 11 12 13 14 15 11 C 0.000000 12 C 2.092194 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612266 1.516181 0.000000 15 C 4.728980 4.147456 2.693467 1.564605 0.000000 16 C 5.128705 5.061698 3.899312 2.590031 1.480202 17 C 5.859780 5.751914 4.987300 3.820584 2.451459 18 C 6.429615 5.890130 5.302968 4.367072 2.817371 19 C 5.896726 4.974734 4.499919 3.878089 2.432923 20 C 4.954877 3.927220 3.173981 2.670633 1.470327 21 C 5.504801 4.803846 2.594547 1.468689 1.579009 22 C 6.625063 6.179179 3.870357 2.617946 2.687746 23 C 8.502077 8.398446 6.064363 4.790261 4.901982 24 C 8.810232 8.384719 6.022265 4.833917 4.744030 25 C 10.213157 9.657211 7.297426 6.185310 5.977550 26 C 11.293670 10.883718 8.494724 7.339722 7.187855 27 C 12.586676 12.074040 9.691754 8.585285 8.361866 28 C 12.905837 12.177912 9.853781 8.844141 8.514071 29 C 11.980768 11.102944 8.849851 7.920174 7.527343 30 C 10.616605 9.799959 7.524090 6.552361 6.201320 31 C 14.302699 13.513394 11.209828 10.236595 9.870037 32 H 1.080558 3.136396 4.464448 4.893997 5.510598 33 H 3.150225 1.079875 2.880665 4.053938 4.431114 34 H 5.197096 5.480928 4.174456 2.767134 2.219659 35 H 7.490070 6.939115 6.342643 5.371273 3.809841 36 H 5.979196 4.909077 2.751991 2.176831 2.208764 37 H 9.266470 9.315666 7.002678 5.729711 5.880972 38 H 11.218103 11.004229 8.614044 7.404871 7.356958 39 H 13.434306 13.015104 10.615728 9.482702 9.295109 40 H 12.411954 11.377134 9.218669 8.392525 7.928415 41 H 9.945455 8.984387 6.793445 5.917823 5.503880 42 H 4.148002 2.668053 1.085291 2.174096 2.902357 43 H 3.892273 3.181461 1.092837 2.117620 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447803 0.000000 19 C 2.766307 2.373881 1.347054 0.000000 20 C 2.437578 2.725642 2.347877 1.331657 0.000000 21 C 2.639689 3.739529 4.074959 3.652130 2.647954 22 C 3.120782 4.175574 4.701451 4.624054 3.882098 23 C 4.785580 5.663680 6.406524 6.685842 6.159126 24 C 4.868239 5.629393 6.071625 6.229862 5.779794 25 C 6.116150 6.703992 6.959722 7.137329 6.835691 26 C 7.167069 7.728328 8.094116 8.394894 8.127444 27 C 8.372788 8.833006 9.065902 9.361851 9.184456 28 C 8.669573 9.044111 9.054693 9.244804 9.139972 29 C 7.830868 8.193017 8.061981 8.124832 8.018874 30 C 6.527920 6.990576 6.956213 6.995293 6.788753 31 C 10.029907 10.333092 10.260282 10.452476 10.416278 32 H 5.678945 6.343298 7.039170 6.656042 5.813207 33 H 5.513178 6.108105 5.996186 4.905788 3.913877 34 H 1.081342 2.107690 3.395649 3.847421 3.427102 35 H 3.306106 2.184651 1.088484 2.159586 3.324216 36 H 3.478797 4.393347 4.393493 3.716307 2.719984 37 H 5.619819 6.447374 7.277665 7.658514 7.171675 38 H 7.203367 7.826205 8.374048 8.754157 8.435926 39 H 9.221686 9.674893 9.978620 10.340942 10.172322 40 H 8.333691 8.617319 8.309376 8.278471 8.238874 41 H 5.998332 6.449465 6.271976 6.162943 5.940939 42 H 4.301850 5.233550 5.253064 4.242987 2.943941 43 H 4.682496 5.873563 6.284441 5.530136 4.202744 21 22 23 24 25 21 C 0.000000 22 C 1.477226 0.000000 23 C 3.889975 2.424650 0.000000 24 C 3.615267 2.219693 1.365161 0.000000 25 C 4.863677 3.588190 2.539326 1.474589 0.000000 26 C 6.102573 4.727442 3.024658 2.507774 1.399316 27 C 7.282583 5.975596 4.407030 3.777034 2.419865 28 C 7.446524 6.306986 5.212351 4.269529 2.795065 29 C 6.476991 5.511918 4.953694 3.762054 2.419902 30 C 5.118587 4.127833 3.772775 2.484190 1.398507 31 C 8.822193 7.723063 6.622633 5.703383 4.228930 32 H 6.336528 7.344903 9.049795 9.480744 10.914485 33 H 5.013464 6.460476 8.788301 8.611395 9.788166 34 H 2.957264 3.082364 4.330667 4.711569 6.048951 35 H 4.911987 5.352052 6.820771 6.401485 7.109270 36 H 1.084772 2.124511 4.474389 3.905384 4.935979 37 H 4.931793 3.482959 1.079515 2.208451 2.944537 38 H 6.307112 4.853124 2.725198 2.737168 2.160307 39 H 8.228430 6.870011 5.065836 4.650652 3.402160 40 H 6.930390 6.143474 5.894738 4.629143 3.402318 41 H 4.455422 3.724348 4.038074 2.672944 2.143074 42 H 2.760558 4.149332 6.477267 6.206896 7.349668 43 H 3.055412 4.069645 6.033455 6.079930 7.350361 26 27 28 29 30 26 C 0.000000 27 C 1.383327 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420456 1.397345 0.000000 30 C 2.408669 2.783045 2.406423 1.384310 0.000000 31 C 3.717200 2.452620 1.433866 2.452932 3.718192 32 H 11.928521 13.250654 13.647960 12.780757 11.405858 33 H 11.075520 12.195809 12.177258 11.025991 9.778372 34 H 6.957700 8.235370 8.702458 8.003142 6.681450 35 H 8.180213 9.038855 8.959305 7.997645 7.017823 36 H 6.266644 7.325024 7.300016 6.200642 4.911964 37 H 2.912614 4.248318 5.290052 5.314778 4.315765 38 H 1.083725 2.128736 3.382172 3.866584 3.397147 39 H 2.144689 1.083740 2.154726 3.402161 3.866780 40 H 3.866793 3.402284 2.153646 1.083866 2.145856 41 H 3.386482 3.865534 3.390806 2.144233 1.082541 42 H 8.629445 9.736831 9.744093 8.637446 7.372392 43 H 8.475128 9.679206 9.902712 8.966573 7.654503 31 32 33 34 35 31 C 0.000000 32 H 15.059222 0.000000 33 H 13.464163 4.165481 0.000000 34 H 10.093566 5.613419 6.080091 0.000000 35 H 10.079436 8.067981 6.990100 4.187496 0.000000 36 H 8.613979 6.907115 4.888419 3.966276 5.163352 37 H 6.629585 9.734681 9.760888 5.038984 7.636639 38 H 4.579474 11.774168 11.296460 6.834337 8.512314 39 H 2.673051 14.055476 13.177881 9.004695 9.927356 40 H 2.673624 13.260580 11.199706 8.624947 8.188997 41 H 4.594425 10.786802 8.888468 6.298112 6.382782 42 H 11.046156 5.198019 2.576382 4.787123 6.238434 43 H 11.257143 4.795947 3.547641 4.770925 7.307786 36 37 38 39 40 36 H 0.000000 37 H 5.545222 0.000000 38 H 6.630375 2.244222 0.000000 39 H 8.328767 4.695341 2.451468 0.000000 40 H 6.509364 6.336588 4.950423 4.296914 0.000000 41 H 4.093051 4.788837 4.289258 4.949274 2.476242 42 H 2.497857 7.479699 8.879963 10.713685 8.883946 43 H 3.190416 6.906034 8.539411 10.563469 9.380886 41 42 43 41 H 0.000000 42 H 6.534129 0.000000 43 H 6.999180 1.775471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196558 0.0637302 0.0615971 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0109933452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000186 0.000111 -0.000081 Rot= 1.000000 -0.000002 -0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3313 1212. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2715 90. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000778 0.000001017 -0.000000519 2 9 -0.000000180 0.000001672 -0.000000648 3 9 0.000001011 -0.000000490 0.000000749 4 8 -0.000002000 0.000000384 0.000000419 5 1 0.000000167 -0.000000224 -0.000000534 6 7 0.000000350 -0.000001016 0.000000675 7 7 -0.000000540 -0.000000924 0.000000434 8 7 0.000000718 -0.000000650 -0.000000494 9 7 -0.000000206 -0.000000442 -0.000000357 10 7 -0.000000371 -0.000000136 0.000000128 11 6 0.000000629 0.000000240 -0.000000408 12 6 0.000000816 0.000000196 0.000001447 13 6 0.000000172 -0.000001085 0.000001034 14 6 0.000001925 0.000000480 -0.000000800 15 6 -0.000000674 -0.000000724 0.000000010 16 6 0.000000752 0.000000201 0.000000028 17 6 0.000001667 0.000003307 0.000000045 18 6 0.000000278 0.000000086 0.000000249 19 6 0.000001090 0.000000452 0.000000371 20 6 0.000002885 0.000000981 0.000000107 21 6 -0.000001291 -0.000000558 0.000000880 22 6 0.000000707 0.000000056 -0.000000347 23 6 -0.000001563 -0.000000559 0.000000533 24 6 -0.000000602 0.000000089 -0.000000770 25 6 -0.000000882 -0.000000369 -0.000000071 26 6 -0.000001407 -0.000000216 0.000000411 27 6 -0.000001002 -0.000001079 -0.000001511 28 6 -0.000000163 -0.000000091 -0.000000776 29 6 0.000000338 -0.000000625 -0.000000743 30 6 -0.000000007 0.000000881 0.000000371 31 6 -0.000001131 -0.000000005 0.000000567 32 1 0.000000066 0.000000231 0.000000023 33 1 0.000001324 -0.000000986 0.000000308 34 1 -0.000000069 0.000001107 -0.000000257 35 1 0.000001829 0.000001910 0.000000070 36 1 0.000000417 -0.000000639 -0.000000183 37 1 -0.000001742 0.000000127 -0.000000835 38 1 -0.000001797 0.000000326 -0.000000673 39 1 -0.000001639 -0.000000072 -0.000000558 40 1 0.000000391 -0.000000230 0.000000242 41 1 0.000000098 -0.000000393 0.000000527 42 1 0.000000908 -0.000001240 0.000000505 43 1 -0.000000496 -0.000000988 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001081 RMS 0.000000321 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 30 32 33 36 38 40 44 46 49 51 53 54 57 61 64 65 69 71 74 76 79 81 84 87 91 93 98 100 103 106 110 111 112 115 116 117 118 121 124 125 DE= 1.13D-10 DEPred=-5.71D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 4.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00264 0.00398 0.00407 0.00895 Eigenvalues --- 0.01231 0.01383 0.01559 0.01667 0.01827 Eigenvalues --- 0.01886 0.01972 0.02001 0.02048 0.02121 Eigenvalues --- 0.02133 0.02156 0.02174 0.02183 0.02211 Eigenvalues --- 0.02226 0.02237 0.02260 0.02343 0.02444 Eigenvalues --- 0.02494 0.02561 0.02596 0.02631 0.02858 Eigenvalues --- 0.03127 0.03857 0.04731 0.05302 0.05687 Eigenvalues --- 0.05729 0.05931 0.06641 0.06813 0.07601 Eigenvalues --- 0.08099 0.08485 0.09233 0.10239 0.12186 Eigenvalues --- 0.13101 0.14665 0.15391 0.15798 0.15878 Eigenvalues --- 0.15965 0.16001 0.16004 0.16021 0.16096 Eigenvalues --- 0.16401 0.17510 0.19125 0.20465 0.21244 Eigenvalues --- 0.21988 0.22524 0.22848 0.22918 0.23896 Eigenvalues --- 0.24086 0.24211 0.24316 0.24705 0.24995 Eigenvalues --- 0.25405 0.25848 0.26187 0.27212 0.28612 Eigenvalues --- 0.29016 0.29860 0.30552 0.31861 0.32482 Eigenvalues --- 0.33182 0.34303 0.34371 0.34961 0.35164 Eigenvalues --- 0.35281 0.35297 0.35393 0.35418 0.35474 Eigenvalues --- 0.35533 0.35628 0.35770 0.35813 0.35988 Eigenvalues --- 0.36024 0.36274 0.36950 0.40781 0.42472 Eigenvalues --- 0.42756 0.42825 0.44775 0.46084 0.46489 Eigenvalues --- 0.46904 0.47748 0.48330 0.49175 0.49729 Eigenvalues --- 0.51364 0.51655 0.51841 0.53046 0.53726 Eigenvalues --- 0.54492 0.56674 0.57137 0.59047 0.60653 Eigenvalues --- 0.65021 0.68274 1.32828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.11332868D-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: 0.19131 0.80869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010621 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 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24134 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00001 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96041 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 -0.00000 -0.00000 1.87455 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14034 -0.00000 -0.00002 -0.00000 -0.00002 -3.14035 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14037 0.00000 0.00001 0.00000 0.00002 3.14038 D100 -0.00078 0.00000 0.00001 0.00000 0.00001 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00001 0.00000 0.00001 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-2.163541D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714819 5.283734 7.309060 2 9 0 -1.130375 7.886295 3.768912 3 9 0 3.826254 9.716511 3.933255 4 8 0 3.137650 5.680852 4.877209 5 1 0 3.380824 5.430049 3.960017 6 7 0 5.335961 7.391611 0.973729 7 7 0 4.510257 5.992803 2.527551 8 7 0 5.002906 7.110392 3.114389 9 7 0 2.012573 7.549087 8.470226 10 7 0 -0.431796 9.366581 15.445801 11 6 0 4.730247 6.212087 1.245475 12 6 0 5.485304 7.930079 2.170500 13 6 0 4.930811 7.266227 4.557778 14 6 0 3.525322 6.992679 5.056353 15 6 0 2.377717 8.046681 4.914703 16 6 0 1.039998 7.523719 4.556910 17 6 0 0.084623 8.353345 4.103946 18 6 0 0.277533 9.784779 4.203497 19 6 0 1.553412 10.216481 4.185608 20 6 0 2.587012 9.398804 4.376351 21 6 0 3.030340 7.621062 6.288091 22 6 0 2.280737 6.932604 7.358752 23 6 0 1.075172 5.487430 8.887486 24 6 0 1.326175 6.745626 9.353969 25 6 0 0.940860 7.293137 10.667809 26 6 0 0.253373 6.519225 11.609354 27 6 0 -0.101834 7.047232 12.837616 28 6 0 0.228721 8.370365 13.146683 29 6 0 0.915502 9.153472 12.215206 30 6 0 1.265660 8.614953 10.988951 31 6 0 -0.136856 8.921809 14.418783 32 1 0 4.443835 5.496625 0.488053 33 1 0 5.924471 8.890472 2.396125 34 1 0 0.834945 6.468735 4.676337 35 1 0 -0.580589 10.403732 4.459074 36 1 0 3.635158 8.426721 6.690380 37 1 0 0.561147 4.674039 9.376899 38 1 0 -0.009943 5.491692 11.387319 39 1 0 -0.634212 6.439757 13.560140 40 1 0 1.171481 10.178990 12.455108 41 1 0 1.797497 9.215130 10.261744 42 1 0 5.269817 8.266261 4.808502 43 1 0 5.592493 6.534130 5.027353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234606 0.000000 3 F 5.958500 5.286292 0.000000 4 O 2.845356 4.930349 4.201401 0.000000 5 H 3.743403 5.140096 4.309627 0.981467 0.000000 6 N 7.595540 7.061959 4.055018 4.795459 4.072862 7 N 5.583912 6.078077 4.038547 2.739024 1.908997 8 N 5.634133 6.216717 2.974375 2.937737 2.483906 9 N 2.562964 5.665174 5.345210 4.203079 5.167632 10 N 9.353296 11.791056 12.279745 11.748220 12.726177 11 C 6.835328 6.596787 4.508032 4.001008 3.130697 12 C 6.901050 6.806178 3.008504 4.230458 3.725770 13 C 4.673589 6.143677 2.759342 2.414721 2.476152 14 C 3.357544 4.912390 2.961617 1.379591 1.914327 15 C 3.715677 3.693951 2.418643 2.485166 2.960475 16 C 3.612097 2.337290 3.600070 2.810496 3.196748 17 C 4.727875 1.344100 3.985871 4.130511 4.408097 18 C 5.654177 2.403188 3.559651 5.047412 5.352885 19 C 5.840719 3.578563 2.340826 4.853869 5.128378 20 C 5.127895 4.059019 1.353881 3.791732 4.068721 21 C 2.869856 4.871157 3.251099 2.401358 3.216101 22 C 1.743990 5.043032 4.676836 2.908477 3.875469 23 C 1.715246 6.067849 7.070925 4.513707 5.440521 24 C 2.543585 6.207143 6.667885 4.945358 5.920054 25 C 3.989726 7.227491 7.717024 6.399719 7.376923 26 C 4.706888 8.078130 9.050448 7.371818 8.335443 27 C 6.080714 9.165332 10.091708 8.702260 9.672432 28 C 6.768576 9.488101 9.982064 9.169490 10.147711 29 C 6.299527 8.782439 8.796601 8.416842 9.385618 30 C 4.984011 7.642048 7.586364 7.033256 8.001466 31 C 8.198320 10.746122 11.237619 10.595651 11.573774 32 H 7.349761 6.895388 5.482542 4.583094 3.631661 33 H 7.407202 7.256980 2.729033 4.921768 4.570604 34 H 3.018217 2.587543 4.477517 2.442040 2.841388 35 H 6.293306 2.667598 4.490994 6.025423 6.378039 36 H 3.734814 5.615812 3.049887 3.327898 4.061972 37 H 2.445127 6.680521 8.106831 5.281974 6.153433 38 H 4.432861 8.064095 9.387683 7.233579 8.164920 39 H 6.777192 9.909934 11.104494 9.497166 10.454778 40 H 7.123240 9.273888 8.937767 9.029043 9.979990 41 H 4.917424 7.245351 6.664609 6.578780 7.519676 42 H 5.271268 6.495197 2.225569 3.351895 3.511741 43 H 4.669693 6.972014 3.800552 2.603245 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631427 6.149759 0.000000 10 N 15.703770 14.236834 13.663458 7.611627 0.000000 11 C 1.353518 1.319167 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339971 7.203580 14.605110 13 C 3.609055 2.433165 1.453566 4.889107 12.317390 14 C 4.483903 2.892177 2.443018 3.775252 11.368149 15 C 4.971076 3.803240 3.318039 3.608695 10.979050 16 C 5.595707 4.301708 4.237492 4.032442 11.141376 17 C 6.188679 5.257700 5.168526 4.840271 11.398728 18 C 6.461141 5.924848 5.537838 5.119928 11.272419 19 C 5.709968 5.415860 4.763854 5.067916 11.465397 20 C 4.812835 4.326404 3.558921 4.528935 11.473751 21 C 5.797498 4.356953 3.771497 2.408888 9.944690 22 C 7.093208 5.403192 5.045436 1.298976 8.870312 23 C 9.187371 7.245963 7.168664 2.302880 7.767256 24 C 9.312578 7.570013 7.251466 1.377567 6.860779 25 C 10.644332 8.983054 8.578331 2.458343 5.386331 26 C 11.819911 10.043771 9.750486 3.742930 4.826512 27 C 13.055268 11.343749 10.981962 4.878183 3.505836 28 C 13.237170 11.694029 11.181560 5.072068 2.591268 29 C 12.207187 10.805681 10.183610 4.219299 3.506761 30 C 10.879734 9.433895 8.845306 2.835124 4.828023 31 C 14.596668 13.098707 12.549411 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201314 33 H 2.148521 3.227035 2.129288 7.348262 14.523183 34 H 5.900860 4.283889 4.497033 4.116742 11.224237 35 H 7.498404 7.007409 6.620399 5.564426 11.036575 36 H 6.053452 4.900908 4.048601 2.563372 9.699528 37 H 10.039787 8.015496 8.055065 3.345832 7.735468 38 H 11.858805 9.958856 9.807661 4.102789 5.627077 39 H 13.963049 12.181270 11.888673 5.843227 3.487548 40 H 12.527348 11.279537 10.552020 4.848000 3.489234 41 H 10.105107 8.806827 8.111057 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.952999 12.119044 43 H 4.151259 2.777280 2.083056 5.069451 12.363611 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612257 1.516181 0.000000 15 C 4.728992 4.147450 2.693472 1.564603 0.000000 16 C 5.128734 5.061702 3.899323 2.590035 1.480202 17 C 5.859835 5.751933 4.987316 3.820590 2.451459 18 C 6.429672 5.890150 5.302981 4.367072 2.817369 19 C 5.896765 4.974744 4.499926 3.878083 2.432918 20 C 4.954897 3.927217 3.173987 2.670631 1.470328 21 C 5.504805 4.803842 2.594548 1.468690 1.579008 22 C 6.625059 6.179172 3.870355 2.617946 2.687741 23 C 8.502061 8.398434 6.064358 4.790260 4.901979 24 C 8.810224 8.384718 6.022281 4.833920 4.744003 25 C 10.213153 9.657221 7.297459 6.185317 5.977509 26 C 11.293659 10.883730 8.494773 7.339729 7.187790 27 C 12.586668 12.074058 9.691810 8.585294 8.361796 28 C 12.905838 12.177935 9.853835 8.844152 8.514015 29 C 11.980777 11.102968 8.849892 7.920186 7.527310 30 C 10.616613 9.799976 7.524120 6.552371 6.201298 31 C 14.302704 13.513425 11.209889 10.236610 9.869978 32 H 1.080558 3.136397 4.464448 4.893998 5.510613 33 H 3.150224 1.079874 2.880672 4.053929 4.431103 34 H 5.197120 5.480930 4.174466 2.767140 2.219658 35 H 7.490133 6.939135 6.342650 5.371269 3.809838 36 H 5.979199 4.909074 2.751991 2.176829 2.208760 37 H 9.266447 9.315648 7.002666 5.729707 5.880973 38 H 11.218083 11.004237 8.614097 7.404876 7.356878 39 H 13.434293 13.015123 10.615793 9.482712 9.295026 40 H 12.411970 11.377162 9.218707 8.392539 7.928395 41 H 9.945471 8.984404 6.793461 5.917834 5.503888 42 H 4.148003 2.668053 1.085291 2.174098 2.902367 43 H 3.892272 3.181473 1.092836 2.117617 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412188 1.447801 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437581 2.725645 2.347882 1.331656 0.000000 21 C 2.639683 3.739516 4.074942 3.652117 2.647954 22 C 3.120764 4.175546 4.701422 4.624035 3.882096 23 C 4.785561 5.663648 6.406496 6.685828 6.159127 24 C 4.868172 5.629294 6.071529 6.229801 5.779770 25 C 6.116051 6.703840 6.959569 7.137232 6.835649 26 C 7.166921 7.728106 8.093896 8.394749 8.127373 27 C 8.372629 8.832762 9.065655 9.361689 9.184378 28 C 8.669440 9.043901 9.054475 9.244664 9.139910 29 C 7.830778 8.192869 8.061826 8.124737 8.018839 30 C 6.527854 6.990464 6.956097 6.995225 6.788732 31 C 10.029765 10.332863 10.260044 10.452323 10.416210 32 H 5.678979 6.343364 7.039237 6.656088 5.813231 33 H 5.513173 6.108108 5.996189 4.905783 3.913863 34 H 1.081342 2.107693 3.395649 3.847416 3.427104 35 H 3.306109 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393467 3.716287 2.719979 37 H 5.619810 6.447356 7.277650 7.658509 7.171682 38 H 7.203194 7.825952 8.373801 8.753991 8.435839 39 H 9.221502 9.674613 9.978337 10.340754 10.172228 40 H 8.333624 8.617200 8.309249 8.278400 8.238855 41 H 5.998317 6.449426 6.271933 6.162930 5.940953 42 H 4.301864 5.233567 5.253078 4.242997 2.943952 43 H 4.682500 5.873573 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889977 2.424653 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024652 2.507773 1.399316 27 C 7.282586 5.975595 4.407023 3.777032 2.419864 28 C 7.446529 6.306986 5.212346 4.269527 2.795063 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484193 1.398508 31 C 8.822200 7.723065 6.622629 5.703383 4.228930 32 H 6.336533 7.344898 9.049776 9.480731 10.914473 33 H 5.013461 6.460472 8.788296 8.611403 9.788187 34 H 2.957258 3.082344 4.330641 4.711499 6.048851 35 H 4.911962 5.352014 6.820733 6.401366 7.109078 36 H 1.084771 2.124515 4.474398 3.905405 4.936010 37 H 4.931794 3.482962 1.079515 2.208454 2.944538 38 H 6.307112 4.853122 2.725190 2.737166 2.160307 39 H 8.228433 6.870010 5.065828 4.650650 3.402159 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455432 3.724354 4.038080 2.672948 2.143076 42 H 2.760566 4.149339 6.477273 6.206924 7.349716 43 H 3.055406 4.069635 6.033440 6.079951 7.350410 26 27 28 29 30 26 C 0.000000 27 C 1.383325 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783047 2.406423 1.384309 0.000000 31 C 3.717200 2.452623 1.433867 2.452933 3.718193 32 H 11.928496 13.250630 13.647948 12.780758 11.405860 33 H 11.075547 12.195843 12.177297 11.026027 9.778399 34 H 6.957550 8.235210 8.702326 8.003052 6.681383 35 H 8.179938 9.038543 8.959024 7.997438 7.017668 36 H 6.266683 7.325067 7.300057 6.200677 4.911992 37 H 2.912609 4.248311 5.290048 5.314778 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145855 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629510 9.736906 9.744165 8.637503 7.372436 43 H 8.475209 9.679299 9.902794 8.966628 7.654538 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093425 5.613449 6.080086 0.000000 35 H 10.079127 8.068057 6.990101 4.187498 0.000000 36 H 8.614024 6.907118 4.888419 3.966268 5.163315 37 H 6.629582 9.734654 9.760878 5.038967 7.636619 38 H 4.579474 11.774131 11.296484 6.834160 8.512013 39 H 2.673054 14.055444 13.177918 9.004511 9.927002 40 H 2.673625 13.260590 11.199746 8.624878 8.188822 41 H 4.594424 10.786817 8.888491 6.298093 6.382715 42 H 11.046237 5.198020 2.576387 4.787135 6.238440 43 H 11.257238 4.795944 3.547663 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630415 2.244213 0.000000 39 H 8.328814 4.695332 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093071 4.788844 4.289260 4.949275 2.476240 42 H 2.497864 7.479698 8.880031 10.713769 8.884001 43 H 3.190410 6.906007 8.539505 10.563579 9.380932 41 42 43 41 H 0.000000 42 H 6.534157 0.000000 43 H 6.999186 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134673477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000163 -0.000101 0.000072 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 801. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2471 2390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 801. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2752 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001191 -0.000000167 -0.000000413 2 9 0.000000602 0.000001898 -0.000000401 3 9 0.000001302 -0.000000201 0.000000616 4 8 -0.000000337 -0.000000127 -0.000000614 5 1 -0.000000584 0.000000006 0.000000124 6 7 0.000001010 -0.000000183 -0.000000041 7 7 0.000000056 -0.000000025 0.000000002 8 7 0.000000373 -0.000000577 0.000000309 9 7 -0.000000290 -0.000000219 0.000000044 10 7 -0.000000391 -0.000000523 -0.000000468 11 6 -0.000000002 -0.000000515 0.000000562 12 6 0.000000711 -0.000000897 0.000000876 13 6 0.000000021 -0.000000752 0.000000199 14 6 -0.000000270 -0.000000402 0.000000178 15 6 0.000000862 0.000000401 -0.000000017 16 6 0.000000069 0.000001164 -0.000000190 17 6 0.000000759 0.000001232 -0.000000207 18 6 0.000001517 0.000001301 0.000000160 19 6 0.000001600 0.000000973 0.000000260 20 6 0.000000998 0.000000075 0.000000409 21 6 0.000000318 -0.000000343 0.000000247 22 6 -0.000000392 -0.000000103 -0.000000042 23 6 -0.000001018 0.000000397 -0.000000780 24 6 -0.000000766 0.000000001 -0.000000144 25 6 -0.000000611 0.000000058 -0.000000218 26 6 -0.000001027 0.000000105 -0.000000797 27 6 -0.000001158 0.000000286 -0.000000091 28 6 -0.000000682 -0.000000396 -0.000000053 29 6 -0.000000138 -0.000000131 0.000000319 30 6 -0.000000231 -0.000000803 -0.000000126 31 6 -0.000000562 -0.000000033 0.000000166 32 1 0.000000040 0.000000091 -0.000000091 33 1 0.000001222 -0.000000819 0.000000867 34 1 -0.000000167 0.000000834 -0.000000445 35 1 0.000001635 0.000001588 0.000000074 36 1 0.000000378 -0.000000556 0.000000422 37 1 -0.000001652 0.000000264 -0.000000749 38 1 -0.000001565 0.000000171 -0.000000669 39 1 -0.000001440 0.000000137 -0.000000617 40 1 0.000000272 -0.000000587 0.000000289 41 1 0.000000235 -0.000000373 0.000000138 42 1 0.000000548 -0.000000986 0.000000601 43 1 -0.000000053 -0.000001265 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000092 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 31 125 126 DE= -1.22D-10 DEPred=-2.16D-10 R= 5.63D-01 Trust test= 5.63D-01 RLast= 3.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00206 0.00263 0.00388 0.00529 0.00874 Eigenvalues --- 0.01231 0.01409 0.01561 0.01660 0.01828 Eigenvalues --- 0.01887 0.01968 0.02001 0.02043 0.02121 Eigenvalues --- 0.02130 0.02149 0.02174 0.02184 0.02211 Eigenvalues --- 0.02227 0.02237 0.02261 0.02350 0.02446 Eigenvalues --- 0.02498 0.02561 0.02596 0.02628 0.02844 Eigenvalues --- 0.03095 0.03864 0.04688 0.05336 0.05682 Eigenvalues --- 0.05727 0.05939 0.06638 0.06816 0.07604 Eigenvalues --- 0.08082 0.08512 0.09232 0.10290 0.12380 Eigenvalues --- 0.13122 0.14575 0.15513 0.15817 0.15883 Eigenvalues --- 0.15965 0.16000 0.16002 0.16020 0.16097 Eigenvalues --- 0.16441 0.17516 0.19260 0.20476 0.21235 Eigenvalues --- 0.22004 0.22548 0.22870 0.22920 0.23957 Eigenvalues --- 0.24095 0.24308 0.24338 0.24706 0.24995 Eigenvalues --- 0.25408 0.25852 0.26202 0.27286 0.28672 Eigenvalues --- 0.29158 0.29852 0.30750 0.31871 0.32433 Eigenvalues --- 0.33191 0.34305 0.34408 0.34969 0.35158 Eigenvalues --- 0.35252 0.35317 0.35382 0.35433 0.35473 Eigenvalues --- 0.35527 0.35633 0.35747 0.35814 0.35970 Eigenvalues --- 0.36007 0.36243 0.36958 0.40760 0.42469 Eigenvalues --- 0.42765 0.43438 0.44794 0.46084 0.46597 Eigenvalues --- 0.46921 0.47854 0.48421 0.49410 0.49806 Eigenvalues --- 0.51440 0.51637 0.51841 0.53052 0.53833 Eigenvalues --- 0.54532 0.56657 0.57277 0.59059 0.60721 Eigenvalues --- 0.64984 0.68273 1.32914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.98304061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90638 0.09362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 -0.00000 0.00000 0.00000 1.86995 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-0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 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=-8.316693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714813 5.283732 7.309056 2 9 0 -1.130376 7.886309 3.768921 3 9 0 3.826259 9.716512 3.933259 4 8 0 3.137646 5.680850 4.877203 5 1 0 3.380821 5.430047 3.960012 6 7 0 5.335964 7.391608 0.973728 7 7 0 4.510257 5.992801 2.527549 8 7 0 5.002905 7.110389 3.114388 9 7 0 2.012574 7.549083 8.470225 10 7 0 -0.431799 9.366584 15.445797 11 6 0 4.730250 6.212084 1.245473 12 6 0 5.485305 7.930076 2.170500 13 6 0 4.930809 7.266223 4.557776 14 6 0 3.525321 6.992675 5.056352 15 6 0 2.377720 8.046681 4.914703 16 6 0 1.039999 7.523724 4.556911 17 6 0 0.084624 8.353355 4.103954 18 6 0 0.277539 9.784788 4.203511 19 6 0 1.553419 10.216487 4.185619 20 6 0 2.587017 9.398806 4.376356 21 6 0 3.030342 7.621057 6.288092 22 6 0 2.280736 6.932600 7.358751 23 6 0 1.075166 5.487430 8.887482 24 6 0 1.326173 6.745624 9.353967 25 6 0 0.940858 7.293136 10.667807 26 6 0 0.253392 6.519218 11.609362 27 6 0 -0.101815 7.047226 12.837623 28 6 0 0.228719 8.370367 13.146680 29 6 0 0.915481 9.153479 12.215193 30 6 0 1.265638 8.614958 10.988939 31 6 0 -0.136858 8.921813 14.418779 32 1 0 4.443840 5.496622 0.488050 33 1 0 5.924470 8.890469 2.396127 34 1 0 0.834943 6.468740 4.676332 35 1 0 -0.580581 10.403742 4.459093 36 1 0 3.635163 8.426714 6.690382 37 1 0 0.561136 4.674040 9.376894 38 1 0 -0.009906 5.491678 11.387337 39 1 0 -0.634177 6.439746 13.560155 40 1 0 1.171444 10.179003 12.455087 41 1 0 1.797460 9.215140 10.261724 42 1 0 5.269816 8.266256 4.808502 43 1 0 5.592492 6.534125 5.027350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845359 4.930350 4.201403 0.000000 5 H 3.743406 5.140101 4.309630 0.981466 0.000000 6 N 7.595543 7.061968 4.055023 4.795459 4.072862 7 N 5.583915 6.078085 4.038552 2.739024 1.908997 8 N 5.634135 6.216719 2.974377 2.937736 2.483905 9 N 2.562965 5.665167 5.345210 4.203080 5.167633 10 N 9.353297 11.791041 12.279741 11.748223 12.726179 11 C 6.835330 6.596798 4.508038 4.001008 3.130697 12 C 6.901052 6.806181 3.008506 4.230457 3.725768 13 C 4.673591 6.143677 2.759342 2.414721 2.476151 14 C 3.357545 4.912390 2.961619 1.379591 1.914327 15 C 3.715678 3.693951 2.418642 2.485166 2.960476 16 C 3.612097 2.337290 3.600070 2.810497 3.196751 17 C 4.727873 1.344100 3.985871 4.130513 4.408102 18 C 5.654173 2.403189 3.559650 5.047413 5.352889 19 C 5.840718 3.578564 2.340826 4.853872 5.128383 20 C 5.127895 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043028 4.676837 2.908479 3.875471 23 C 1.715246 6.067842 7.070925 4.513709 5.440524 24 C 2.543586 6.207136 6.667884 4.945360 5.920056 25 C 3.989726 7.227482 7.717022 6.399721 7.376925 26 C 4.706889 8.078135 9.050449 7.371821 8.335446 27 C 6.080716 9.165335 10.091707 8.702263 9.672435 28 C 6.768577 9.488088 9.982060 9.169493 10.147713 29 C 6.299528 8.782412 8.796594 8.416844 9.385620 30 C 4.984011 7.642021 7.586358 7.033258 8.001467 31 C 8.198321 10.746108 11.237614 10.595654 11.573776 32 H 7.349764 6.895404 5.482549 4.583094 3.631661 33 H 7.407202 7.256979 2.729031 4.921766 4.570602 34 H 3.018220 2.587543 4.477516 2.442040 2.841389 35 H 6.293300 2.667598 4.490993 6.025424 6.378042 36 H 3.734814 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680512 8.106831 5.281977 6.153436 38 H 4.432862 8.064116 9.387687 7.233582 8.164924 39 H 6.777194 9.909946 11.104495 9.497169 10.454781 40 H 7.123241 9.273850 8.937757 9.029045 9.979991 41 H 4.917423 7.245310 6.664598 6.578782 7.519676 42 H 5.271269 6.495194 2.225567 3.351894 3.511740 43 H 4.669697 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149758 0.000000 10 N 15.703771 14.236835 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889107 12.317389 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971078 3.803242 3.318038 3.608694 10.979047 16 C 5.595711 4.301713 4.237493 4.032440 11.141371 17 C 6.188687 5.257708 5.168529 4.840265 11.398716 18 C 6.461151 5.924856 5.537840 5.119919 11.272402 19 C 5.709977 5.415868 4.763857 5.067911 11.465383 20 C 4.812841 4.326409 3.558923 4.528932 11.473744 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187373 7.245965 7.168665 2.302879 7.767256 24 C 9.312579 7.570015 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578331 2.458343 5.386331 26 C 11.819912 10.043772 9.750484 3.742930 4.826511 27 C 13.055270 11.343750 10.981961 4.878183 3.505835 28 C 13.237171 11.694030 11.181560 5.072068 2.591268 29 C 12.207187 10.805682 10.183610 4.219299 3.506762 30 C 10.879734 9.433896 8.845307 2.835123 4.828024 31 C 14.596668 13.098708 12.549410 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201316 33 H 2.148521 3.227035 2.129287 7.348259 14.523178 34 H 5.900861 4.283891 4.497031 4.116744 11.224237 35 H 7.498415 7.007417 6.620401 5.564415 11.036553 36 H 6.053454 4.900909 4.048600 2.563371 9.699527 37 H 10.039789 8.015498 8.055066 3.345831 7.735468 38 H 11.858808 9.958858 9.807660 4.102789 5.627076 39 H 13.963051 12.181271 11.888672 5.843227 3.487547 40 H 12.527346 11.279538 10.552021 4.848000 3.489235 41 H 10.105106 8.806828 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119042 43 H 4.151258 2.777278 2.083055 5.069452 12.363614 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128740 5.061702 3.899322 2.590035 1.480202 17 C 5.859845 5.751935 4.987316 3.820589 2.451459 18 C 6.429683 5.890154 5.302980 4.367072 2.817369 19 C 5.896775 4.974748 4.499926 3.878084 2.432919 20 C 4.954904 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502063 8.398435 6.064359 4.790260 4.901978 24 C 8.810226 8.384718 6.022281 4.833920 4.744003 25 C 10.213155 9.657221 7.297459 6.185317 5.977508 26 C 11.293661 10.883729 8.494770 7.339729 7.187793 27 C 12.586670 12.074057 9.691808 8.585294 8.361798 28 C 12.905839 12.177934 9.853835 8.844152 8.514013 29 C 11.980777 11.102967 8.849895 7.920186 7.527304 30 C 10.616613 9.799976 7.524123 6.552371 6.201291 31 C 14.302705 13.513423 11.209889 10.236609 9.869976 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197122 5.480927 4.174465 2.767139 2.219658 35 H 7.490144 6.939139 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208761 37 H 9.266450 9.315649 7.002667 5.729707 5.880972 38 H 11.218086 11.004236 8.614092 7.404876 7.356887 39 H 13.434295 13.015121 10.615788 9.482712 9.295031 40 H 12.411969 11.377161 9.218711 8.392538 7.928385 41 H 9.945471 8.984403 6.793466 5.917834 5.503875 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074940 3.652116 2.647955 22 C 3.120763 4.175542 4.701416 4.624032 3.882095 23 C 4.785559 5.663642 6.406488 6.685823 6.159125 24 C 4.868170 5.629287 6.071519 6.229795 5.779767 25 C 6.116048 6.703832 6.959558 7.137224 6.835645 26 C 7.166927 7.728111 8.093897 8.394750 8.127374 27 C 8.372633 8.832764 9.065653 9.361687 9.184378 28 C 8.669435 9.043890 9.054460 9.244652 9.139904 29 C 7.830765 8.192846 8.061797 8.124716 8.018827 30 C 6.527840 6.990440 6.956068 6.995204 6.788720 31 C 10.029760 10.332852 10.260028 10.452310 10.416203 32 H 5.678988 6.343377 7.039252 6.656101 5.813239 33 H 5.513169 6.108106 5.996187 4.905782 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478788 4.393326 4.393465 3.716287 2.719980 37 H 5.619808 6.447349 7.277641 7.658503 7.171679 38 H 7.203209 7.825969 8.373815 8.754001 8.435847 39 H 9.221511 9.674622 9.978343 10.340758 10.172231 40 H 8.333604 8.617168 8.309210 8.278369 8.238838 41 H 5.998294 6.449389 6.271891 6.162897 5.940934 42 H 4.301861 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480735 10.914476 33 H 5.013459 6.460470 8.788294 8.611401 9.788184 34 H 2.957259 3.082345 4.330642 4.711501 6.048852 35 H 4.911959 5.352007 6.820723 6.401354 7.109063 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477272 6.206923 7.349714 43 H 3.055406 4.069636 6.033443 6.079953 7.350411 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250634 13.647951 12.780759 11.405860 33 H 11.075543 12.195839 12.177293 11.026024 9.778396 34 H 6.957561 8.235219 8.702326 8.003045 6.681374 35 H 8.179938 9.038539 8.959004 7.997403 7.017633 36 H 6.266680 7.325064 7.300056 6.200677 4.911993 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629505 9.736901 9.744163 8.637504 7.372438 43 H 8.475205 9.679296 9.902796 8.966635 7.654546 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093426 5.613453 6.080081 0.000000 35 H 10.079105 8.068073 6.990100 4.187498 0.000000 36 H 8.614022 6.907121 4.888417 3.966269 5.163312 37 H 6.629583 9.734658 9.760877 5.038968 7.636607 38 H 4.579474 11.774138 11.296479 6.834179 8.512027 39 H 2.673054 14.055449 13.177914 9.004525 9.927007 40 H 2.673625 13.260589 11.199743 8.624866 8.188774 41 H 4.594424 10.786816 8.888489 6.298076 6.382663 42 H 11.046235 5.198020 2.576386 4.787132 6.238435 43 H 11.257240 4.795942 3.547661 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630411 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509397 6.336589 4.950424 4.296916 0.000000 41 H 4.093074 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479698 8.880024 10.713763 8.884003 43 H 3.190409 6.906011 8.539496 10.563573 9.380942 41 42 43 41 H 0.000000 42 H 6.534162 0.000000 43 H 6.999199 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134926014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000018 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3208 1140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2165 360. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001018 0.000000183 -0.000000465 2 9 0.000000538 0.000001980 -0.000000462 3 9 0.000001369 -0.000000239 0.000000618 4 8 -0.000000577 -0.000000075 -0.000000111 5 1 -0.000000494 -0.000000048 -0.000000237 6 7 0.000000693 -0.000000462 0.000000621 7 7 -0.000000118 -0.000000438 0.000000092 8 7 0.000000362 -0.000000565 0.000000359 9 7 -0.000000276 -0.000000189 -0.000000084 10 7 -0.000000482 -0.000000264 -0.000000028 11 6 0.000000321 -0.000000025 -0.000000006 12 6 0.000000914 -0.000000584 0.000000387 13 6 0.000000247 -0.000000831 0.000000442 14 6 0.000000065 -0.000000331 0.000000049 15 6 0.000000376 0.000000315 0.000000205 16 6 0.000000389 0.000000817 -0.000000163 17 6 0.000000841 0.000001377 -0.000000143 18 6 0.000001346 0.000001343 0.000000052 19 6 0.000001591 0.000000580 0.000000378 20 6 0.000001173 0.000000295 0.000000307 21 6 0.000000043 -0.000000247 0.000000090 22 6 -0.000000347 -0.000000124 -0.000000085 23 6 -0.000001243 0.000000077 -0.000000436 24 6 -0.000000728 -0.000000039 -0.000000283 25 6 -0.000000699 -0.000000125 -0.000000231 26 6 -0.000001203 0.000000038 -0.000000429 27 6 -0.000001159 -0.000000179 -0.000000543 28 6 -0.000000522 -0.000000194 -0.000000254 29 6 0.000000000 -0.000000347 -0.000000043 30 6 -0.000000105 -0.000000226 0.000000061 31 6 -0.000000588 -0.000000226 0.000000037 32 1 0.000000019 0.000000091 0.000000020 33 1 0.000001237 -0.000000914 0.000000761 34 1 -0.000000164 0.000001015 -0.000000369 35 1 0.000001566 0.000001643 0.000000075 36 1 0.000000398 -0.000000622 0.000000342 37 1 -0.000001629 0.000000287 -0.000000726 38 1 -0.000001624 0.000000226 -0.000000684 39 1 -0.000001545 0.000000111 -0.000000603 40 1 0.000000365 -0.000000479 0.000000324 41 1 0.000000251 -0.000000428 0.000000267 42 1 0.000000622 -0.000001003 0.000000560 43 1 -0.000000205 -0.000001173 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000054 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.82D-11 DEPred=-8.32D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00206 0.00263 0.00388 0.00529 0.00874 Eigenvalues --- 0.01231 0.01409 0.01561 0.01660 0.01828 Eigenvalues --- 0.01887 0.01968 0.02001 0.02043 0.02121 Eigenvalues --- 0.02130 0.02149 0.02174 0.02184 0.02211 Eigenvalues --- 0.02227 0.02237 0.02261 0.02350 0.02446 Eigenvalues --- 0.02498 0.02561 0.02596 0.02628 0.02844 Eigenvalues --- 0.03095 0.03864 0.04688 0.05336 0.05682 Eigenvalues --- 0.05727 0.05939 0.06638 0.06816 0.07604 Eigenvalues --- 0.08082 0.08512 0.09232 0.10290 0.12380 Eigenvalues --- 0.13122 0.14575 0.15513 0.15817 0.15883 Eigenvalues --- 0.15965 0.16000 0.16002 0.16020 0.16097 Eigenvalues --- 0.16441 0.17516 0.19260 0.20476 0.21235 Eigenvalues --- 0.22004 0.22548 0.22870 0.22920 0.23957 Eigenvalues --- 0.24095 0.24308 0.24338 0.24706 0.24995 Eigenvalues --- 0.25408 0.25852 0.26202 0.27286 0.28672 Eigenvalues --- 0.29158 0.29852 0.30750 0.31871 0.32433 Eigenvalues --- 0.33191 0.34305 0.34408 0.34969 0.35158 Eigenvalues --- 0.35252 0.35317 0.35382 0.35433 0.35473 Eigenvalues --- 0.35527 0.35633 0.35747 0.35814 0.35970 Eigenvalues --- 0.36007 0.36243 0.36958 0.40760 0.42469 Eigenvalues --- 0.42765 0.43438 0.44794 0.46084 0.46597 Eigenvalues --- 0.46921 0.47854 0.48421 0.49410 0.49806 Eigenvalues --- 0.51440 0.51637 0.51841 0.53052 0.53833 Eigenvalues --- 0.54532 0.56657 0.57277 0.59059 0.60721 Eigenvalues --- 0.64984 0.68273 1.32914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.13032271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.06360994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07202 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 0.00000 0.00000 0.00001 0.00001 0.29381 D49 -0.26756 -0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81888 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 -0.00000 0.00000 -0.00001 -0.00001 3.05221 D55 -2.50199 0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31512 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 -0.00000 0.00000 0.00001 0.00001 -0.10104 D76 3.01425 -0.00000 0.00000 0.00001 0.00001 3.01426 D77 1.23576 -0.00000 0.00000 0.00001 0.00001 1.23577 D78 -1.93213 -0.00000 0.00000 0.00001 0.00001 -1.93212 D79 -2.69642 -0.00000 0.00000 0.00001 0.00001 -2.69641 D80 0.41888 -0.00000 0.00000 0.00001 0.00001 0.41889 D81 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14115 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13149 -0.00000 0.00000 -0.00007 -0.00007 -3.13156 D86 0.01012 -0.00000 0.00000 -0.00007 -0.00007 0.01005 D87 0.01006 -0.00000 0.00000 -0.00008 -0.00008 0.00998 D88 -3.13151 -0.00000 0.00000 -0.00008 -0.00008 -3.13159 D89 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00001 -0.00001 0.00125 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00046 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.620152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714854 5.283724 7.309071 2 9 0 -1.130380 7.886279 3.768935 3 9 0 3.826245 9.716513 3.933251 4 8 0 3.137659 5.680853 4.877208 5 1 0 3.380835 5.430049 3.960017 6 7 0 5.335944 7.391618 0.973719 7 7 0 4.510259 5.992805 2.527548 8 7 0 5.002903 7.110398 3.114382 9 7 0 2.012579 7.549087 8.470226 10 7 0 -0.431818 9.366590 15.445789 11 6 0 4.730241 6.212089 1.245470 12 6 0 5.485290 7.930088 2.170490 13 6 0 4.930813 7.266234 4.557771 14 6 0 3.525328 6.992680 5.056352 15 6 0 2.377718 8.046679 4.914707 16 6 0 1.040000 7.523711 4.556922 17 6 0 0.084619 8.353334 4.103962 18 6 0 0.277525 9.784769 4.203509 19 6 0 1.553402 10.216475 4.185613 20 6 0 2.587006 9.398802 4.376352 21 6 0 3.030349 7.621061 6.288093 22 6 0 2.280752 6.932601 7.358756 23 6 0 1.075201 5.487422 8.887495 24 6 0 1.326188 6.745624 9.353971 25 6 0 0.940863 7.293138 10.667808 26 6 0 0.253331 6.519242 11.609333 27 6 0 -0.101882 7.047250 12.837592 28 6 0 0.228711 8.370370 13.146676 29 6 0 0.915537 9.153461 12.215218 30 6 0 1.265701 8.614940 10.988967 31 6 0 -0.136872 8.921816 14.418773 32 1 0 4.443830 5.496624 0.488051 33 1 0 5.924449 8.890485 2.396112 34 1 0 0.834950 6.468727 4.676352 35 1 0 -0.580598 10.403719 4.459089 36 1 0 3.635167 8.426723 6.690379 37 1 0 0.561189 4.674026 9.376913 38 1 0 -0.010020 5.491720 11.387283 39 1 0 -0.634297 6.439788 13.560100 40 1 0 1.171545 10.178969 12.455133 41 1 0 1.797572 9.215105 10.261774 42 1 0 5.269815 8.266270 4.808493 43 1 0 5.592501 6.534141 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234616 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845355 4.930348 4.201400 0.000000 5 H 3.743404 5.140101 4.309627 0.981466 0.000000 6 N 7.595538 7.061959 4.055016 4.795456 4.072859 7 N 5.583910 6.078083 4.038549 2.739023 1.908995 8 N 5.634130 6.216718 2.974375 2.937736 2.483904 9 N 2.562965 5.665159 5.345210 4.203080 5.167633 10 N 9.353297 11.791023 12.279743 11.748223 12.726179 11 C 6.835326 6.596791 4.508033 4.001006 3.130694 12 C 6.901047 6.806176 3.008500 4.230455 3.725766 13 C 4.673585 6.143677 2.759341 2.414721 2.476150 14 C 3.357542 4.912390 2.961617 1.379591 1.914327 15 C 3.715682 3.693951 2.418642 2.485166 2.960478 16 C 3.612104 2.337290 3.600071 2.810496 3.196753 17 C 4.727885 1.344100 3.985871 4.130511 4.408101 18 C 5.654187 2.403188 3.559651 5.047412 5.352888 19 C 5.840727 3.578564 2.340825 4.853869 5.128380 20 C 5.127900 4.059019 1.353881 3.791731 4.068723 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043029 4.676837 2.908478 3.875470 23 C 1.715246 6.067847 7.070926 4.513707 5.440522 24 C 2.543585 6.207129 6.667884 4.945359 5.920055 25 C 3.989726 7.227469 7.717022 6.399720 7.376925 26 C 4.706888 8.078074 9.050442 7.371821 8.335446 27 C 6.080715 9.165277 10.091701 8.702263 9.672435 28 C 6.768577 9.488071 9.982062 9.169492 10.147713 29 C 6.299527 8.782439 8.796604 8.416842 9.385619 30 C 4.984011 7.642055 7.586368 7.033256 8.001466 31 C 8.198321 10.746090 11.237617 10.595654 11.573776 32 H 7.349759 6.895395 5.482543 4.583091 3.631658 33 H 7.407198 7.256975 2.729025 4.921765 4.570600 34 H 3.018224 2.587543 4.477517 2.442040 2.841394 35 H 6.293318 2.667598 4.490994 6.025424 6.378042 36 H 3.734812 5.615812 3.049889 3.327898 4.061972 37 H 2.445127 6.680524 8.106833 5.281974 6.153433 38 H 4.432861 8.064015 9.387673 7.233584 8.164924 39 H 6.777193 9.909861 11.104485 9.497170 10.454781 40 H 7.123241 9.273906 8.937773 9.029043 9.979990 41 H 4.917423 7.245387 6.664618 6.578779 7.519676 42 H 5.271264 6.495196 2.225567 3.351894 3.511739 43 H 4.669686 6.972015 3.800552 2.603246 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631428 6.149760 0.000000 10 N 15.703770 14.236836 13.663462 7.611628 0.000000 11 C 1.353518 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605111 13 C 3.609055 2.433165 1.453566 4.889110 12.317396 14 C 4.483902 2.892178 2.443018 3.775252 11.368150 15 C 4.971075 3.803243 3.318040 3.608689 10.979041 16 C 5.595706 4.301713 4.237494 4.032431 11.141358 17 C 6.188678 5.257706 5.168527 4.840259 11.398703 18 C 6.461139 5.924852 5.537838 5.119918 11.272395 19 C 5.709965 5.415863 4.763854 5.067910 11.465382 20 C 4.812833 4.326407 3.558921 4.528931 11.473743 21 C 5.797497 4.356954 3.771496 2.408888 9.944691 22 C 7.093207 5.403192 5.045436 1.298976 8.870313 23 C 9.187368 7.245962 7.168663 2.302879 7.767256 24 C 9.312576 7.570013 7.251467 1.377567 6.860779 25 C 10.644331 8.983055 8.578333 2.458343 5.386331 26 C 11.819910 10.043774 9.750492 3.742930 4.826512 27 C 13.055268 11.343752 10.981968 4.878183 3.505836 28 C 13.237170 11.694031 11.181563 5.072068 2.591269 29 C 12.207186 10.805681 10.183609 4.219299 3.506762 30 C 10.879732 9.433894 8.845304 2.835123 4.828024 31 C 14.596668 13.098709 12.549414 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592945 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523184 34 H 5.900861 4.283895 4.497035 4.116730 11.224219 35 H 7.498402 7.007413 6.620399 5.564415 11.036546 36 H 6.053452 4.900908 4.048600 2.563375 9.699532 37 H 10.039784 8.015494 8.055063 3.345832 7.735468 38 H 11.858804 9.958861 9.807670 4.102790 5.627077 39 H 13.963048 12.181275 11.888682 5.843228 3.487548 40 H 12.527347 11.279536 10.552017 4.848000 3.489234 41 H 10.105105 8.806824 8.111051 2.455909 5.645098 42 H 3.933812 3.308818 2.068162 4.953002 12.119051 43 H 4.151260 2.777278 2.083056 5.069457 12.363623 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728994 4.147448 2.693472 1.564604 0.000000 16 C 5.128737 5.061700 3.899323 2.590035 1.480202 17 C 5.859838 5.751930 4.987316 3.820589 2.451459 18 C 6.429674 5.890146 5.302981 4.367073 2.817370 19 C 5.896766 4.974739 4.499925 3.878084 2.432918 20 C 4.954898 3.927213 3.173986 2.670631 1.470328 21 C 5.504804 4.803840 2.594548 1.468690 1.579008 22 C 6.625058 6.179170 3.870355 2.617946 2.687740 23 C 8.502059 8.398432 6.064357 4.790259 4.901979 24 C 8.810223 8.384718 6.022283 4.833920 4.743999 25 C 10.213153 9.657221 7.297463 6.185318 5.977503 26 C 11.293658 10.883733 8.494784 7.339732 7.187774 27 C 12.586667 12.074061 9.691822 8.585297 8.361781 28 C 12.905838 12.177936 9.853840 8.844153 8.514007 29 C 11.980776 11.102966 8.849891 7.920186 7.527311 30 C 10.616612 9.799974 7.524117 6.552370 6.201301 31 C 14.302703 13.513426 11.209896 10.236611 9.869970 32 H 1.080558 3.136397 4.464448 4.893997 5.510616 33 H 3.150224 1.079874 2.880672 4.053927 4.431098 34 H 5.197124 5.480929 4.174466 2.767139 2.219658 35 H 7.490135 6.939131 6.342649 5.371270 3.809838 36 H 5.979199 4.909073 2.751990 2.176829 2.208760 37 H 9.266445 9.315645 7.002663 5.729705 5.880974 38 H 11.218082 11.004242 8.614114 7.404880 7.356857 39 H 13.434292 13.015127 10.615808 9.482715 9.295007 40 H 12.411970 11.377159 9.218701 8.392538 7.928401 41 H 9.945471 8.984398 6.793449 5.917832 5.503900 42 H 4.148003 2.668053 1.085291 2.174098 2.902366 43 H 3.892272 3.181474 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739516 4.074943 3.652118 2.647955 22 C 3.120761 4.175544 4.701422 4.624036 3.882097 23 C 4.785559 5.663647 6.406497 6.685830 6.159129 24 C 4.868162 5.629283 6.071520 6.229797 5.779768 25 C 6.116037 6.703823 6.959554 7.137223 6.835643 26 C 7.166889 7.728062 8.093854 8.394721 8.127356 27 C 8.372598 8.832719 9.065613 9.361661 9.184361 28 C 8.669423 9.043878 9.054454 9.244651 9.139902 29 C 7.830777 8.192869 8.061830 8.124743 8.018842 30 C 6.527857 6.990471 6.956107 6.995235 6.788738 31 C 10.029747 10.332839 10.260021 10.452308 10.416202 32 H 5.678984 6.343369 7.039241 6.656090 5.813233 33 H 5.513168 6.108101 5.996181 4.905774 3.913856 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306109 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393328 4.393469 3.716290 2.719982 37 H 5.619812 6.447359 7.277656 7.658514 7.171685 38 H 7.203149 7.825890 8.373742 8.753950 8.435815 39 H 9.221462 9.674556 9.978282 10.340716 10.172206 40 H 8.333633 8.617216 8.309270 8.278418 8.238865 41 H 5.998338 6.449458 6.271972 6.162962 5.940972 42 H 4.301863 5.233566 5.253076 4.242995 2.943950 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588191 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024652 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777032 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795063 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398508 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344898 9.049774 9.480730 10.914472 33 H 5.013458 6.460470 8.788293 8.611402 9.788186 34 H 2.957255 3.082339 4.330636 4.711487 6.048835 35 H 4.911963 5.352014 6.820736 6.401357 7.109061 36 H 1.084771 2.124516 4.474398 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725190 2.737166 2.160307 39 H 8.228434 6.870010 5.065828 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629145 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760565 4.149339 6.477272 6.206927 7.349720 43 H 3.055406 4.069635 6.033439 6.079955 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783047 2.406423 1.384309 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928493 13.250627 13.647946 12.780758 11.405860 33 H 11.075550 12.195847 12.177297 11.026024 9.778395 34 H 6.957518 8.235179 8.702308 8.003049 6.681383 35 H 8.179889 9.038493 8.958998 7.997444 7.017681 36 H 6.266690 7.325074 7.300061 6.200676 4.911991 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629522 9.736918 9.744171 8.637502 7.372433 43 H 8.475231 9.679321 9.902804 8.966625 7.654533 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093407 5.613454 6.080083 0.000000 35 H 10.079099 8.068061 6.990093 4.187498 0.000000 36 H 8.614028 6.907119 4.888416 3.966266 5.163317 37 H 6.629583 9.734652 9.760874 5.038966 7.636626 38 H 4.579474 11.774127 11.296489 6.834114 8.511942 39 H 2.673054 14.055440 13.177924 9.004471 9.926934 40 H 2.673625 13.260591 11.199741 8.624884 8.188849 41 H 4.594424 10.786819 8.888483 6.298109 6.382762 42 H 11.046244 5.198020 2.576387 4.787134 6.238438 43 H 11.257249 4.795943 3.547665 4.770929 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630425 2.244212 0.000000 39 H 8.328823 4.695333 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093063 4.788844 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880049 10.713786 8.883994 43 H 3.190409 6.906003 8.539538 10.563609 9.380921 41 42 43 41 H 0.000000 42 H 6.534144 0.000000 43 H 6.999165 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137403735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000063 -0.000043 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2452. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2278 1531. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2452. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2826 104. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001160 -0.000000031 -0.000000424 2 9 0.000000660 0.000001965 -0.000000404 3 9 0.000001459 -0.000000166 0.000000569 4 8 -0.000000360 -0.000000136 -0.000000303 5 1 -0.000000595 -0.000000011 -0.000000060 6 7 0.000000961 -0.000000202 0.000000219 7 7 0.000000039 -0.000000125 -0.000000008 8 7 0.000000363 -0.000000565 0.000000269 9 7 -0.000000270 -0.000000185 0.000000088 10 7 -0.000000406 -0.000000501 -0.000000459 11 6 0.000000046 -0.000000437 0.000000400 12 6 0.000000801 -0.000000789 0.000000730 13 6 0.000000128 -0.000000789 0.000000251 14 6 -0.000000289 -0.000000268 0.000000182 15 6 0.000000706 0.000000196 -0.000000094 16 6 0.000000196 0.000001055 -0.000000205 17 6 0.000000702 0.000001240 -0.000000197 18 6 0.000001442 0.000001269 0.000000133 19 6 0.000001490 0.000001017 0.000000279 20 6 0.000001018 0.000000060 0.000000532 21 6 0.000000299 -0.000000320 0.000000191 22 6 -0.000000427 -0.000000164 -0.000000090 23 6 -0.000001105 0.000000301 -0.000000711 24 6 -0.000000761 -0.000000034 -0.000000180 25 6 -0.000000654 -0.000000023 -0.000000251 26 6 -0.000001069 0.000000100 -0.000000658 27 6 -0.000001119 0.000000230 -0.000000225 28 6 -0.000000665 -0.000000306 -0.000000073 29 6 -0.000000165 -0.000000280 0.000000250 30 6 -0.000000211 -0.000000575 -0.000000060 31 6 -0.000000518 -0.000000081 0.000000150 32 1 0.000000040 0.000000071 -0.000000082 33 1 0.000001212 -0.000000875 0.000000813 34 1 -0.000000161 0.000000917 -0.000000423 35 1 0.000001623 0.000001584 0.000000082 36 1 0.000000410 -0.000000568 0.000000416 37 1 -0.000001649 0.000000290 -0.000000725 38 1 -0.000001543 0.000000147 -0.000000670 39 1 -0.000001448 0.000000115 -0.000000607 40 1 0.000000289 -0.000000536 0.000000289 41 1 0.000000231 -0.000000381 0.000000165 42 1 0.000000582 -0.000000980 0.000000595 43 1 -0.000000118 -0.000001227 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000068 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 31 125 128 DE= 8.64D-12 DEPred=-3.62D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00191 0.00260 0.00392 0.00461 0.00872 Eigenvalues --- 0.01231 0.01419 0.01564 0.01659 0.01827 Eigenvalues --- 0.01887 0.01970 0.02001 0.02044 0.02121 Eigenvalues --- 0.02131 0.02148 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02261 0.02343 0.02446 Eigenvalues --- 0.02493 0.02559 0.02596 0.02630 0.02831 Eigenvalues --- 0.03131 0.03843 0.04733 0.05328 0.05683 Eigenvalues --- 0.05728 0.05941 0.06639 0.06815 0.07605 Eigenvalues --- 0.08065 0.08527 0.09232 0.10332 0.12459 Eigenvalues --- 0.13149 0.14642 0.15573 0.15827 0.15894 Eigenvalues --- 0.15965 0.16000 0.16002 0.16020 0.16100 Eigenvalues --- 0.16504 0.17516 0.19390 0.20476 0.21248 Eigenvalues --- 0.22019 0.22587 0.22887 0.22952 0.23968 Eigenvalues --- 0.24095 0.24303 0.24389 0.24707 0.24994 Eigenvalues --- 0.25419 0.25853 0.26239 0.27473 0.28795 Eigenvalues --- 0.29288 0.29853 0.30945 0.31898 0.32466 Eigenvalues --- 0.33195 0.34307 0.34424 0.34969 0.35166 Eigenvalues --- 0.35274 0.35331 0.35389 0.35437 0.35475 Eigenvalues --- 0.35536 0.35636 0.35772 0.35816 0.35996 Eigenvalues --- 0.36042 0.36262 0.36960 0.40743 0.42493 Eigenvalues --- 0.42765 0.43758 0.45006 0.46084 0.46662 Eigenvalues --- 0.46924 0.47866 0.48441 0.49536 0.50348 Eigenvalues --- 0.51586 0.51720 0.51857 0.53058 0.53944 Eigenvalues --- 0.54746 0.56744 0.57382 0.59124 0.60789 Eigenvalues --- 0.65040 0.68274 1.33029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.19211041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63759 0.36241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 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-0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.175385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714833 5.283728 7.309064 2 9 0 -1.130379 7.886286 3.768926 3 9 0 3.826248 9.716514 3.933255 4 8 0 3.137655 5.680851 4.877207 5 1 0 3.380831 5.430048 3.960016 6 7 0 5.335955 7.391615 0.973724 7 7 0 4.510261 5.992804 2.527549 8 7 0 5.002904 7.110396 3.114385 9 7 0 2.012576 7.549085 8.470225 10 7 0 -0.431805 9.366587 15.445794 11 6 0 4.730248 6.212088 1.245472 12 6 0 5.485297 7.930085 2.170495 13 6 0 4.930811 7.266231 4.557774 14 6 0 3.525325 6.992678 5.056352 15 6 0 2.377718 8.046679 4.914704 16 6 0 1.039999 7.523714 4.556915 17 6 0 0.084620 8.353338 4.103957 18 6 0 0.277528 9.784773 4.203509 19 6 0 1.553405 10.216478 4.185615 20 6 0 2.587007 9.398803 4.376353 21 6 0 3.030345 7.621059 6.288092 22 6 0 2.280744 6.932600 7.358753 23 6 0 1.075184 5.487426 8.887489 24 6 0 1.326180 6.745624 9.353969 25 6 0 0.940861 7.293137 10.667807 26 6 0 0.253350 6.519235 11.609343 27 6 0 -0.101859 7.047243 12.837603 28 6 0 0.228717 8.370369 13.146679 29 6 0 0.915522 9.153467 12.215211 30 6 0 1.265681 8.614946 10.988958 31 6 0 -0.136862 8.921815 14.418777 32 1 0 4.443839 5.496624 0.488051 33 1 0 5.924457 8.890481 2.396120 34 1 0 0.834948 6.468729 4.676340 35 1 0 -0.580595 10.403724 4.459090 36 1 0 3.635162 8.426720 6.690380 37 1 0 0.561164 4.674033 9.376905 38 1 0 -0.009984 5.491707 11.387301 39 1 0 -0.634256 6.439775 13.560119 40 1 0 1.171517 10.178979 12.455119 41 1 0 1.797536 9.215116 10.261757 42 1 0 5.269814 8.266267 4.808497 43 1 0 5.592498 6.534137 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743405 5.140101 4.309629 0.981466 0.000000 6 N 7.595542 7.061964 4.055021 4.795458 4.072861 7 N 5.583914 6.078084 4.038551 2.739024 1.908997 8 N 5.634134 6.216719 2.974377 2.937736 2.483905 9 N 2.562965 5.665163 5.345209 4.203080 5.167633 10 N 9.353297 11.791036 12.279740 11.748223 12.726179 11 C 6.835330 6.596795 4.508036 4.001007 3.130696 12 C 6.901050 6.806178 3.008504 4.230456 3.725768 13 C 4.673589 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715680 3.693951 2.418642 2.485166 2.960477 16 C 3.612100 2.337290 3.600070 2.810496 3.196752 17 C 4.727877 1.344100 3.985871 4.130512 4.408101 18 C 5.654178 2.403188 3.559650 5.047412 5.352888 19 C 5.840721 3.578564 2.340826 4.853871 5.128382 20 C 5.127897 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043028 4.676836 2.908478 3.875471 23 C 1.715246 6.067843 7.070925 4.513709 5.440523 24 C 2.543586 6.207132 6.667883 4.945360 5.920056 25 C 3.989726 7.227476 7.717021 6.399721 7.376925 26 C 4.706889 8.078098 9.050443 7.371822 8.335446 27 C 6.080715 9.165301 10.091702 8.702264 9.672435 28 C 6.768577 9.488083 9.982059 9.169493 10.147713 29 C 6.299528 8.782436 8.796598 8.416843 9.385619 30 C 4.984011 7.642048 7.586363 7.033257 8.001466 31 C 8.198321 10.746103 11.237614 10.595654 11.573776 32 H 7.349763 6.895400 5.482547 4.583093 3.631661 33 H 7.407201 7.256977 2.729029 4.921766 4.570602 34 H 3.018222 2.587543 4.477516 2.442039 2.841390 35 H 6.293306 2.667598 4.490994 6.025423 6.378042 36 H 3.734814 5.615811 3.049889 3.327898 4.061972 37 H 2.445127 6.680517 8.106831 5.281976 6.153435 38 H 4.432862 8.064051 9.387677 7.233584 8.164925 39 H 6.777194 9.909894 11.104487 9.497171 10.454782 40 H 7.123241 9.273894 8.937765 9.029043 9.979990 41 H 4.917423 7.245366 6.664609 6.578779 7.519675 42 H 5.271267 6.495195 2.225567 3.351894 3.511740 43 H 4.669693 6.972015 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149759 0.000000 10 N 15.703770 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889108 12.317391 14 C 4.483903 2.892178 2.443018 3.775252 11.368149 15 C 4.971077 3.803242 3.318038 3.608692 10.979045 16 C 5.595709 4.301712 4.237493 4.032436 11.141367 17 C 6.188683 5.257707 5.168528 4.840262 11.398712 18 C 6.461146 5.924854 5.537839 5.119918 11.272400 19 C 5.709972 5.415866 4.763856 5.067910 11.465383 20 C 4.812837 4.326408 3.558922 4.528931 11.473743 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245965 7.168665 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043774 9.750489 3.742930 4.826512 27 C 13.055269 11.343752 10.981965 4.878183 3.505835 28 C 13.237170 11.694031 11.181561 5.072068 2.591268 29 C 12.207186 10.805680 10.183607 4.219299 3.506762 30 C 10.879732 9.433894 8.845304 2.835123 4.828024 31 C 14.596667 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348259 14.523179 34 H 5.900860 4.283892 4.497032 4.116739 11.224232 35 H 7.498409 7.007415 6.620400 5.564414 11.036551 36 H 6.053453 4.900909 4.048600 2.563373 9.699528 37 H 10.039788 8.015498 8.055065 3.345832 7.735469 38 H 11.858807 9.958862 9.807668 4.102790 5.627077 39 H 13.963050 12.181274 11.888678 5.843227 3.487547 40 H 12.527345 11.279536 10.552016 4.848000 3.489234 41 H 10.105104 8.806824 8.111052 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151259 2.777278 2.083056 5.069454 12.363617 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128738 5.061701 3.899323 2.590035 1.480202 17 C 5.859842 5.751933 4.987316 3.820589 2.451459 18 C 6.429679 5.890151 5.302980 4.367072 2.817369 19 C 5.896772 4.974744 4.499926 3.878084 2.432919 20 C 4.954901 3.927216 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064359 4.790260 4.901978 24 C 8.810225 8.384718 6.022282 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977506 26 C 11.293660 10.883731 8.494779 7.339731 7.187782 27 C 12.586669 12.074059 9.691816 8.585296 8.361788 28 C 12.905839 12.177934 9.853837 8.844153 8.514011 29 C 11.980777 11.102964 8.849890 7.920185 7.527310 30 C 10.616612 9.799973 7.524117 6.552370 6.201299 31 C 14.302704 13.513423 11.209891 10.236610 9.869974 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431098 34 H 5.197122 5.480927 4.174465 2.767139 2.219658 35 H 7.490140 6.939135 6.342649 5.371269 3.809837 36 H 5.979199 4.909073 2.751990 2.176829 2.208760 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218085 11.004241 8.614107 7.404879 7.356868 39 H 13.434295 13.015125 10.615801 9.482714 9.295016 40 H 12.411969 11.377157 9.218701 8.392537 7.928397 41 H 9.945470 8.984398 6.793452 5.917831 5.503893 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175543 4.701418 4.624033 3.882095 23 C 4.785559 5.663643 6.406490 6.685825 6.159126 24 C 4.868167 5.629285 6.071518 6.229795 5.779767 25 C 6.116044 6.703828 6.959555 7.137222 6.835643 26 C 7.166905 7.728080 8.093868 8.394729 8.127362 27 C 8.372613 8.832737 9.065627 9.361669 9.184366 28 C 8.669431 9.043886 9.054458 9.244651 9.139902 29 C 7.830777 8.192866 8.061821 8.124734 8.018837 30 C 6.527855 6.990464 6.956095 6.995224 6.788731 31 C 10.029756 10.332848 10.260026 10.452309 10.416202 32 H 5.678986 6.343374 7.039247 6.656097 5.813237 33 H 5.513168 6.108104 5.996185 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393327 4.393466 3.716288 2.719980 37 H 5.619810 6.447353 7.277646 7.658507 7.171681 38 H 7.203172 7.825918 8.373765 8.753966 8.435825 39 H 9.221482 9.674581 9.978302 10.340729 10.172214 40 H 8.333628 8.617205 8.309253 8.278402 8.238856 41 H 5.998327 6.449438 6.271946 6.162940 5.940959 42 H 4.301861 5.233564 5.253075 4.242995 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914475 33 H 5.013458 6.460470 8.788294 8.611401 9.788184 34 H 2.957258 3.082343 4.330640 4.711495 6.048846 35 H 4.911960 5.352009 6.820726 6.401353 7.109060 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349716 43 H 3.055406 4.069636 6.033442 6.079955 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647949 12.780759 11.405861 33 H 11.075547 12.195843 12.177294 11.026021 9.778393 34 H 6.957537 8.235199 8.702320 8.003054 6.681386 35 H 8.179904 9.038508 8.959001 7.997432 7.017666 36 H 6.266686 7.325069 7.300057 6.200674 4.911989 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736911 9.744165 8.637499 7.372431 43 H 8.475221 9.679311 9.902799 8.966625 7.654535 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093420 5.613453 6.080081 0.000000 35 H 10.079103 8.068068 6.990097 4.187498 0.000000 36 H 8.614024 6.907120 4.888416 3.966268 5.163313 37 H 6.629583 9.734657 9.760876 5.038968 7.636614 38 H 4.579474 11.774133 11.296486 6.834140 8.511968 39 H 2.673054 14.055446 13.177919 9.004495 9.926958 40 H 2.673625 13.260591 11.199738 8.624884 8.188827 41 H 4.594424 10.786818 8.888482 6.298103 6.382730 42 H 11.046238 5.198020 2.576386 4.787133 6.238437 43 H 11.257243 4.795942 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328817 4.695334 2.451466 0.000000 40 H 6.509392 6.336590 4.950424 4.296916 0.000000 41 H 4.093064 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880040 10.713776 8.883993 43 H 3.190409 6.906009 8.539524 10.563596 9.380924 41 42 43 41 H 0.000000 42 H 6.534147 0.000000 43 H 6.999173 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135723173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000024 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2754 1315. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2533 1743. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001039 0.000000112 -0.000000472 2 9 0.000000619 0.000001985 -0.000000422 3 9 0.000001332 -0.000000241 0.000000613 4 8 -0.000000522 -0.000000143 -0.000000203 5 1 -0.000000521 -0.000000025 -0.000000187 6 7 0.000000737 -0.000000445 0.000000445 7 7 -0.000000048 -0.000000331 0.000000049 8 7 0.000000315 -0.000000640 0.000000490 9 7 -0.000000265 -0.000000212 -0.000000128 10 7 -0.000000519 -0.000000263 0.000000015 11 6 0.000000283 -0.000000047 0.000000126 12 6 0.000000857 -0.000000692 0.000000371 13 6 0.000000230 -0.000000800 0.000000359 14 6 -0.000000002 -0.000000309 0.000000163 15 6 0.000000539 0.000000304 0.000000168 16 6 0.000000287 0.000000874 -0.000000190 17 6 0.000000672 0.000001342 -0.000000198 18 6 0.000001441 0.000001358 0.000000093 19 6 0.000001554 0.000000685 0.000000362 20 6 0.000001173 0.000000310 0.000000300 21 6 0.000000112 -0.000000281 0.000000184 22 6 -0.000000366 -0.000000082 -0.000000064 23 6 -0.000001191 0.000000129 -0.000000530 24 6 -0.000000726 -0.000000015 -0.000000274 25 6 -0.000000681 -0.000000091 -0.000000214 26 6 -0.000001194 0.000000046 -0.000000443 27 6 -0.000001111 0.000000094 -0.000000395 28 6 -0.000000603 -0.000000176 -0.000000080 29 6 -0.000000132 -0.000000387 0.000000165 30 6 -0.000000136 -0.000000291 0.000000074 31 6 -0.000000432 -0.000000374 -0.000000382 32 1 0.000000025 0.000000088 -0.000000000 33 1 0.000001243 -0.000000854 0.000000808 34 1 -0.000000168 0.000000937 -0.000000386 35 1 0.000001583 0.000001611 0.000000074 36 1 0.000000384 -0.000000625 0.000000349 37 1 -0.000001641 0.000000274 -0.000000717 38 1 -0.000001598 0.000000205 -0.000000693 39 1 -0.000001506 0.000000123 -0.000000639 40 1 0.000000340 -0.000000542 0.000000290 41 1 0.000000253 -0.000000422 0.000000219 42 1 0.000000595 -0.000000992 0.000000574 43 1 -0.000000178 -0.000001197 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000039 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.86D-11 DEPred=-1.18D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00191 0.00260 0.00392 0.00461 0.00872 Eigenvalues --- 0.01231 0.01419 0.01564 0.01659 0.01827 Eigenvalues --- 0.01887 0.01970 0.02001 0.02044 0.02121 Eigenvalues --- 0.02131 0.02148 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02261 0.02343 0.02446 Eigenvalues --- 0.02493 0.02559 0.02596 0.02630 0.02831 Eigenvalues --- 0.03131 0.03843 0.04733 0.05328 0.05683 Eigenvalues --- 0.05728 0.05941 0.06639 0.06815 0.07605 Eigenvalues --- 0.08065 0.08527 0.09232 0.10332 0.12459 Eigenvalues --- 0.13149 0.14642 0.15573 0.15827 0.15894 Eigenvalues --- 0.15965 0.16000 0.16002 0.16020 0.16100 Eigenvalues --- 0.16504 0.17516 0.19390 0.20476 0.21248 Eigenvalues --- 0.22019 0.22587 0.22887 0.22952 0.23968 Eigenvalues --- 0.24095 0.24303 0.24389 0.24707 0.24994 Eigenvalues --- 0.25419 0.25853 0.26239 0.27473 0.28795 Eigenvalues --- 0.29288 0.29853 0.30945 0.31898 0.32466 Eigenvalues --- 0.33195 0.34307 0.34424 0.34969 0.35166 Eigenvalues --- 0.35274 0.35331 0.35389 0.35437 0.35475 Eigenvalues --- 0.35536 0.35636 0.35772 0.35816 0.35996 Eigenvalues --- 0.36042 0.36262 0.36960 0.40743 0.42493 Eigenvalues --- 0.42765 0.43758 0.45006 0.46084 0.46662 Eigenvalues --- 0.46924 0.47866 0.48441 0.49536 0.50348 Eigenvalues --- 0.51586 0.51720 0.51857 0.53058 0.53944 Eigenvalues --- 0.54746 0.56744 0.57382 0.59124 0.60789 Eigenvalues --- 0.65040 0.68274 1.33029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.28780595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.90750769D-03 Skip linear search -- no minimum in search direction. 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 3.29566 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 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2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30849 0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04938 0.00000 0.00000 0.00000 0.00000 0.04938 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 -0.00000 0.00000 0.00001 0.00001 -0.10103 D76 3.01425 0.00000 0.00000 0.00001 0.00001 3.01427 D77 1.23576 -0.00000 0.00000 0.00001 0.00001 1.23577 D78 -1.93212 0.00000 0.00000 0.00001 0.00001 -1.93211 D79 -2.69642 -0.00000 0.00000 0.00001 0.00001 -2.69641 D80 0.41888 -0.00000 0.00000 0.00001 0.00001 0.41889 D81 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14115 D84 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13154 -0.00000 0.00000 -0.00006 -0.00006 -3.13160 D86 0.01007 -0.00000 0.00000 -0.00006 -0.00006 0.01001 D87 0.01001 -0.00000 0.00000 -0.00006 -0.00006 0.00995 D88 -3.13156 -0.00000 0.00000 -0.00006 -0.00006 -3.13162 D89 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00001 -0.00001 0.00125 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00046 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.003948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714876 5.283718 7.309078 2 9 0 -1.130384 7.886266 3.768957 3 9 0 3.826236 9.716515 3.933246 4 8 0 3.137669 5.680852 4.877209 5 1 0 3.380844 5.430048 3.960018 6 7 0 5.335932 7.391622 0.973712 7 7 0 4.510263 5.992806 2.527545 8 7 0 5.002901 7.110403 3.114376 9 7 0 2.012585 7.549087 8.470226 10 7 0 -0.431836 9.366597 15.445778 11 6 0 4.730238 6.212090 1.245466 12 6 0 5.485279 7.930095 2.170481 13 6 0 4.930816 7.266240 4.557765 14 6 0 3.525333 6.992681 5.056351 15 6 0 2.377720 8.046676 4.914709 16 6 0 1.040001 7.523704 4.556931 17 6 0 0.084615 8.353324 4.103978 18 6 0 0.277517 9.784760 4.203526 19 6 0 1.553393 10.216470 4.185622 20 6 0 2.587000 9.398800 4.376354 21 6 0 3.030357 7.621061 6.288093 22 6 0 2.280764 6.932599 7.358758 23 6 0 1.075220 5.487417 8.887501 24 6 0 1.326197 6.745622 9.353972 25 6 0 0.940866 7.293138 10.667806 26 6 0 0.253298 6.519255 11.609315 27 6 0 -0.101920 7.047265 12.837572 28 6 0 0.228704 8.370374 13.146670 29 6 0 0.915564 9.153453 12.215228 30 6 0 1.265732 8.614930 10.988978 31 6 0 -0.136885 8.921822 14.418765 32 1 0 4.443829 5.496622 0.488048 33 1 0 5.924432 8.890495 2.396101 34 1 0 0.834956 6.468719 4.676360 35 1 0 -0.580606 10.403707 4.459113 36 1 0 3.635173 8.426725 6.690377 37 1 0 0.561215 4.674018 9.376922 38 1 0 -0.010079 5.491743 11.387254 39 1 0 -0.634362 6.439812 13.560068 40 1 0 1.171595 10.178952 12.455153 41 1 0 1.797630 9.215086 10.261797 42 1 0 5.269815 8.266277 4.808485 43 1 0 5.592508 6.534150 5.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845355 4.930349 4.201401 0.000000 5 H 3.743403 5.140106 4.309628 0.981466 0.000000 6 N 7.595537 7.061962 4.055016 4.795455 4.072858 7 N 5.583910 6.078092 4.038552 2.739024 1.908995 8 N 5.634129 6.216722 2.974376 2.937735 2.483903 9 N 2.562965 5.665145 5.345210 4.203080 5.167633 10 N 9.353297 11.790992 12.279740 11.748223 12.726179 11 C 6.835325 6.596799 4.508034 4.001005 3.130694 12 C 6.901045 6.806177 3.008498 4.230454 3.725765 13 C 4.673584 6.143679 2.759342 2.414721 2.476149 14 C 3.357542 4.912391 2.961618 1.379591 1.914327 15 C 3.715683 3.693951 2.418643 2.485166 2.960479 16 C 3.612106 2.337290 3.600070 2.810497 3.196755 17 C 4.727886 1.344100 3.985871 4.130512 4.408105 18 C 5.654187 2.403188 3.559651 5.047412 5.352891 19 C 5.840727 3.578564 2.340826 4.853870 5.128383 20 C 5.127901 4.059019 1.353881 3.791732 4.068724 21 C 2.869855 4.871154 3.251101 2.401358 3.216102 22 C 1.743991 5.043023 4.676838 2.908478 3.875470 23 C 1.715246 6.067838 7.070927 4.513707 5.440522 24 C 2.543585 6.207113 6.667884 4.945359 5.920055 25 C 3.989726 7.227447 7.717021 6.399721 7.376925 26 C 4.706889 8.078026 9.050437 7.371823 8.335447 27 C 6.080715 9.165230 10.091696 8.702264 9.672436 28 C 6.768577 9.488043 9.982060 9.169493 10.147713 29 C 6.299527 8.782434 8.796606 8.416842 9.385619 30 C 4.984011 7.642056 7.586371 7.033256 8.001466 31 C 8.198321 10.746060 11.237614 10.595654 11.573776 32 H 7.349759 6.895405 5.482545 4.583091 3.631658 33 H 7.407196 7.256972 2.729021 4.921764 4.570599 34 H 3.018227 2.587543 4.477517 2.442040 2.841395 35 H 6.293316 2.667598 4.490994 6.025424 6.378046 36 H 3.734812 5.615810 3.049892 3.327898 4.061972 37 H 2.445127 6.680517 8.106833 5.281974 6.153433 38 H 4.432861 8.063949 9.387665 7.233586 8.164925 39 H 6.777193 9.909799 11.104478 9.497172 10.454782 40 H 7.123241 9.273915 8.937778 9.029042 9.979990 41 H 4.917423 7.245412 6.664626 6.578777 7.519675 42 H 5.271264 6.495197 2.225568 3.351895 3.511738 43 H 4.669685 6.972017 3.800553 2.603247 2.692521 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631430 6.149761 0.000000 10 N 15.703770 14.236838 13.663465 7.611627 0.000000 11 C 1.353518 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605112 13 C 3.609055 2.433165 1.453566 4.889113 12.317401 14 C 4.483901 2.892179 2.443018 3.775253 11.368151 15 C 4.971074 3.803245 3.318039 3.608686 10.979035 16 C 5.595706 4.301718 4.237495 4.032424 11.141344 17 C 6.188681 5.257713 5.168531 4.840247 11.398679 18 C 6.461143 5.924860 5.537842 5.119904 11.272368 19 C 5.709968 5.415869 4.763857 5.067901 11.465362 20 C 4.812833 4.326411 3.558923 4.528927 11.473733 21 C 5.797497 4.356955 3.771496 2.408888 9.944691 22 C 7.093206 5.403194 5.045436 1.298976 8.870312 23 C 9.187367 7.245963 7.168663 2.302879 7.767256 24 C 9.312576 7.570015 7.251468 1.377567 6.860779 25 C 10.644330 8.983057 8.578335 2.458343 5.386331 26 C 11.819910 10.043777 9.750497 3.742930 4.826511 27 C 13.055267 11.343755 10.981973 4.878183 3.505835 28 C 13.237169 11.694033 11.181566 5.072068 2.591268 29 C 12.207186 10.805681 10.183609 4.219299 3.506761 30 C 10.879732 9.433895 8.845303 2.835123 4.828023 31 C 14.596667 13.098711 12.549416 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129288 7.348260 14.523185 34 H 5.900859 4.283898 4.497035 4.116725 11.224207 35 H 7.498406 7.007421 6.620402 5.564397 11.036509 36 H 6.053452 4.900910 4.048601 2.563377 9.699535 37 H 10.039783 8.015494 8.055062 3.345832 7.735468 38 H 11.858804 9.958865 9.807678 4.102790 5.627077 39 H 13.963048 12.181279 11.888688 5.843228 3.487547 40 H 12.527346 11.279536 10.552015 4.848000 3.489234 41 H 10.105104 8.806823 8.111047 2.455909 5.645098 42 H 3.933812 3.308818 2.068162 4.953005 12.119057 43 H 4.151261 2.777277 2.083056 5.069461 12.363633 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612254 1.516181 0.000000 15 C 4.728995 4.147445 2.693471 1.564603 0.000000 16 C 5.128740 5.061698 3.899324 2.590035 1.480202 17 C 5.859845 5.751930 4.987318 3.820590 2.451459 18 C 6.429682 5.890147 5.302981 4.367072 2.817369 19 C 5.896772 4.974740 4.499926 3.878084 2.432918 20 C 4.954901 3.927212 3.173987 2.670632 1.470328 21 C 5.504805 4.803840 2.594548 1.468690 1.579008 22 C 6.625058 6.179170 3.870356 2.617946 2.687740 23 C 8.502058 8.398431 6.064358 4.790259 4.901978 24 C 8.810223 8.384718 6.022286 4.833920 4.743996 25 C 10.213153 9.657222 7.297467 6.185319 5.977498 26 C 11.293658 10.883735 8.494794 7.339733 7.187763 27 C 12.586667 12.074064 9.691831 8.585298 8.361770 28 C 12.905838 12.177937 9.853845 8.844154 8.514002 29 C 11.980777 11.102965 8.849890 7.920186 7.527312 30 C 10.616612 9.799973 7.524115 6.552370 6.201304 31 C 14.302703 13.513427 11.209900 10.236611 9.869964 32 H 1.080558 3.136397 4.464448 4.893998 5.510618 33 H 3.150224 1.079874 2.880672 4.053925 4.431093 34 H 5.197125 5.480926 4.174467 2.767139 2.219658 35 H 7.490143 6.939132 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266444 9.315644 7.002664 5.729705 5.880974 38 H 11.218082 11.004246 8.614128 7.404882 7.356841 39 H 13.434292 13.015131 10.615821 9.482717 9.294992 40 H 12.411970 11.377157 9.218697 8.392537 7.928407 41 H 9.945471 8.984395 6.793441 5.917830 5.503911 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892271 3.181475 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739514 4.074940 3.652117 2.647955 22 C 3.120759 4.175539 4.701416 4.624032 3.882095 23 C 4.785556 5.663640 6.406489 6.685825 6.159127 24 C 4.868155 5.629270 6.071506 6.229787 5.779763 25 C 6.116027 6.703805 6.959534 7.137210 6.835637 26 C 7.166865 7.728024 8.093814 8.394693 8.127341 27 C 8.372575 8.832681 9.065572 9.361632 9.184346 28 C 8.669410 9.043856 9.054429 9.244633 9.139894 29 C 7.830777 8.192866 8.061824 8.124740 8.018842 30 C 6.527860 6.990472 6.956107 6.995236 6.788740 31 C 10.029734 10.332816 10.259994 10.452289 10.416192 32 H 5.678988 6.343378 7.039251 6.656098 5.813238 33 H 5.513164 6.108098 5.996178 4.905771 3.913851 34 H 1.081342 2.107693 3.395649 3.847416 3.427104 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478786 4.393326 4.393465 3.716288 2.719981 37 H 5.619810 6.447354 7.277649 7.658510 7.171684 38 H 7.203114 7.825837 8.373688 8.753913 8.435795 39 H 9.221431 9.674507 9.978230 10.340679 10.172186 40 H 8.333641 8.617225 8.309278 8.278425 8.238871 41 H 5.998356 6.449480 6.271994 6.162980 5.940984 42 H 4.301863 5.233566 5.253076 4.242995 2.943950 43 H 4.682502 5.873574 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588191 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024652 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777032 2.419864 28 C 7.446530 6.306986 5.212347 4.269527 2.795063 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772777 2.484192 1.398508 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344898 9.049774 9.480730 10.914471 33 H 5.013456 6.460468 8.788292 8.611401 9.788186 34 H 2.957256 3.082338 4.330634 4.711481 6.048827 35 H 4.911959 5.352007 6.820725 6.401338 7.109035 36 H 1.084771 2.124516 4.474398 3.905408 4.936015 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307114 4.853123 2.725190 2.737167 2.160307 39 H 8.228434 6.870010 5.065828 4.650650 3.402159 40 H 6.930399 6.143477 5.894738 4.629145 3.402318 41 H 4.455430 3.724353 4.038080 2.672947 2.143075 42 H 2.760565 4.149340 6.477273 6.206930 7.349724 43 H 3.055406 4.069636 6.033441 6.079960 7.350424 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718192 32 H 11.928491 13.250625 13.647946 12.780759 11.405861 33 H 11.075553 12.195850 12.177298 11.026022 9.778393 34 H 6.957496 8.235159 8.702298 8.003051 6.681387 35 H 8.179838 9.038441 8.958965 7.997435 7.017679 36 H 6.266695 7.325079 7.300063 6.200676 4.911989 37 H 2.912609 4.248312 5.290049 5.314779 4.315769 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629533 9.736929 9.744177 8.637501 7.372431 43 H 8.475248 9.679338 9.902813 8.966623 7.654529 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093396 5.613456 6.080078 0.000000 35 H 10.079064 8.068072 6.990090 4.187498 0.000000 36 H 8.614030 6.907120 4.888415 3.966266 5.163312 37 H 6.629583 9.734651 9.760873 5.038965 7.636618 38 H 4.579474 11.774124 11.296494 6.834081 8.511876 39 H 2.673054 14.055438 13.177928 9.004443 9.926869 40 H 2.673625 13.260593 11.199738 8.624893 8.188856 41 H 4.594424 10.786821 8.888478 6.298125 6.382786 42 H 11.046250 5.198020 2.576387 4.787134 6.238437 43 H 11.257258 4.795942 3.547667 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630432 2.244212 0.000000 39 H 8.328829 4.695332 2.451466 0.000000 40 H 6.509390 6.336590 4.950424 4.296916 0.000000 41 H 4.093057 4.788844 4.289260 4.949275 2.476241 42 H 2.497863 7.479697 8.880064 10.713799 8.883990 43 H 3.190408 6.906004 8.539564 10.563632 9.380913 41 42 43 41 H 0.000000 42 H 6.534136 0.000000 43 H 6.999150 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196606 0.0637308 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140418565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000057 -0.000038 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2074 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 319. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001168 -0.000000035 -0.000000414 2 9 0.000000602 0.000001956 -0.000000432 3 9 0.000001459 -0.000000166 0.000000569 4 8 -0.000000313 -0.000000095 -0.000000368 5 1 -0.000000614 -0.000000022 -0.000000032 6 7 0.000000979 -0.000000168 0.000000266 7 7 -0.000000006 -0.000000130 0.000000034 8 7 0.000000400 -0.000000539 0.000000187 9 7 -0.000000263 -0.000000137 0.000000194 10 7 -0.000000411 -0.000000452 -0.000000353 11 6 0.000000039 -0.000000490 0.000000363 12 6 0.000000802 -0.000000732 0.000000793 13 6 0.000000117 -0.000000766 0.000000263 14 6 -0.000000298 -0.000000368 0.000000179 15 6 0.000000644 0.000000274 -0.000000058 16 6 0.000000218 0.000001066 -0.000000190 17 6 0.000000834 0.000001198 -0.000000146 18 6 0.000001413 0.000001308 0.000000097 19 6 0.000001538 0.000000962 0.000000306 20 6 0.000000972 -0.000000010 0.000000531 21 6 0.000000340 -0.000000232 0.000000051 22 6 -0.000000487 -0.000000254 -0.000000112 23 6 -0.000001115 0.000000317 -0.000000695 24 6 -0.000000779 -0.000000072 -0.000000186 25 6 -0.000000638 -0.000000026 -0.000000280 26 6 -0.000001085 0.000000075 -0.000000673 27 6 -0.000001124 0.000000122 -0.000000242 28 6 -0.000000645 -0.000000294 -0.000000072 29 6 -0.000000129 -0.000000236 0.000000177 30 6 -0.000000189 -0.000000574 -0.000000092 31 6 -0.000000559 -0.000000089 0.000000160 32 1 0.000000034 0.000000065 -0.000000077 33 1 0.000001210 -0.000000920 0.000000801 34 1 -0.000000160 0.000000960 -0.000000428 35 1 0.000001610 0.000001587 0.000000075 36 1 0.000000416 -0.000000562 0.000000443 37 1 -0.000001630 0.000000313 -0.000000740 38 1 -0.000001538 0.000000164 -0.000000662 39 1 -0.000001446 0.000000105 -0.000000594 40 1 0.000000293 -0.000000513 0.000000293 41 1 0.000000212 -0.000000381 0.000000169 42 1 0.000000586 -0.000000986 0.000000588 43 1 -0.000000123 -0.000001219 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000072 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 125 130 DE= 2.59D-11 DEPred=-2.00D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00259 0.00394 0.00421 0.00873 Eigenvalues --- 0.01231 0.01422 0.01565 0.01661 0.01827 Eigenvalues --- 0.01887 0.01972 0.02001 0.02045 0.02121 Eigenvalues --- 0.02132 0.02148 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02446 Eigenvalues --- 0.02490 0.02558 0.02596 0.02631 0.02830 Eigenvalues --- 0.03152 0.03835 0.04737 0.05327 0.05683 Eigenvalues --- 0.05728 0.05942 0.06638 0.06815 0.07605 Eigenvalues --- 0.08055 0.08532 0.09233 0.10350 0.12491 Eigenvalues --- 0.13160 0.14675 0.15593 0.15831 0.15903 Eigenvalues --- 0.15965 0.15999 0.16001 0.16020 0.16101 Eigenvalues --- 0.16535 0.17516 0.19460 0.20478 0.21257 Eigenvalues --- 0.22024 0.22599 0.22886 0.22976 0.23972 Eigenvalues --- 0.24096 0.24303 0.24410 0.24710 0.24994 Eigenvalues --- 0.25422 0.25853 0.26253 0.27538 0.28844 Eigenvalues --- 0.29388 0.29854 0.31050 0.31916 0.32498 Eigenvalues --- 0.33199 0.34307 0.34430 0.34969 0.35166 Eigenvalues --- 0.35280 0.35337 0.35392 0.35442 0.35475 Eigenvalues --- 0.35541 0.35637 0.35784 0.35818 0.35998 Eigenvalues --- 0.36079 0.36291 0.36962 0.40728 0.42487 Eigenvalues --- 0.42765 0.43862 0.45148 0.46083 0.46694 Eigenvalues --- 0.46933 0.47871 0.48443 0.49559 0.50586 Eigenvalues --- 0.51583 0.51806 0.52045 0.53059 0.54012 Eigenvalues --- 0.54998 0.56800 0.57580 0.59217 0.60855 Eigenvalues --- 0.65109 0.68274 1.33065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.60246323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47412 0.52588 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 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51646 0.00000 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-0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.874818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714850 5.283724 7.309070 2 9 0 -1.130381 7.886274 3.768938 3 9 0 3.826240 9.716515 3.933250 4 8 0 3.137662 5.680851 4.877208 5 1 0 3.380837 5.430048 3.960017 6 7 0 5.335947 7.391619 0.973719 7 7 0 4.510263 5.992806 2.527548 8 7 0 5.002903 7.110400 3.114382 9 7 0 2.012578 7.549086 8.470225 10 7 0 -0.431814 9.366591 15.445789 11 6 0 4.730246 6.212090 1.245470 12 6 0 5.485290 7.930090 2.170490 13 6 0 4.930813 7.266237 4.557770 14 6 0 3.525328 6.992680 5.056352 15 6 0 2.377718 8.046677 4.914705 16 6 0 1.040000 7.523708 4.556921 17 6 0 0.084617 8.353330 4.103964 18 6 0 0.277521 9.784765 4.203515 19 6 0 1.553397 10.216474 4.185618 20 6 0 2.587002 9.398801 4.376353 21 6 0 3.030349 7.621060 6.288092 22 6 0 2.280751 6.932600 7.358755 23 6 0 1.075198 5.487423 8.887494 24 6 0 1.326186 6.745624 9.353970 25 6 0 0.940862 7.293138 10.667806 26 6 0 0.253324 6.519245 11.609329 27 6 0 -0.101888 7.047254 12.837589 28 6 0 0.228713 8.370372 13.146676 29 6 0 0.915546 9.153459 12.215220 30 6 0 1.265708 8.614938 10.988968 31 6 0 -0.136868 8.921818 14.418773 32 1 0 4.443838 5.496623 0.488051 33 1 0 5.924447 8.890488 2.396113 34 1 0 0.834952 6.468723 4.676347 35 1 0 -0.580603 10.403713 4.459099 36 1 0 3.635165 8.426723 6.690379 37 1 0 0.561184 4.674027 9.376911 38 1 0 -0.010033 5.491726 11.387278 39 1 0 -0.634307 6.439794 13.560095 40 1 0 1.171560 10.178965 12.455137 41 1 0 1.797584 9.215101 10.261777 42 1 0 5.269813 8.266273 4.808492 43 1 0 5.592503 6.534145 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845357 4.930349 4.201402 0.000000 5 H 3.743405 5.140102 4.309629 0.981466 0.000000 6 N 7.595541 7.061964 4.055019 4.795457 4.072860 7 N 5.583913 6.078087 4.038551 2.739024 1.908997 8 N 5.634133 6.216720 2.974376 2.937736 2.483905 9 N 2.562965 5.665156 5.345209 4.203081 5.167633 10 N 9.353297 11.791021 12.279740 11.748223 12.726179 11 C 6.835329 6.596797 4.508036 4.001007 3.130696 12 C 6.901049 6.806178 3.008502 4.230456 3.725767 13 C 4.673588 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196753 17 C 4.727879 1.344100 3.985871 4.130512 4.408103 18 C 5.654180 2.403188 3.559650 5.047413 5.352889 19 C 5.840723 3.578564 2.340826 4.853871 5.128382 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908478 3.875471 23 C 1.715246 6.067840 7.070925 4.513709 5.440523 24 C 2.543586 6.207124 6.667884 4.945360 5.920056 25 C 3.989726 7.227465 7.717021 6.399721 7.376925 26 C 4.706889 8.078066 9.050440 7.371823 8.335447 27 C 6.080715 9.165271 10.091699 8.702264 9.672436 28 C 6.768577 9.488069 9.982059 9.169493 10.147713 29 C 6.299528 8.782441 8.796602 8.416842 9.385619 30 C 4.984011 7.642057 7.586366 7.033256 8.001466 31 C 8.198321 10.746088 11.237614 10.595654 11.573776 32 H 7.349763 6.895403 5.482546 4.583093 3.631660 33 H 7.407199 7.256976 2.729026 4.921765 4.570601 34 H 3.018223 2.587543 4.477516 2.442040 2.841391 35 H 6.293308 2.667598 4.490994 6.025424 6.378043 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680516 8.106832 5.281976 6.153435 38 H 4.432862 8.064003 9.387671 7.233586 8.164926 39 H 6.777194 9.909851 11.104482 9.497172 10.454782 40 H 7.123241 9.273911 8.937771 9.029042 9.979989 41 H 4.917423 7.245393 6.664617 6.578778 7.519674 42 H 5.271266 6.495195 2.225568 3.351894 3.511739 43 H 4.669691 6.972016 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149760 0.000000 10 N 15.703769 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889110 12.317394 14 C 4.483903 2.892178 2.443018 3.775252 11.368150 15 C 4.971076 3.803243 3.318038 3.608690 10.979042 16 C 5.595708 4.301714 4.237493 4.032432 11.141360 17 C 6.188683 5.257709 5.168529 4.840256 11.398701 18 C 6.461146 5.924856 5.537840 5.119912 11.272388 19 C 5.709972 5.415867 4.763857 5.067905 11.465375 20 C 4.812836 4.326409 3.558922 4.528929 11.473739 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578333 2.458343 5.386331 26 C 11.819911 10.043776 9.750493 3.742930 4.826511 27 C 13.055269 11.343754 10.981969 4.878183 3.505835 28 C 13.237170 11.694031 11.181562 5.072068 2.591268 29 C 12.207185 10.805680 10.183607 4.219299 3.506761 30 C 10.879732 9.433894 8.845302 2.835123 4.828024 31 C 14.596667 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348259 14.523180 34 H 5.900860 4.283894 4.497033 4.116734 11.224225 35 H 7.498409 7.007418 6.620401 5.564406 11.036535 36 H 6.053453 4.900909 4.048601 2.563374 9.699530 37 H 10.039786 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958864 9.807673 4.102790 5.627077 39 H 13.963050 12.181277 11.888683 5.843227 3.487547 40 H 12.527345 11.279535 10.552014 4.848000 3.489234 41 H 10.105104 8.806823 8.111048 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119048 43 H 4.151259 2.777278 2.083056 5.069457 12.363622 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147447 2.693470 1.564603 0.000000 16 C 5.128739 5.061700 3.899323 2.590035 1.480202 17 C 5.859844 5.751932 4.987316 3.820590 2.451459 18 C 6.429681 5.890150 5.302981 4.367072 2.817369 19 C 5.896772 4.974743 4.499926 3.878084 2.432918 20 C 4.954902 3.927215 3.173987 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384718 6.022284 4.833920 4.743999 25 C 10.213154 9.657221 7.297463 6.185318 5.977503 26 C 11.293660 10.883733 8.494786 7.339732 7.187774 27 C 12.586669 12.074061 9.691822 8.585297 8.361781 28 C 12.905838 12.177935 9.853839 8.844153 8.514008 29 C 11.980777 11.102964 8.849888 7.920185 7.527312 30 C 10.616612 9.799972 7.524114 6.552369 6.201303 31 C 14.302704 13.513424 11.209894 10.236610 9.869971 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197123 5.480926 4.174465 2.767139 2.219658 35 H 7.490142 6.939135 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002666 5.729706 5.880973 38 H 11.218085 11.004244 8.614117 7.404881 7.356855 39 H 13.434294 13.015128 10.615810 9.482716 9.295006 40 H 12.411969 11.377156 9.218697 8.392536 7.928403 41 H 9.945470 8.984395 6.793445 5.917830 5.503903 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120761 4.175541 4.701416 4.624032 3.882095 23 C 4.785557 5.663641 6.406488 6.685824 6.159125 24 C 4.868162 5.629278 6.071512 6.229791 5.779765 25 C 6.116038 6.703819 6.959546 7.137217 6.835640 26 C 7.166887 7.728055 8.093842 8.394712 8.127352 27 C 8.372597 8.832713 9.065602 9.361652 9.184357 28 C 8.669424 9.043875 9.054447 9.244644 9.139899 29 C 7.830781 8.192870 8.061826 8.124738 8.018840 30 C 6.527860 6.990471 6.956104 6.995231 6.788736 31 C 10.029749 10.332837 10.260014 10.452301 10.416198 32 H 5.678987 6.343376 7.039250 6.656098 5.813237 33 H 5.513166 6.108102 5.996183 4.905776 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619809 6.447352 7.277646 7.658507 7.171681 38 H 7.203145 7.825879 8.373727 8.753940 8.435810 39 H 9.221460 9.674548 9.978268 10.340705 10.172201 40 H 8.333638 8.617220 8.309269 8.278415 8.238864 41 H 5.998344 6.449462 6.271973 6.162961 5.940972 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344900 9.049777 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611401 9.788185 34 H 2.957257 3.082342 4.330638 4.711491 6.048840 35 H 4.911959 5.352007 6.820723 6.401345 7.109049 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477273 6.206927 7.349719 43 H 3.055406 4.069637 6.033443 6.079957 7.350418 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647948 12.780759 11.405861 33 H 11.075549 12.195845 12.177295 11.026020 9.778392 34 H 6.957521 8.235183 8.702314 8.003057 6.681390 35 H 8.179873 9.038477 8.958987 7.997438 7.017675 36 H 6.266689 7.325073 7.300059 6.200673 4.911988 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629522 9.736918 9.744169 8.637497 7.372429 43 H 8.475234 9.679323 9.902803 8.966622 7.654529 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093413 5.613454 6.080080 0.000000 35 H 10.079088 8.068071 6.990095 4.187498 0.000000 36 H 8.614025 6.907120 4.888416 3.966267 5.163312 37 H 6.629583 9.734656 9.760875 5.038967 7.636613 38 H 4.579474 11.774130 11.296490 6.834114 8.511923 39 H 2.673054 14.055443 13.177923 9.004474 9.926916 40 H 2.673625 13.260592 11.199736 8.624893 8.188847 41 H 4.594424 10.786819 8.888478 6.298118 6.382761 42 H 11.046241 5.198020 2.576386 4.787133 6.238436 43 H 11.257247 4.795942 3.547664 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630425 2.244213 0.000000 39 H 8.328822 4.695334 2.451466 0.000000 40 H 6.509389 6.336590 4.950424 4.296916 0.000000 41 H 4.093059 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880051 10.713786 8.883988 43 H 3.190409 6.906008 8.539544 10.563612 9.380915 41 42 43 41 H 0.000000 42 H 6.534139 0.000000 43 H 6.999159 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137481975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000031 0.000020 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2567 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001055 0.000000073 -0.000000464 2 9 0.000000677 0.000001996 -0.000000401 3 9 0.000001341 -0.000000240 0.000000612 4 8 -0.000000506 -0.000000102 -0.000000217 5 1 -0.000000527 -0.000000037 -0.000000176 6 7 0.000000775 -0.000000378 0.000000340 7 7 0.000000010 -0.000000219 0.000000074 8 7 0.000000313 -0.000000679 0.000000384 9 7 -0.000000301 -0.000000215 -0.000000056 10 7 -0.000000454 -0.000000366 -0.000000226 11 6 0.000000210 -0.000000180 0.000000207 12 6 0.000000832 -0.000000691 0.000000572 13 6 0.000000202 -0.000000800 0.000000305 14 6 -0.000000003 -0.000000305 0.000000149 15 6 0.000000602 0.000000262 0.000000142 16 6 0.000000257 0.000000904 -0.000000207 17 6 0.000000608 0.000001379 -0.000000227 18 6 0.000001418 0.000001304 0.000000109 19 6 0.000001511 0.000000728 0.000000360 20 6 0.000001197 0.000000292 0.000000318 21 6 0.000000151 -0.000000285 0.000000145 22 6 -0.000000384 -0.000000101 -0.000000048 23 6 -0.000001181 0.000000170 -0.000000526 24 6 -0.000000724 -0.000000001 -0.000000256 25 6 -0.000000678 -0.000000088 -0.000000219 26 6 -0.000001150 0.000000069 -0.000000556 27 6 -0.000001185 -0.000000134 -0.000000461 28 6 -0.000000558 -0.000000262 -0.000000254 29 6 0.000000012 -0.000000256 -0.000000011 30 6 -0.000000128 -0.000000401 0.000000007 31 6 -0.000000618 -0.000000084 0.000000283 32 1 0.000000026 0.000000082 -0.000000029 33 1 0.000001243 -0.000000852 0.000000791 34 1 -0.000000168 0.000000913 -0.000000387 35 1 0.000001604 0.000001602 0.000000079 36 1 0.000000393 -0.000000606 0.000000367 37 1 -0.000001635 0.000000281 -0.000000725 38 1 -0.000001611 0.000000220 -0.000000681 39 1 -0.000001539 0.000000124 -0.000000594 40 1 0.000000349 -0.000000503 0.000000333 41 1 0.000000257 -0.000000422 0.000000243 42 1 0.000000596 -0.000001001 0.000000577 43 1 -0.000000180 -0.000001190 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000056 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 3.73D-11 DEPred=-1.87D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00180 0.00259 0.00394 0.00421 0.00873 Eigenvalues --- 0.01231 0.01422 0.01565 0.01661 0.01827 Eigenvalues --- 0.01887 0.01972 0.02001 0.02045 0.02121 Eigenvalues --- 0.02132 0.02148 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02446 Eigenvalues --- 0.02490 0.02558 0.02596 0.02631 0.02830 Eigenvalues --- 0.03152 0.03835 0.04737 0.05327 0.05683 Eigenvalues --- 0.05728 0.05942 0.06638 0.06815 0.07605 Eigenvalues --- 0.08055 0.08532 0.09233 0.10350 0.12491 Eigenvalues --- 0.13160 0.14675 0.15593 0.15831 0.15903 Eigenvalues --- 0.15965 0.15999 0.16001 0.16020 0.16101 Eigenvalues --- 0.16535 0.17516 0.19460 0.20478 0.21257 Eigenvalues --- 0.22024 0.22599 0.22886 0.22976 0.23972 Eigenvalues --- 0.24096 0.24303 0.24410 0.24710 0.24994 Eigenvalues --- 0.25422 0.25853 0.26253 0.27538 0.28844 Eigenvalues --- 0.29388 0.29854 0.31050 0.31916 0.32498 Eigenvalues --- 0.33199 0.34307 0.34430 0.34969 0.35166 Eigenvalues --- 0.35280 0.35337 0.35392 0.35442 0.35475 Eigenvalues --- 0.35541 0.35637 0.35784 0.35818 0.35998 Eigenvalues --- 0.36079 0.36291 0.36962 0.40728 0.42487 Eigenvalues --- 0.42765 0.43862 0.45148 0.46083 0.46694 Eigenvalues --- 0.46933 0.47871 0.48443 0.49559 0.50586 Eigenvalues --- 0.51583 0.51806 0.52045 0.53059 0.54012 Eigenvalues --- 0.54998 0.56800 0.57580 0.59217 0.60855 Eigenvalues --- 0.65109 0.68274 1.33065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.59700947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43373 0.56627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 -0.00000 0.00000 0.00000 3.29566 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53970 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 -0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 0.00000 1.55331 A2 1.86995 0.00000 -0.00000 0.00000 0.00000 1.86995 A3 1.79667 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-0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000011 0.000004 NO Predicted change in Energy=-1.709910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714859 5.283722 7.309073 2 9 0 -1.130384 7.886266 3.768946 3 9 0 3.826235 9.716516 3.933247 4 8 0 3.137667 5.680851 4.877208 5 1 0 3.380842 5.430047 3.960018 6 7 0 5.335943 7.391622 0.973716 7 7 0 4.510266 5.992807 2.527547 8 7 0 5.002903 7.110403 3.114380 9 7 0 2.012581 7.549086 8.470225 10 7 0 -0.431819 9.366594 15.445785 11 6 0 4.730246 6.212090 1.245469 12 6 0 5.485286 7.930094 2.170486 13 6 0 4.930814 7.266240 4.557768 14 6 0 3.525330 6.992681 5.056351 15 6 0 2.377718 8.046675 4.914706 16 6 0 1.040000 7.523703 4.556924 17 6 0 0.084614 8.353324 4.103970 18 6 0 0.277516 9.784759 4.203522 19 6 0 1.553391 10.216470 4.185622 20 6 0 2.586999 9.398800 4.376354 21 6 0 3.030351 7.621060 6.288092 22 6 0 2.280756 6.932599 7.358756 23 6 0 1.075205 5.487421 8.887496 24 6 0 1.326189 6.745623 9.353971 25 6 0 0.940864 7.293139 10.667806 26 6 0 0.253306 6.519252 11.609321 27 6 0 -0.101907 7.047262 12.837579 28 6 0 0.228711 8.370374 13.146673 29 6 0 0.915562 9.153455 12.215226 30 6 0 1.265725 8.614932 10.988975 31 6 0 -0.136872 8.921821 14.418770 32 1 0 4.443840 5.496622 0.488050 33 1 0 5.924439 8.890494 2.396108 34 1 0 0.834955 6.468718 4.676349 35 1 0 -0.580608 10.403706 4.459109 36 1 0 3.635166 8.426724 6.690378 37 1 0 0.561195 4.674024 9.376915 38 1 0 -0.010065 5.491738 11.387263 39 1 0 -0.634341 6.439807 13.560079 40 1 0 1.171589 10.178956 12.455148 41 1 0 1.797615 9.215091 10.261790 42 1 0 5.269812 8.266278 4.808489 43 1 0 5.592506 6.534151 5.027341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140105 4.309630 0.981466 0.000000 6 N 7.595540 7.061966 4.055019 4.795457 4.072860 7 N 5.583914 6.078091 4.038552 2.739024 1.908997 8 N 5.634133 6.216722 2.974377 2.937736 2.483904 9 N 2.562965 5.665151 5.345209 4.203081 5.167634 10 N 9.353297 11.791010 12.279739 11.748223 12.726180 11 C 6.835329 6.596801 4.508036 4.001007 3.130696 12 C 6.901049 6.806179 3.008501 4.230455 3.725767 13 C 4.673588 6.143678 2.759343 2.414721 2.476150 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960478 16 C 3.612102 2.337290 3.600070 2.810497 3.196754 17 C 4.727878 1.344100 3.985871 4.130513 4.408105 18 C 5.654179 2.403188 3.559650 5.047413 5.352891 19 C 5.840722 3.578564 2.340826 4.853871 5.128384 20 C 5.127898 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043023 4.676838 2.908479 3.875471 23 C 1.715246 6.067835 7.070926 4.513709 5.440524 24 C 2.543586 6.207118 6.667884 4.945360 5.920056 25 C 3.989726 7.227456 7.717020 6.399721 7.376925 26 C 4.706889 8.078044 9.050437 7.371824 8.335448 27 C 6.080715 9.165249 10.091697 8.702265 9.672437 28 C 6.768577 9.488059 9.982059 9.169493 10.147714 29 C 6.299528 8.782442 8.796603 8.416842 9.385619 30 C 4.984011 7.642061 7.586368 7.033256 8.001465 31 C 8.198321 10.746078 11.237613 10.595654 11.573777 32 H 7.349763 6.895407 5.482547 4.583093 3.631660 33 H 7.407199 7.256975 2.729024 4.921765 4.570601 34 H 3.018225 2.587543 4.477516 2.442040 2.841392 35 H 6.293306 2.667598 4.490994 6.025424 6.378045 36 H 3.734813 5.615810 3.049892 3.327898 4.061972 37 H 2.445127 6.680512 8.106833 5.281976 6.153435 38 H 4.432862 8.063970 9.387667 7.233587 8.164927 39 H 6.777194 9.909822 11.104479 9.497173 10.454783 40 H 7.123240 9.273921 8.937773 9.029041 9.979989 41 H 4.917423 7.245410 6.664621 6.578777 7.519674 42 H 5.271267 6.495195 2.225568 3.351894 3.511739 43 H 4.669692 6.972017 3.800554 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149760 0.000000 10 N 15.703769 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889111 12.317396 14 C 4.483902 2.892179 2.443018 3.775253 11.368150 15 C 4.971075 3.803244 3.318038 3.608689 10.979040 16 C 5.595708 4.301716 4.237494 4.032429 11.141356 17 C 6.188684 5.257713 5.168531 4.840251 11.398692 18 C 6.461148 5.924860 5.537842 5.119906 11.272377 19 C 5.709974 5.415871 4.763858 5.067901 11.465367 20 C 4.812837 4.326411 3.558923 4.528927 11.473736 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245965 7.168665 2.302879 7.767256 24 C 9.312577 7.570016 7.251468 1.377567 6.860779 25 C 10.644331 8.983057 8.578334 2.458342 5.386331 26 C 11.819911 10.043777 9.750495 3.742930 4.826512 27 C 13.055269 11.343755 10.981971 4.878183 3.505835 28 C 13.237169 11.694032 11.181563 5.072068 2.591268 29 C 12.207185 10.805680 10.183606 4.219299 3.506762 30 C 10.879731 9.433894 8.845301 2.835123 4.828024 31 C 14.596667 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348259 14.523180 34 H 5.900859 4.283894 4.497032 4.116733 11.224222 35 H 7.498412 7.007422 6.620403 5.564399 11.036521 36 H 6.053453 4.900910 4.048601 2.563374 9.699530 37 H 10.039786 8.015497 8.055065 3.345832 7.735469 38 H 11.858807 9.958867 9.807677 4.102790 5.627077 39 H 13.963050 12.181279 11.888686 5.843228 3.487547 40 H 12.527344 11.279534 10.552012 4.847999 3.489234 41 H 10.105103 8.806821 8.111045 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119050 43 H 4.151259 2.777277 2.083056 5.069458 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147446 2.693470 1.564603 0.000000 16 C 5.128740 5.061699 3.899323 2.590035 1.480202 17 C 5.859847 5.751933 4.987317 3.820590 2.451459 18 C 6.429685 5.890151 5.302981 4.367072 2.817369 19 C 5.896776 4.974744 4.499926 3.878084 2.432918 20 C 4.954903 3.927214 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064360 4.790260 4.901977 24 C 8.810224 8.384718 6.022285 4.833921 4.743998 25 C 10.213154 9.657221 7.297464 6.185318 5.977502 26 C 11.293660 10.883734 8.494790 7.339733 7.187768 27 C 12.586669 12.074063 9.691827 8.585298 8.361776 28 C 12.905838 12.177935 9.853841 8.844153 8.514006 29 C 11.980776 11.102963 8.849886 7.920184 7.527314 30 C 10.616612 9.799971 7.524112 6.552369 6.201305 31 C 14.302704 13.513424 11.209895 10.236611 9.869969 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053926 4.431094 34 H 5.197123 5.480925 4.174465 2.767139 2.219658 35 H 7.490146 6.939136 6.342649 5.371268 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002666 5.729707 5.880973 38 H 11.218085 11.004246 8.614124 7.404883 7.356847 39 H 13.434294 13.015130 10.615816 9.482717 9.294999 40 H 12.411969 11.377154 9.218693 8.392535 7.928407 41 H 9.945470 8.984393 6.793439 5.917828 5.503909 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120760 4.175539 4.701413 4.624030 3.882094 23 C 4.785556 5.663637 6.406483 6.685820 6.159124 24 C 4.868159 5.629273 6.071505 6.229786 5.779763 25 C 6.116034 6.703812 6.959537 7.137210 6.835638 26 C 7.166876 7.728037 8.093823 8.394698 8.127344 27 C 8.372587 8.832696 9.065583 9.361638 9.184350 28 C 8.669420 9.043867 9.054436 9.244636 9.139896 29 C 7.830783 8.192872 8.061826 8.124738 8.018841 30 C 6.527864 6.990475 6.956106 6.995233 6.788738 31 C 10.029745 10.332828 10.260003 10.452293 10.416195 32 H 5.678989 6.343380 7.039255 6.656102 5.813239 33 H 5.513165 6.108101 5.996182 4.905776 3.913855 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393325 4.393463 3.716286 2.719980 37 H 5.619808 6.447350 7.277642 7.658505 7.171681 38 H 7.203128 7.825853 8.373700 8.753921 8.435800 39 H 9.221446 9.674525 9.978243 10.340687 10.172192 40 H 8.333645 8.617228 8.309277 8.278421 8.238869 41 H 5.998355 6.449477 6.271987 6.162972 5.940979 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049777 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611401 9.788185 34 H 2.957258 3.082342 4.330637 4.711489 6.048838 35 H 4.911957 5.352003 6.820717 6.401337 7.109038 36 H 1.084771 2.124516 4.474398 3.905407 4.936012 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307114 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455428 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477274 6.206928 7.349720 43 H 3.055406 4.069637 6.033444 6.079959 7.350421 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928495 13.250629 13.647948 12.780760 11.405862 33 H 11.075551 12.195847 12.177295 11.026018 9.778390 34 H 6.957511 8.235175 8.702311 8.003060 6.681395 35 H 8.179848 9.038453 8.958974 7.997437 7.017677 36 H 6.266692 7.325075 7.300059 6.200672 4.911986 37 H 2.912610 4.248313 5.290049 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629527 9.736922 9.744170 8.637496 7.372427 43 H 8.475242 9.679331 9.902806 8.966619 7.654525 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093410 5.613454 6.080078 0.000000 35 H 10.079074 8.068076 6.990095 4.187498 0.000000 36 H 8.614026 6.907121 4.888416 3.966268 5.163309 37 H 6.629584 9.734656 9.760875 5.038967 7.636608 38 H 4.579474 11.774129 11.296493 6.834099 8.511889 39 H 2.673054 14.055442 13.177925 9.004461 9.926884 40 H 2.673625 13.260592 11.199733 8.624900 8.188855 41 H 4.594424 10.786820 8.888475 6.298128 6.382778 42 H 11.046243 5.198020 2.576386 4.787132 6.238435 43 H 11.257250 4.795942 3.547664 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630429 2.244213 0.000000 39 H 8.328825 4.695334 2.451466 0.000000 40 H 6.509386 6.336590 4.950424 4.296916 0.000000 41 H 4.093055 4.788844 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880058 10.713792 8.883984 43 H 3.190408 6.906009 8.539557 10.563624 9.380908 41 42 43 41 H 0.000000 42 H 6.534132 0.000000 43 H 6.999149 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637307 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138422590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000016 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2854 1855. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 0.000000096 -0.000000457 2 9 0.000000553 0.000001960 -0.000000453 3 9 0.000001378 -0.000000209 0.000000605 4 8 -0.000000461 -0.000000100 -0.000000249 5 1 -0.000000547 -0.000000024 -0.000000131 6 7 0.000000840 -0.000000346 0.000000384 7 7 -0.000000046 -0.000000236 0.000000071 8 7 0.000000345 -0.000000581 0.000000345 9 7 -0.000000244 -0.000000163 0.000000031 10 7 -0.000000471 -0.000000320 -0.000000094 11 6 0.000000196 -0.000000232 0.000000167 12 6 0.000000830 -0.000000707 0.000000591 13 6 0.000000194 -0.000000789 0.000000336 14 6 -0.000000088 -0.000000353 0.000000135 15 6 0.000000497 0.000000324 0.000000085 16 6 0.000000314 0.000000927 -0.000000167 17 6 0.000000827 0.000001302 -0.000000146 18 6 0.000001388 0.000001329 0.000000078 19 6 0.000001619 0.000000742 0.000000352 20 6 0.000001068 0.000000170 0.000000392 21 6 0.000000182 -0.000000231 0.000000079 22 6 -0.000000395 -0.000000181 -0.000000108 23 6 -0.000001190 0.000000190 -0.000000566 24 6 -0.000000742 -0.000000072 -0.000000251 25 6 -0.000000677 -0.000000081 -0.000000236 26 6 -0.000001131 0.000000062 -0.000000501 27 6 -0.000001095 0.000000036 -0.000000368 28 6 -0.000000586 -0.000000231 -0.000000142 29 6 -0.000000131 -0.000000329 0.000000118 30 6 -0.000000179 -0.000000358 0.000000016 31 6 -0.000000510 -0.000000257 -0.000000136 32 1 0.000000031 0.000000089 -0.000000024 33 1 0.000001230 -0.000000897 0.000000781 34 1 -0.000000165 0.000000973 -0.000000398 35 1 0.000001583 0.000001620 0.000000073 36 1 0.000000394 -0.000000609 0.000000388 37 1 -0.000001637 0.000000299 -0.000000735 38 1 -0.000001557 0.000000188 -0.000000665 39 1 -0.000001460 0.000000106 -0.000000599 40 1 0.000000300 -0.000000509 0.000000289 41 1 0.000000205 -0.000000397 0.000000204 42 1 0.000000598 -0.000001002 0.000000578 43 1 -0.000000168 -0.000001198 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000031 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 125 132 DE= 4.55D-12 DEPred=-1.71D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00259 0.00395 0.00421 0.00875 Eigenvalues --- 0.01231 0.01422 0.01565 0.01661 0.01827 Eigenvalues --- 0.01887 0.01972 0.02002 0.02045 0.02121 Eigenvalues --- 0.02132 0.02149 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02490 0.02558 0.02596 0.02632 0.02832 Eigenvalues --- 0.03164 0.03835 0.04745 0.05326 0.05683 Eigenvalues --- 0.05730 0.05943 0.06639 0.06815 0.07605 Eigenvalues --- 0.08054 0.08533 0.09234 0.10353 0.12492 Eigenvalues --- 0.13161 0.14686 0.15594 0.15831 0.15903 Eigenvalues --- 0.15966 0.15999 0.16001 0.16020 0.16102 Eigenvalues --- 0.16536 0.17515 0.19469 0.20483 0.21256 Eigenvalues --- 0.22024 0.22598 0.22886 0.22977 0.23972 Eigenvalues --- 0.24095 0.24304 0.24411 0.24711 0.24994 Eigenvalues --- 0.25422 0.25853 0.26252 0.27540 0.28852 Eigenvalues --- 0.29402 0.29854 0.31054 0.31916 0.32507 Eigenvalues --- 0.33199 0.34307 0.34431 0.34969 0.35166 Eigenvalues --- 0.35284 0.35341 0.35393 0.35444 0.35475 Eigenvalues --- 0.35540 0.35637 0.35783 0.35819 0.35999 Eigenvalues --- 0.36078 0.36294 0.36962 0.40708 0.42482 Eigenvalues --- 0.42765 0.43862 0.45153 0.46082 0.46693 Eigenvalues --- 0.46933 0.47871 0.48444 0.49559 0.50581 Eigenvalues --- 0.51587 0.51805 0.52069 0.53058 0.54013 Eigenvalues --- 0.55008 0.56808 0.57587 0.59247 0.60854 Eigenvalues --- 0.65113 0.68274 1.33068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.23967983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65246 0.34754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 -0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 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-0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 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=-3.284573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714854 5.283723 7.309071 2 9 0 -1.130383 7.886267 3.768940 3 9 0 3.826236 9.716516 3.933248 4 8 0 3.137665 5.680851 4.877209 5 1 0 3.380841 5.430048 3.960018 6 7 0 5.335946 7.391621 0.973719 7 7 0 4.510265 5.992807 2.527548 8 7 0 5.002904 7.110403 3.114381 9 7 0 2.012579 7.549087 8.470225 10 7 0 -0.431814 9.366592 15.445789 11 6 0 4.730247 6.212090 1.245471 12 6 0 5.485288 7.930093 2.170489 13 6 0 4.930813 7.266240 4.557770 14 6 0 3.525329 6.992681 5.056352 15 6 0 2.377717 8.046676 4.914705 16 6 0 1.040000 7.523704 4.556921 17 6 0 0.084615 8.353325 4.103966 18 6 0 0.277517 9.784760 4.203517 19 6 0 1.553392 10.216471 4.185618 20 6 0 2.586999 9.398800 4.376352 21 6 0 3.030349 7.621061 6.288092 22 6 0 2.280752 6.932600 7.358755 23 6 0 1.075201 5.487422 8.887494 24 6 0 1.326187 6.745624 9.353970 25 6 0 0.940863 7.293139 10.667806 26 6 0 0.253312 6.519250 11.609324 27 6 0 -0.101900 7.047259 12.837583 28 6 0 0.228714 8.370372 13.146675 29 6 0 0.915558 9.153456 12.215225 30 6 0 1.265720 8.614934 10.988973 31 6 0 -0.136868 8.921819 14.418773 32 1 0 4.443841 5.496623 0.488051 33 1 0 5.924443 8.890492 2.396111 34 1 0 0.834954 6.468719 4.676347 35 1 0 -0.580607 10.403707 4.459102 36 1 0 3.635164 8.426725 6.690378 37 1 0 0.561189 4.674026 9.376913 38 1 0 -0.010056 5.491734 11.387267 39 1 0 -0.634329 6.439803 13.560085 40 1 0 1.171582 10.178958 12.455146 41 1 0 1.797605 9.215094 10.261786 42 1 0 5.269811 8.266277 4.808491 43 1 0 5.592505 6.534150 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309629 0.981466 0.000000 6 N 7.595541 7.061965 4.055019 4.795457 4.072860 7 N 5.583913 6.078088 4.038552 2.739024 1.908997 8 N 5.634133 6.216720 2.974377 2.937736 2.483905 9 N 2.562965 5.665155 5.345209 4.203081 5.167633 10 N 9.353297 11.791020 12.279740 11.748223 12.726179 11 C 6.835329 6.596799 4.508036 4.001007 3.130696 12 C 6.901049 6.806179 3.008502 4.230456 3.725767 13 C 4.673588 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196753 17 C 4.727878 1.344100 3.985871 4.130513 4.408103 18 C 5.654179 2.403188 3.559650 5.047413 5.352890 19 C 5.840722 3.578564 2.340826 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676837 2.908479 3.875471 23 C 1.715246 6.067838 7.070926 4.513709 5.440523 24 C 2.543586 6.207122 6.667884 4.945360 5.920056 25 C 3.989726 7.227462 7.717021 6.399721 7.376925 26 C 4.706889 8.078054 9.050438 7.371823 8.335447 27 C 6.080715 9.165261 10.091698 8.702265 9.672436 28 C 6.768577 9.488067 9.982059 9.169493 10.147713 29 C 6.299528 8.782447 8.796603 8.416842 9.385618 30 C 4.984011 7.642064 7.586368 7.033256 8.001465 31 C 8.198321 10.746087 11.237614 10.595654 11.573776 32 H 7.349763 6.895404 5.482547 4.583093 3.631660 33 H 7.407199 7.256976 2.729025 4.921765 4.570601 34 H 3.018223 2.587543 4.477516 2.442040 2.841391 35 H 6.293306 2.667598 4.490994 6.025424 6.378044 36 H 3.734813 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680514 8.106832 5.281976 6.153435 38 H 4.432862 8.063984 9.387668 7.233587 8.164926 39 H 6.777194 9.909836 11.104480 9.497173 10.454783 40 H 7.123241 9.273923 8.937773 9.029041 9.979989 41 H 4.917423 7.245408 6.664620 6.578777 7.519674 42 H 5.271267 6.495195 2.225568 3.351894 3.511739 43 H 4.669692 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149760 0.000000 10 N 15.703769 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889110 12.317394 14 C 4.483903 2.892178 2.443018 3.775252 11.368150 15 C 4.971075 3.803243 3.318038 3.608690 10.979042 16 C 5.595708 4.301714 4.237493 4.032431 11.141360 17 C 6.188683 5.257710 5.168529 4.840254 11.398700 18 C 6.461147 5.924858 5.537841 5.119909 11.272386 19 C 5.709973 5.415869 4.763857 5.067904 11.465373 20 C 4.812837 4.326410 3.558922 4.528928 11.473739 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245965 7.168665 2.302879 7.767256 24 C 9.312577 7.570015 7.251467 1.377567 6.860779 25 C 10.644331 8.983056 8.578333 2.458342 5.386331 26 C 11.819911 10.043777 9.750494 3.742930 4.826512 27 C 13.055269 11.343754 10.981970 4.878183 3.505835 28 C 13.237169 11.694031 11.181562 5.072068 2.591268 29 C 12.207185 10.805679 10.183605 4.219299 3.506762 30 C 10.879732 9.433893 8.845301 2.835123 4.828024 31 C 14.596667 13.098710 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348259 14.523180 34 H 5.900859 4.283893 4.497032 4.116734 11.224225 35 H 7.498411 7.007419 6.620402 5.564403 11.036532 36 H 6.053453 4.900909 4.048601 2.563374 9.699529 37 H 10.039786 8.015497 8.055065 3.345832 7.735469 38 H 11.858807 9.958866 9.807675 4.102790 5.627077 39 H 13.963050 12.181278 11.888685 5.843228 3.487547 40 H 12.527345 11.279534 10.552012 4.847999 3.489235 41 H 10.105103 8.806821 8.111045 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119048 43 H 4.151259 2.777278 2.083056 5.069457 12.363622 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147446 2.693470 1.564603 0.000000 16 C 5.128739 5.061700 3.899323 2.590035 1.480202 17 C 5.859845 5.751933 4.987317 3.820590 2.451459 18 C 6.429683 5.890151 5.302981 4.367072 2.817369 19 C 5.896774 4.974744 4.499926 3.878084 2.432918 20 C 4.954902 3.927215 3.173987 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384718 6.022284 4.833920 4.743999 25 C 10.213154 9.657221 7.297463 6.185318 5.977503 26 C 11.293660 10.883734 8.494788 7.339733 7.187771 27 C 12.586669 12.074062 9.691824 8.585297 8.361778 28 C 12.905838 12.177935 9.853839 8.844153 8.514008 29 C 11.980776 11.102963 8.849886 7.920184 7.527315 30 C 10.616612 9.799971 7.524112 6.552368 6.201305 31 C 14.302704 13.513424 11.209894 10.236610 9.869971 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053926 4.431095 34 H 5.197122 5.480926 4.174465 2.767139 2.219658 35 H 7.490144 6.939136 6.342649 5.371268 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266447 9.315647 7.002666 5.729706 5.880973 38 H 11.218085 11.004245 8.614122 7.404882 7.356850 39 H 13.434294 13.015129 10.615813 9.482716 9.295002 40 H 12.411969 11.377154 9.218693 8.392535 7.928407 41 H 9.945470 8.984394 6.793440 5.917829 5.503908 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652116 2.647955 22 C 3.120761 4.175540 4.701415 4.624031 3.882095 23 C 4.785556 5.663639 6.406486 6.685822 6.159125 24 C 4.868161 5.629276 6.071509 6.229789 5.779764 25 C 6.116037 6.703816 6.959543 7.137214 6.835640 26 C 7.166881 7.728045 8.093832 8.394704 8.127348 27 C 8.372592 8.832705 9.065593 9.361645 9.184354 28 C 8.669424 9.043874 9.054444 9.244642 9.139898 29 C 7.830785 8.192875 8.061830 8.124741 8.018843 30 C 6.527865 6.990477 6.956109 6.995235 6.788739 31 C 10.029749 10.332835 10.260012 10.452299 10.416198 32 H 5.678987 6.343377 7.039252 6.656099 5.813238 33 H 5.513166 6.108102 5.996183 4.905776 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393464 3.716287 2.719981 37 H 5.619809 6.447351 7.277644 7.658506 7.171681 38 H 7.203135 7.825864 8.373711 8.753928 8.435804 39 H 9.221452 9.674536 9.978255 10.340695 10.172196 40 H 8.333645 8.617230 8.309280 8.278423 8.238869 41 H 5.998354 6.449475 6.271986 6.162971 5.940978 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914474 33 H 5.013457 6.460469 8.788293 8.611401 9.788184 34 H 2.957258 3.082342 4.330638 4.711491 6.048840 35 H 4.911958 5.352005 6.820720 6.401342 7.109045 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307114 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477273 6.206927 7.349719 43 H 3.055406 4.069637 6.033444 6.079958 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928495 13.250629 13.647948 12.780759 11.405861 33 H 11.075550 12.195846 12.177294 11.026018 9.778390 34 H 6.957516 8.235179 8.702314 8.003061 6.681395 35 H 8.179859 9.038465 8.958983 7.997443 7.017681 36 H 6.266690 7.325073 7.300058 6.200672 4.911986 37 H 2.912610 4.248313 5.290049 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629525 9.736920 9.744169 8.637495 7.372426 43 H 8.475239 9.679327 9.902803 8.966618 7.654525 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093414 5.613453 6.080079 0.000000 35 H 10.079085 8.068073 6.990095 4.187498 0.000000 36 H 8.614025 6.907120 4.888416 3.966268 5.163311 37 H 6.629584 9.734655 9.760875 5.038967 7.636610 38 H 4.579474 11.774130 11.296492 6.834105 8.511903 39 H 2.673054 14.055443 13.177924 9.004467 9.926899 40 H 2.673625 13.260592 11.199733 8.624900 8.188859 41 H 4.594424 10.786820 8.888476 6.298127 6.382777 42 H 11.046241 5.198020 2.576386 4.787132 6.238435 43 H 11.257248 4.795942 3.547664 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630427 2.244213 0.000000 39 H 8.328824 4.695334 2.451466 0.000000 40 H 6.509386 6.336590 4.950424 4.296916 0.000000 41 H 4.093056 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880055 10.713789 8.883984 43 H 3.190409 6.906009 8.539552 10.563619 9.380908 41 42 43 41 H 0.000000 42 H 6.534133 0.000000 43 H 6.999151 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137757050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2232 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1156 225. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001083 0.000000107 -0.000000424 2 9 0.000000470 0.000001943 -0.000000464 3 9 0.000001374 -0.000000213 0.000000592 4 8 -0.000000486 -0.000000088 -0.000000226 5 1 -0.000000537 -0.000000026 -0.000000131 6 7 0.000000808 -0.000000327 0.000000447 7 7 -0.000000046 -0.000000311 0.000000067 8 7 0.000000402 -0.000000520 0.000000269 9 7 -0.000000264 -0.000000152 0.000000053 10 7 -0.000000480 -0.000000315 -0.000000114 11 6 0.000000191 -0.000000248 0.000000145 12 6 0.000000837 -0.000000659 0.000000612 13 6 0.000000201 -0.000000807 0.000000357 14 6 -0.000000091 -0.000000308 0.000000081 15 6 0.000000431 0.000000307 0.000000009 16 6 0.000000374 0.000000925 -0.000000155 17 6 0.000000935 0.000001283 -0.000000102 18 6 0.000001335 0.000001326 0.000000086 19 6 0.000001675 0.000000761 0.000000339 20 6 0.000001070 0.000000127 0.000000436 21 6 0.000000141 -0.000000226 0.000000087 22 6 -0.000000357 -0.000000191 -0.000000140 23 6 -0.000001186 0.000000183 -0.000000540 24 6 -0.000000762 -0.000000091 -0.000000247 25 6 -0.000000674 -0.000000092 -0.000000237 26 6 -0.000001154 0.000000065 -0.000000510 27 6 -0.000001135 0.000000008 -0.000000407 28 6 -0.000000585 -0.000000224 -0.000000154 29 6 -0.000000083 -0.000000331 0.000000103 30 6 -0.000000141 -0.000000358 0.000000028 31 6 -0.000000522 -0.000000243 -0.000000078 32 1 0.000000032 0.000000087 -0.000000019 33 1 0.000001218 -0.000000917 0.000000768 34 1 -0.000000162 0.000001009 -0.000000403 35 1 0.000001572 0.000001631 0.000000089 36 1 0.000000404 -0.000000609 0.000000382 37 1 -0.000001633 0.000000300 -0.000000737 38 1 -0.000001590 0.000000199 -0.000000676 39 1 -0.000001496 0.000000113 -0.000000610 40 1 0.000000328 -0.000000507 0.000000301 41 1 0.000000235 -0.000000404 0.000000223 42 1 0.000000607 -0.000001011 0.000000572 43 1 -0.000000170 -0.000001197 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 133 DE= -4.87D-11 DEPred=-3.28D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00254 0.00394 0.00433 0.00874 Eigenvalues --- 0.01231 0.01422 0.01564 0.01658 0.01827 Eigenvalues --- 0.01888 0.01970 0.02006 0.02046 0.02121 Eigenvalues --- 0.02132 0.02151 0.02174 0.02183 0.02211 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02494 0.02558 0.02596 0.02636 0.02823 Eigenvalues --- 0.03154 0.03838 0.04867 0.05315 0.05686 Eigenvalues --- 0.05729 0.05944 0.06644 0.06818 0.07606 Eigenvalues --- 0.08054 0.08535 0.09235 0.10369 0.12500 Eigenvalues --- 0.13172 0.14755 0.15594 0.15833 0.15905 Eigenvalues --- 0.15966 0.15999 0.16001 0.16020 0.16104 Eigenvalues --- 0.16544 0.17516 0.19469 0.20486 0.21256 Eigenvalues --- 0.22025 0.22613 0.22886 0.22986 0.23972 Eigenvalues --- 0.24096 0.24304 0.24410 0.24711 0.24994 Eigenvalues --- 0.25425 0.25853 0.26257 0.27602 0.28891 Eigenvalues --- 0.29452 0.29865 0.31066 0.31924 0.32534 Eigenvalues --- 0.33200 0.34312 0.34433 0.34969 0.35168 Eigenvalues --- 0.35295 0.35350 0.35396 0.35447 0.35476 Eigenvalues --- 0.35547 0.35637 0.35788 0.35833 0.36000 Eigenvalues --- 0.36111 0.36334 0.36963 0.40732 0.42482 Eigenvalues --- 0.42765 0.43865 0.45213 0.46088 0.46743 Eigenvalues --- 0.46940 0.47871 0.48445 0.49559 0.50691 Eigenvalues --- 0.51586 0.51814 0.52211 0.53075 0.54016 Eigenvalues --- 0.55125 0.56876 0.57629 0.59414 0.60861 Eigenvalues --- 0.65173 0.68274 1.33080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.46807174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59805 0.40195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 -0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 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-0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.299287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714855 5.283723 7.309071 2 9 0 -1.130384 7.886266 3.768944 3 9 0 3.826235 9.716516 3.933248 4 8 0 3.137666 5.680851 4.877208 5 1 0 3.380841 5.430047 3.960017 6 7 0 5.335946 7.391622 0.973718 7 7 0 4.510266 5.992807 2.527547 8 7 0 5.002904 7.110403 3.114380 9 7 0 2.012580 7.549086 8.470225 10 7 0 -0.431816 9.366593 15.445787 11 6 0 4.730248 6.212090 1.245470 12 6 0 5.485287 7.930094 2.170488 13 6 0 4.930813 7.266240 4.557769 14 6 0 3.525330 6.992680 5.056351 15 6 0 2.377718 8.046675 4.914705 16 6 0 1.040000 7.523704 4.556923 17 6 0 0.084614 8.353324 4.103969 18 6 0 0.277516 9.784760 4.203521 19 6 0 1.553392 10.216471 4.185620 20 6 0 2.586999 9.398800 4.376353 21 6 0 3.030350 7.621060 6.288092 22 6 0 2.280754 6.932599 7.358755 23 6 0 1.075202 5.487422 8.887495 24 6 0 1.326188 6.745624 9.353970 25 6 0 0.940863 7.293139 10.667806 26 6 0 0.253309 6.519251 11.609322 27 6 0 -0.101903 7.047261 12.837581 28 6 0 0.228713 8.370373 13.146674 29 6 0 0.915560 9.153455 12.215225 30 6 0 1.265722 8.614933 10.988973 31 6 0 -0.136870 8.921820 14.418771 32 1 0 4.443842 5.496622 0.488051 33 1 0 5.924441 8.890493 2.396110 34 1 0 0.834955 6.468718 4.676348 35 1 0 -0.580608 10.403706 4.459107 36 1 0 3.635165 8.426724 6.690378 37 1 0 0.561190 4.674025 9.376913 38 1 0 -0.010060 5.491736 11.387265 39 1 0 -0.634334 6.439805 13.560082 40 1 0 1.171585 10.178957 12.455147 41 1 0 1.797610 9.215092 10.261787 42 1 0 5.269811 8.266278 4.808490 43 1 0 5.592505 6.534150 5.027342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743405 5.140104 4.309630 0.981466 0.000000 6 N 7.595541 7.061967 4.055019 4.795457 4.072860 7 N 5.583914 6.078091 4.038552 2.739024 1.908997 8 N 5.634133 6.216722 2.974377 2.937736 2.483905 9 N 2.562965 5.665152 5.345209 4.203081 5.167634 10 N 9.353297 11.791014 12.279740 11.748223 12.726180 11 C 6.835329 6.596802 4.508036 4.001007 3.130696 12 C 6.901049 6.806180 3.008501 4.230456 3.725767 13 C 4.673588 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960477 16 C 3.612100 2.337290 3.600070 2.810497 3.196754 17 C 4.727877 1.344100 3.985870 4.130513 4.408104 18 C 5.654178 2.403189 3.559650 5.047413 5.352891 19 C 5.840721 3.578564 2.340825 4.853871 5.128384 20 C 5.127898 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871154 3.251101 2.401358 3.216102 22 C 1.743991 5.043023 4.676838 2.908479 3.875471 23 C 1.715246 6.067835 7.070926 4.513709 5.440524 24 C 2.543586 6.207119 6.667884 4.945361 5.920056 25 C 3.989726 7.227458 7.717020 6.399721 7.376925 26 C 4.706889 8.078048 9.050438 7.371824 8.335448 27 C 6.080715 9.165254 10.091697 8.702265 9.672437 28 C 6.768577 9.488062 9.982059 9.169493 10.147714 29 C 6.299528 8.782443 8.796603 8.416842 9.385618 30 C 4.984011 7.642061 7.586368 7.033256 8.001465 31 C 8.198321 10.746081 11.237613 10.595654 11.573777 32 H 7.349763 6.895409 5.482547 4.583093 3.631660 33 H 7.407199 7.256976 2.729024 4.921765 4.570601 34 H 3.018223 2.587543 4.477516 2.442040 2.841392 35 H 6.293305 2.667598 4.490994 6.025424 6.378045 36 H 3.734813 5.615810 3.049891 3.327898 4.061972 37 H 2.445126 6.680511 8.106832 5.281976 6.153435 38 H 4.432862 8.063976 9.387668 7.233587 8.164927 39 H 6.777194 9.909828 11.104479 9.497173 10.454783 40 H 7.123241 9.273920 8.937773 9.029041 9.979989 41 H 4.917423 7.245408 6.664620 6.578777 7.519674 42 H 5.271267 6.495195 2.225568 3.351894 3.511740 43 H 4.669693 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149760 0.000000 10 N 15.703769 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889110 12.317395 14 C 4.483903 2.892179 2.443018 3.775252 11.368150 15 C 4.971075 3.803244 3.318038 3.608690 10.979041 16 C 5.595709 4.301716 4.237494 4.032430 11.141357 17 C 6.188685 5.257713 5.168530 4.840252 11.398695 18 C 6.461149 5.924860 5.537842 5.119907 11.272380 19 C 5.709974 5.415871 4.763858 5.067902 11.465369 20 C 4.812837 4.326411 3.558923 4.528928 11.473737 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245965 7.168665 2.302879 7.767256 24 C 9.312578 7.570016 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578333 2.458342 5.386331 26 C 11.819911 10.043777 9.750495 3.742930 4.826511 27 C 13.055269 11.343755 10.981970 4.878183 3.505835 28 C 13.237169 11.694032 11.181563 5.072068 2.591268 29 C 12.207185 10.805680 10.183605 4.219299 3.506762 30 C 10.879731 9.433894 8.845301 2.835123 4.828024 31 C 14.596667 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201314 33 H 2.148521 3.227035 2.129287 7.348259 14.523180 34 H 5.900859 4.283895 4.497032 4.116734 11.224224 35 H 7.498413 7.007422 6.620403 5.564400 11.036524 36 H 6.053453 4.900909 4.048601 2.563374 9.699530 37 H 10.039787 8.015498 8.055065 3.345832 7.735469 38 H 11.858807 9.958867 9.807676 4.102790 5.627077 39 H 13.963050 12.181279 11.888686 5.843228 3.487547 40 H 12.527344 11.279534 10.552011 4.847999 3.489235 41 H 10.105103 8.806821 8.111045 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119048 43 H 4.151259 2.777277 2.083056 5.069458 12.363623 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728995 4.147446 2.693470 1.564603 0.000000 16 C 5.128741 5.061700 3.899323 2.590035 1.480202 17 C 5.859848 5.751933 4.987317 3.820590 2.451459 18 C 6.429685 5.890151 5.302981 4.367072 2.817369 19 C 5.896776 4.974744 4.499926 3.878084 2.432918 20 C 4.954903 3.927215 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064360 4.790260 4.901977 24 C 8.810225 8.384718 6.022285 4.833921 4.743999 25 C 10.213154 9.657221 7.297464 6.185318 5.977502 26 C 11.293660 10.883734 8.494789 7.339733 7.187770 27 C 12.586669 12.074062 9.691825 8.585298 8.361777 28 C 12.905839 12.177935 9.853840 8.844153 8.514007 29 C 11.980777 11.102962 8.849886 7.920184 7.527314 30 C 10.616612 9.799971 7.524112 6.552368 6.201305 31 C 14.302704 13.513424 11.209894 10.236610 9.869970 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053926 4.431095 34 H 5.197124 5.480926 4.174465 2.767139 2.219657 35 H 7.490147 6.939137 6.342649 5.371268 3.809837 36 H 5.979200 4.909073 2.751990 2.176830 2.208761 37 H 9.266448 9.315647 7.002666 5.729707 5.880973 38 H 11.218086 11.004245 8.614123 7.404882 7.356849 39 H 13.434295 13.015129 10.615814 9.482717 9.295000 40 H 12.411969 11.377154 9.218693 8.392535 7.928407 41 H 9.945470 8.984393 6.793439 5.917828 5.503909 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120760 4.175539 4.701413 4.624030 3.882094 23 C 4.785555 5.663637 6.406483 6.685820 6.159124 24 C 4.868160 5.629273 6.071506 6.229787 5.779763 25 C 6.116035 6.703813 6.959539 7.137212 6.835638 26 C 7.166878 7.728040 8.093826 8.394700 8.127346 27 C 8.372589 8.832699 9.065587 9.361641 9.184352 28 C 8.669421 9.043869 9.054439 9.244638 9.139896 29 C 7.830784 8.192872 8.061827 8.124739 8.018841 30 C 6.527864 6.990475 6.956106 6.995233 6.788738 31 C 10.029746 10.332831 10.260006 10.452296 10.416196 32 H 5.678990 6.343381 7.039255 6.656102 5.813240 33 H 5.513165 6.108102 5.996182 4.905776 3.913855 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393325 4.393464 3.716286 2.719981 37 H 5.619808 6.447349 7.277642 7.658504 7.171680 38 H 7.203131 7.825858 8.373705 8.753924 8.435802 39 H 9.221449 9.674529 9.978248 10.340691 10.172194 40 H 8.333645 8.617228 8.309277 8.278421 8.238868 41 H 5.998354 6.449475 6.271985 6.162971 5.940978 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611400 9.788184 34 H 2.957257 3.082342 4.330637 4.711490 6.048839 35 H 4.911957 5.352003 6.820717 6.401338 7.109040 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307114 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455428 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477273 6.206927 7.349719 43 H 3.055405 4.069637 6.033444 6.079958 7.350420 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250630 13.647949 12.780760 11.405862 33 H 11.075550 12.195846 12.177294 11.026018 9.778389 34 H 6.957514 8.235177 8.702313 8.003061 6.681395 35 H 8.179852 9.038458 8.958977 7.997438 7.017678 36 H 6.266691 7.325074 7.300059 6.200672 4.911986 37 H 2.912610 4.248313 5.290049 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629526 9.736921 9.744169 8.637495 7.372426 43 H 8.475240 9.679329 9.902805 8.966618 7.654525 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093412 5.613455 6.080078 0.000000 35 H 10.079078 8.068077 6.990095 4.187498 0.000000 36 H 8.614026 6.907121 4.888415 3.966268 5.163310 37 H 6.629584 9.734656 9.760875 5.038967 7.636607 38 H 4.579474 11.774131 11.296492 6.834102 8.511895 39 H 2.673054 14.055443 13.177924 9.004464 9.926890 40 H 2.673625 13.260593 11.199732 8.624900 8.188855 41 H 4.594424 10.786820 8.888475 6.298127 6.382776 42 H 11.046241 5.198020 2.576386 4.787132 6.238435 43 H 11.257249 4.795942 3.547664 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630428 2.244213 0.000000 39 H 8.328824 4.695334 2.451466 0.000000 40 H 6.509386 6.336590 4.950424 4.296916 0.000000 41 H 4.093055 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880057 10.713790 8.883983 43 H 3.190408 6.906009 8.539554 10.563621 9.380908 41 42 43 41 H 0.000000 42 H 6.534132 0.000000 43 H 6.999150 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637307 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138229695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3185 1019. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 1 cycles NFock= 1 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 -0.000001063 0.000000153 -0.000000514 2 9 0.000000875 0.000002030 -0.000000421 3 9 0.000001412 -0.000000246 0.000000670 4 8 -0.000000576 -0.000000078 -0.000000143 5 1 -0.000000487 -0.000000052 -0.000000263 6 7 0.000000826 -0.000000505 0.000000354 7 7 -0.000000145 -0.000000158 0.000000072 8 7 0.000000259 -0.000000791 0.000000469 9 7 -0.000000204 -0.000000271 -0.000000194 10 7 -0.000000424 -0.000000312 0.000000044 11 6 0.000000242 -0.000000043 0.000000199 12 6 0.000000923 -0.000000708 0.000000462 13 6 0.000000192 -0.000000813 0.000000318 14 6 0.000000152 -0.000000304 0.000000196 15 6 0.000000676 0.000000137 0.000000359 16 6 0.000000141 0.000000851 -0.000000179 17 6 0.000000374 0.000001560 -0.000000367 18 6 0.000001429 0.000001242 0.000000056 19 6 0.000001270 0.000000656 0.000000356 20 6 0.000001347 0.000000489 0.000000266 21 6 0.000000086 -0.000000332 0.000000200 22 6 -0.000000408 -0.000000021 -0.000000007 23 6 -0.000001243 0.000000077 -0.000000520 24 6 -0.000000679 0.000000045 -0.000000291 25 6 -0.000000700 -0.000000082 -0.000000228 26 6 -0.000001114 -0.000000008 -0.000000356 27 6 -0.000000976 0.000000081 -0.000000336 28 6 -0.000000589 -0.000000165 -0.000000073 29 6 -0.000000251 -0.000000395 0.000000138 30 6 -0.000000266 -0.000000188 0.000000030 31 6 -0.000000484 -0.000000359 -0.000000429 32 1 0.000000010 0.000000083 -0.000000026 33 1 0.000001290 -0.000000819 0.000000799 34 1 -0.000000173 0.000000848 -0.000000358 35 1 0.000001656 0.000001577 0.000000020 36 1 0.000000385 -0.000000603 0.000000339 37 1 -0.000001662 0.000000253 -0.000000707 38 1 -0.000001523 0.000000165 -0.000000666 39 1 -0.000001407 0.000000082 -0.000000604 40 1 0.000000271 -0.000000517 0.000000252 41 1 0.000000161 -0.000000394 0.000000180 42 1 0.000000603 -0.000000989 0.000000575 43 1 -0.000000206 -0.000001178 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000140 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 125 134 DE= 4.96D-11 DEPred=-1.30D-12 R=-3.81D+01 Trust test=-3.81D+01 RLast= 6.54D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00219 0.00305 0.00402 0.00442 0.00884 Eigenvalues --- 0.01234 0.01421 0.01563 0.01674 0.01828 Eigenvalues --- 0.01886 0.01984 0.01995 0.02045 0.02121 Eigenvalues --- 0.02132 0.02146 0.02173 0.02185 0.02213 Eigenvalues --- 0.02228 0.02237 0.02261 0.02340 0.02446 Eigenvalues --- 0.02486 0.02558 0.02598 0.02631 0.02847 Eigenvalues --- 0.03265 0.03840 0.04726 0.05359 0.05684 Eigenvalues --- 0.05738 0.05942 0.06646 0.06811 0.07604 Eigenvalues --- 0.08059 0.08531 0.09233 0.10339 0.12483 Eigenvalues --- 0.13145 0.14636 0.15600 0.15829 0.15903 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16100 Eigenvalues --- 0.16545 0.17515 0.19504 0.20488 0.21256 Eigenvalues --- 0.22023 0.22579 0.22886 0.22969 0.23970 Eigenvalues --- 0.24095 0.24304 0.24415 0.24712 0.24994 Eigenvalues --- 0.25416 0.25854 0.26254 0.27471 0.28816 Eigenvalues --- 0.29356 0.29851 0.31040 0.31921 0.32479 Eigenvalues --- 0.33199 0.34300 0.34428 0.34970 0.35163 Eigenvalues --- 0.35268 0.35334 0.35390 0.35443 0.35475 Eigenvalues --- 0.35536 0.35637 0.35779 0.35808 0.35996 Eigenvalues --- 0.36048 0.36272 0.36962 0.40695 0.42486 Eigenvalues --- 0.42764 0.43861 0.45100 0.46077 0.46651 Eigenvalues --- 0.46931 0.47869 0.48441 0.49559 0.50470 Eigenvalues --- 0.51589 0.51789 0.51955 0.53044 0.54013 Eigenvalues --- 0.54916 0.56734 0.57563 0.59151 0.60852 Eigenvalues --- 0.65077 0.68274 1.33059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.82039694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14196 0.85804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 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0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.416337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714852 5.283724 7.309071 2 9 0 -1.130382 7.886264 3.768936 3 9 0 3.826236 9.716516 3.933250 4 8 0 3.137665 5.680851 4.877209 5 1 0 3.380840 5.430048 3.960018 6 7 0 5.335947 7.391622 0.973720 7 7 0 4.510265 5.992808 2.527548 8 7 0 5.002904 7.110403 3.114382 9 7 0 2.012578 7.549087 8.470225 10 7 0 -0.431810 9.366591 15.445790 11 6 0 4.730247 6.212092 1.245471 12 6 0 5.485289 7.930094 2.170490 13 6 0 4.930813 7.266240 4.557771 14 6 0 3.525329 6.992681 5.056352 15 6 0 2.377717 8.046675 4.914705 16 6 0 1.040000 7.523703 4.556920 17 6 0 0.084615 8.353323 4.103963 18 6 0 0.277517 9.784759 4.203513 19 6 0 1.553392 10.216470 4.185615 20 6 0 2.586998 9.398800 4.376352 21 6 0 3.030348 7.621061 6.288092 22 6 0 2.280751 6.932600 7.358755 23 6 0 1.075200 5.487422 8.887495 24 6 0 1.326186 6.745624 9.353970 25 6 0 0.940862 7.293139 10.667807 26 6 0 0.253310 6.519251 11.609324 27 6 0 -0.101900 7.047260 12.837584 28 6 0 0.228715 8.370372 13.146676 29 6 0 0.915560 9.153455 12.215226 30 6 0 1.265721 8.614934 10.988974 31 6 0 -0.136866 8.921819 14.418774 32 1 0 4.443840 5.496625 0.488051 33 1 0 5.924445 8.890492 2.396113 34 1 0 0.834954 6.468718 4.676347 35 1 0 -0.580608 10.403705 4.459096 36 1 0 3.635162 8.426725 6.690378 37 1 0 0.561188 4.674026 9.376913 38 1 0 -0.010058 5.491736 11.387267 39 1 0 -0.634330 6.439804 13.560085 40 1 0 1.171585 10.178957 12.455148 41 1 0 1.797607 9.215093 10.261787 42 1 0 5.269811 8.266277 4.808492 43 1 0 5.592504 6.534150 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743405 5.140101 4.309629 0.981466 0.000000 6 N 7.595541 7.061963 4.055019 4.795458 4.072861 7 N 5.583914 6.078085 4.038551 2.739024 1.908997 8 N 5.634133 6.216719 2.974376 2.937736 2.483905 9 N 2.562965 5.665157 5.345208 4.203081 5.167633 10 N 9.353297 11.791026 12.279739 11.748223 12.726179 11 C 6.835329 6.596795 4.508035 4.001007 3.130696 12 C 6.901050 6.806178 3.008502 4.230456 3.725768 13 C 4.673588 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196752 17 C 4.727878 1.344100 3.985871 4.130512 4.408101 18 C 5.654179 2.403188 3.559650 5.047413 5.352888 19 C 5.840722 3.578564 2.340825 4.853871 5.128382 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676836 2.908479 3.875471 23 C 1.715246 6.067839 7.070925 4.513709 5.440523 24 C 2.543586 6.207125 6.667883 4.945360 5.920056 25 C 3.989726 7.227466 7.717020 6.399721 7.376925 26 C 4.706889 8.078057 9.050437 7.371824 8.335447 27 C 6.080715 9.165265 10.091697 8.702265 9.672436 28 C 6.768577 9.488072 9.982058 9.169493 10.147713 29 C 6.299528 8.782453 8.796602 8.416842 9.385618 30 C 4.984011 7.642069 7.586367 7.033255 8.001465 31 C 8.198321 10.746092 11.237613 10.595654 11.573776 32 H 7.349763 6.895400 5.482546 4.583093 3.631660 33 H 7.407200 7.256976 2.729027 4.921766 4.570602 34 H 3.018223 2.587543 4.477516 2.442040 2.841390 35 H 6.293307 2.667598 4.490993 6.025424 6.378042 36 H 3.734813 5.615811 3.049889 3.327898 4.061972 37 H 2.445126 6.680516 8.106831 5.281976 6.153435 38 H 4.432862 8.063986 9.387667 7.233587 8.164926 39 H 6.777194 9.909840 11.104479 9.497173 10.454783 40 H 7.123241 9.273930 8.937772 9.029041 9.979989 41 H 4.917423 7.245414 6.664619 6.578777 7.519673 42 H 5.271267 6.495195 2.225567 3.351894 3.511740 43 H 4.669693 6.972016 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149760 0.000000 10 N 15.703769 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889110 12.317393 14 C 4.483903 2.892178 2.443018 3.775252 11.368150 15 C 4.971075 3.803242 3.318038 3.608690 10.979043 16 C 5.595707 4.301712 4.237492 4.032432 11.141362 17 C 6.188681 5.257707 5.168528 4.840256 11.398704 18 C 6.461144 5.924854 5.537839 5.119912 11.272392 19 C 5.709971 5.415866 4.763856 5.067906 11.465377 20 C 4.812836 4.326408 3.558922 4.528929 11.473740 21 C 5.797498 4.356954 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245965 7.168665 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644331 8.983056 8.578333 2.458342 5.386331 26 C 11.819911 10.043777 9.750494 3.742930 4.826511 27 C 13.055269 11.343754 10.981970 4.878183 3.505835 28 C 13.237169 11.694031 11.181562 5.072068 2.591268 29 C 12.207184 10.805679 10.183605 4.219299 3.506762 30 C 10.879731 9.433893 8.845301 2.835123 4.828024 31 C 14.596667 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348259 14.523179 34 H 5.900859 4.283892 4.497032 4.116735 11.224227 35 H 7.498408 7.007416 6.620400 5.564407 11.036539 36 H 6.053453 4.900909 4.048600 2.563374 9.699529 37 H 10.039787 8.015497 8.055065 3.345832 7.735469 38 H 11.858807 9.958866 9.807676 4.102790 5.627077 39 H 13.963050 12.181278 11.888685 5.843228 3.487547 40 H 12.527344 11.279533 10.552011 4.847999 3.489235 41 H 10.105103 8.806821 8.111045 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119047 43 H 4.151259 2.777278 2.083056 5.069457 12.363621 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728993 4.147447 2.693470 1.564603 0.000000 16 C 5.128738 5.061699 3.899322 2.590034 1.480201 17 C 5.859842 5.751932 4.987316 3.820589 2.451459 18 C 6.429679 5.890149 5.302980 4.367072 2.817369 19 C 5.896771 4.974743 4.499926 3.878084 2.432919 20 C 4.954900 3.927214 3.173987 2.670632 1.470328 21 C 5.504805 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687741 23 C 8.502061 8.398433 6.064359 4.790260 4.901978 24 C 8.810224 8.384718 6.022284 4.833920 4.743999 25 C 10.213154 9.657221 7.297463 6.185318 5.977503 26 C 11.293660 10.883734 8.494788 7.339733 7.187771 27 C 12.586669 12.074062 9.691824 8.585297 8.361779 28 C 12.905838 12.177934 9.853839 8.844153 8.514009 29 C 11.980776 11.102962 8.849885 7.920184 7.527316 30 C 10.616612 9.799970 7.524111 6.552368 6.201306 31 C 14.302704 13.513423 11.209893 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197122 5.480926 4.174465 2.767138 2.219657 35 H 7.490140 6.939134 6.342649 5.371268 3.809837 36 H 5.979199 4.909073 2.751990 2.176829 2.208761 37 H 9.266448 9.315647 7.002666 5.729706 5.880973 38 H 11.218085 11.004245 8.614122 7.404882 7.356851 39 H 13.434295 13.015129 10.615813 9.482716 9.295002 40 H 12.411968 11.377153 9.218692 8.392535 7.928409 41 H 9.945469 8.984393 6.793439 5.917828 5.503910 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120761 4.175541 4.701416 4.624032 3.882095 23 C 4.785557 5.663640 6.406487 6.685823 6.159125 24 C 4.868162 5.629278 6.071512 6.229790 5.779764 25 C 6.116038 6.703819 6.959547 7.137217 6.835640 26 C 7.166882 7.728048 8.093835 8.394706 8.127348 27 C 8.372594 8.832708 9.065596 9.361647 9.184354 28 C 8.669426 9.043878 9.054449 9.244645 9.139899 29 C 7.830787 8.192880 8.061836 8.124745 8.018844 30 C 6.527867 6.990481 6.956114 6.995239 6.788740 31 C 10.029751 10.332840 10.260017 10.452303 10.416199 32 H 5.678985 6.343373 7.039247 6.656096 5.813236 33 H 5.513167 6.108102 5.996183 4.905776 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619809 6.447352 7.277646 7.658507 7.171681 38 H 7.203135 7.825865 8.373713 8.753929 8.435804 39 H 9.221453 9.674538 9.978258 10.340697 10.172196 40 H 8.333648 8.617235 8.309286 8.278427 8.238871 41 H 5.998356 6.449480 6.271992 6.162975 5.940980 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611401 9.788184 34 H 2.957257 3.082342 4.330638 4.711491 6.048841 35 H 4.911959 5.352007 6.820722 6.401345 7.109050 36 H 1.084771 2.124516 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307114 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477273 6.206926 7.349718 43 H 3.055406 4.069637 6.033444 6.079958 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647948 12.780759 11.405861 33 H 11.075550 12.195846 12.177294 11.026018 9.778390 34 H 6.957516 8.235180 8.702316 8.003063 6.681397 35 H 8.179864 9.038470 8.958990 7.997450 7.017688 36 H 6.266690 7.325073 7.300058 6.200671 4.911986 37 H 2.912610 4.248313 5.290049 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629524 9.736919 9.744168 8.637494 7.372425 43 H 8.475239 9.679327 9.902803 8.966617 7.654525 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093415 5.613452 6.080080 0.000000 35 H 10.079092 8.068068 6.990095 4.187498 0.000000 36 H 8.614025 6.907120 4.888416 3.966268 5.163312 37 H 6.629584 9.734656 9.760875 5.038968 7.636613 38 H 4.579474 11.774130 11.296492 6.834105 8.511905 39 H 2.673054 14.055443 13.177924 9.004468 9.926903 40 H 2.673625 13.260592 11.199732 8.624903 8.188867 41 H 4.594424 10.786819 8.888475 6.298129 6.382785 42 H 11.046240 5.198020 2.576386 4.787132 6.238436 43 H 11.257247 4.795943 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630427 2.244213 0.000000 39 H 8.328824 4.695334 2.451466 0.000000 40 H 6.509386 6.336590 4.950424 4.296916 0.000000 41 H 4.093055 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880055 10.713789 8.883983 43 H 3.190409 6.906009 8.539552 10.563619 9.380907 41 42 43 41 H 0.000000 42 H 6.534132 0.000000 43 H 6.999150 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137570879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2847 562. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001056 0.000000126 -0.000000489 2 9 0.000000790 0.000002049 -0.000000317 3 9 0.000001414 -0.000000243 0.000000513 4 8 -0.000000571 -0.000000087 -0.000000172 5 1 -0.000000497 -0.000000043 -0.000000228 6 7 0.000000739 -0.000000417 0.000000364 7 7 0.000000045 -0.000000294 0.000000078 8 7 0.000000277 -0.000000711 0.000000430 9 7 -0.000000218 -0.000000251 -0.000000147 10 7 -0.000000585 -0.000000233 -0.000000004 11 6 0.000000288 -0.000000125 0.000000225 12 6 0.000000778 -0.000000633 0.000000444 13 6 0.000000192 -0.000000808 0.000000322 14 6 0.000000082 -0.000000290 0.000000149 15 6 0.000000687 0.000000087 0.000000225 16 6 0.000000170 0.000000867 -0.000000309 17 6 0.000000428 0.000001511 -0.000000304 18 6 0.000001455 0.000001280 0.000000211 19 6 0.000001304 0.000000713 0.000000406 20 6 0.000001260 0.000000438 0.000000278 21 6 0.000000129 -0.000000339 0.000000218 22 6 -0.000000374 -0.000000056 -0.000000007 23 6 -0.000001230 0.000000099 -0.000000539 24 6 -0.000000681 0.000000030 -0.000000293 25 6 -0.000000664 -0.000000090 -0.000000223 26 6 -0.000001195 0.000000020 -0.000000396 27 6 -0.000001087 0.000000192 -0.000000354 28 6 -0.000000614 -0.000000157 -0.000000040 29 6 -0.000000198 -0.000000441 0.000000220 30 6 -0.000000129 -0.000000251 0.000000092 31 6 -0.000000358 -0.000000447 -0.000000491 32 1 0.000000039 0.000000071 -0.000000022 33 1 0.000001242 -0.000000824 0.000000794 34 1 -0.000000159 0.000000860 -0.000000385 35 1 0.000001659 0.000001572 0.000000090 36 1 0.000000397 -0.000000600 0.000000345 37 1 -0.000001664 0.000000260 -0.000000713 38 1 -0.000001570 0.000000175 -0.000000687 39 1 -0.000001468 0.000000105 -0.000000644 40 1 0.000000308 -0.000000535 0.000000258 41 1 0.000000225 -0.000000413 0.000000200 42 1 0.000000599 -0.000000986 0.000000577 43 1 -0.000000189 -0.000001182 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000078 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -4.46D-11 DEPred=-8.42D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00219 0.00305 0.00402 0.00442 0.00884 Eigenvalues --- 0.01234 0.01421 0.01563 0.01674 0.01828 Eigenvalues --- 0.01886 0.01984 0.01995 0.02045 0.02121 Eigenvalues --- 0.02132 0.02146 0.02173 0.02185 0.02213 Eigenvalues --- 0.02228 0.02237 0.02261 0.02340 0.02446 Eigenvalues --- 0.02486 0.02558 0.02598 0.02631 0.02847 Eigenvalues --- 0.03265 0.03840 0.04726 0.05359 0.05684 Eigenvalues --- 0.05738 0.05942 0.06646 0.06811 0.07604 Eigenvalues --- 0.08059 0.08531 0.09233 0.10339 0.12483 Eigenvalues --- 0.13145 0.14636 0.15600 0.15829 0.15903 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16100 Eigenvalues --- 0.16545 0.17515 0.19504 0.20488 0.21256 Eigenvalues --- 0.22023 0.22579 0.22886 0.22969 0.23970 Eigenvalues --- 0.24095 0.24304 0.24415 0.24712 0.24994 Eigenvalues --- 0.25416 0.25854 0.26254 0.27471 0.28816 Eigenvalues --- 0.29356 0.29851 0.31040 0.31921 0.32479 Eigenvalues --- 0.33199 0.34300 0.34428 0.34970 0.35163 Eigenvalues --- 0.35268 0.35334 0.35390 0.35443 0.35475 Eigenvalues --- 0.35536 0.35637 0.35779 0.35808 0.35996 Eigenvalues --- 0.36048 0.36272 0.36962 0.40695 0.42486 Eigenvalues --- 0.42764 0.43861 0.45100 0.46077 0.46651 Eigenvalues --- 0.46931 0.47869 0.48441 0.49559 0.50470 Eigenvalues --- 0.51589 0.51789 0.51955 0.53044 0.54013 Eigenvalues --- 0.54916 0.56734 0.57563 0.59151 0.60852 Eigenvalues --- 0.65077 0.68274 1.33059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.26233789D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77602 0.22398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 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0.00126 D91 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 -0.00000 -0.00000 0.00000 0.00000 -3.14036 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D100 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.600710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714869 5.283714 7.309071 2 9 0 -1.130392 7.886307 3.769002 3 9 0 3.826240 9.716513 3.933231 4 8 0 3.137663 5.680848 4.877198 5 1 0 3.380838 5.430045 3.960007 6 7 0 5.335939 7.391607 0.973704 7 7 0 4.510268 5.992793 2.527539 8 7 0 5.002902 7.110393 3.114369 9 7 0 2.012590 7.549079 8.470222 10 7 0 -0.431861 9.366606 15.445760 11 6 0 4.730246 6.212074 1.245461 12 6 0 5.485281 7.930083 2.170473 13 6 0 4.930816 7.266232 4.557757 14 6 0 3.525334 6.992675 5.056345 15 6 0 2.377729 8.046676 4.914710 16 6 0 1.040002 7.523718 4.556938 17 6 0 0.084614 8.353351 4.104013 18 6 0 0.277529 9.784785 4.203583 19 6 0 1.553407 10.216485 4.185663 20 6 0 2.587012 9.398805 4.376365 21 6 0 3.030366 7.621051 6.288092 22 6 0 2.280767 6.932591 7.358754 23 6 0 1.075213 5.487415 8.887492 24 6 0 1.326197 6.745618 9.353967 25 6 0 0.940865 7.293135 10.667800 26 6 0 0.253340 6.519238 11.609329 27 6 0 -0.101883 7.047252 12.837584 28 6 0 0.228693 8.370378 13.146658 29 6 0 0.915512 9.153470 12.215197 30 6 0 1.265686 8.614943 10.988950 31 6 0 -0.136903 8.921830 14.418749 32 1 0 4.443842 5.496604 0.488044 33 1 0 5.924432 8.890485 2.396093 34 1 0 0.834953 6.468732 4.676351 35 1 0 -0.580585 10.403734 4.459196 36 1 0 3.635187 8.426710 6.690379 37 1 0 0.561197 4.674020 9.376909 38 1 0 -0.009996 5.491711 11.387287 39 1 0 -0.634292 6.439789 13.560094 40 1 0 1.171507 10.178982 12.455105 41 1 0 1.797552 9.215109 10.261754 42 1 0 5.269815 8.266270 4.808476 43 1 0 5.592510 6.534142 5.027329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234605 0.000000 3 F 5.958513 5.286287 0.000000 4 O 2.845358 4.930359 4.201404 0.000000 5 H 3.743407 5.140127 4.309630 0.981466 0.000000 6 N 7.595540 7.062001 4.055019 4.795453 4.072855 7 N 5.583913 6.078131 4.038558 2.739023 1.908995 8 N 5.634132 6.216743 2.974379 2.937734 2.483901 9 N 2.562965 5.665116 5.345221 4.203083 5.167635 10 N 9.353297 11.790924 12.279746 11.748226 12.726182 11 C 6.835328 6.596848 4.508040 4.001004 3.130692 12 C 6.901047 6.806199 3.008499 4.230452 3.725762 13 C 4.673587 6.143686 2.759347 2.414722 2.476150 14 C 3.357544 4.912394 2.961625 1.379591 1.914328 15 C 3.715684 3.693952 2.418644 2.485166 2.960481 16 C 3.612104 2.337290 3.600067 2.810502 3.196766 17 C 4.727875 1.344100 3.985868 4.130520 4.408123 18 C 5.654170 2.403189 3.559650 5.047417 5.352908 19 C 5.840717 3.578563 2.340826 4.853873 5.128395 20 C 5.127901 4.059018 1.353881 3.791734 4.068731 21 C 2.869856 4.871148 3.251114 2.401359 3.216104 22 C 1.743991 5.043006 4.676849 2.908480 3.875472 23 C 1.715246 6.067810 7.070935 4.513710 5.440525 24 C 2.543586 6.207080 6.667894 4.945362 5.920058 25 C 3.989726 7.227404 7.717030 6.399724 7.376927 26 C 4.706890 8.078015 9.050451 7.371825 8.335449 27 C 6.080716 9.165207 10.091709 8.702267 9.672439 28 C 6.768578 9.487986 9.982067 9.169496 10.147716 29 C 6.299528 8.782348 8.796608 8.416845 9.385621 30 C 4.984011 7.641973 7.586373 7.033259 8.001468 31 C 8.198321 10.745997 11.237620 10.595657 11.573779 32 H 7.349763 6.895466 5.482552 4.583090 3.631657 33 H 7.407197 7.256983 2.729015 4.921761 4.570595 34 H 3.018233 2.587544 4.477512 2.442043 2.841399 35 H 6.293290 2.667600 4.490994 6.025425 6.378060 36 H 3.734812 5.615802 3.049911 3.327899 4.061973 37 H 2.445126 6.680486 8.106841 5.281977 6.153436 38 H 4.432863 8.063972 9.387684 7.233588 8.164928 39 H 6.777194 9.909794 11.104493 9.497175 10.454785 40 H 7.123241 9.273806 8.937775 9.029045 9.979992 41 H 4.917423 7.245302 6.664622 6.578780 7.519676 42 H 5.271267 6.495193 2.225571 3.351895 3.511738 43 H 4.669691 6.972026 3.800558 2.603252 2.692527 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201660 6.631433 6.149762 0.000000 10 N 15.703774 14.236842 13.663468 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833927 15.435249 12 C 1.320801 2.198008 1.339970 7.203581 14.605115 13 C 3.609055 2.433165 1.453565 4.889113 12.317405 14 C 4.483904 2.892182 2.443018 3.775253 11.368152 15 C 4.971081 3.803254 3.318040 3.608684 10.979026 16 C 5.595721 4.301737 4.237502 4.032414 11.141322 17 C 6.188715 5.257748 5.168549 4.840220 11.398625 18 C 6.461186 5.924897 5.537862 5.119867 11.272296 19 C 5.710005 5.415900 4.763874 5.067874 11.465311 20 C 4.812852 4.326428 3.558931 4.528920 11.473715 21 C 5.797502 4.356959 3.771497 2.408888 9.944690 22 C 7.093210 5.403196 5.045438 1.298976 8.870312 23 C 9.187370 7.245965 7.168665 2.302879 7.767256 24 C 9.312580 7.570018 7.251469 1.377567 6.860779 25 C 10.644334 8.983060 8.578336 2.458342 5.386331 26 C 11.819913 10.043778 9.750495 3.742930 4.826511 27 C 13.055272 11.343757 10.981972 4.878183 3.505834 28 C 13.237173 11.694036 11.181568 5.072068 2.591268 29 C 12.207190 10.805686 10.183614 4.219299 3.506762 30 C 10.879736 9.433899 8.845309 2.835123 4.828024 31 C 14.596671 13.098714 12.549419 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592951 16.201316 33 H 2.148522 3.227034 2.129287 7.348260 14.523187 34 H 5.900862 4.283906 4.497035 4.116727 11.224199 35 H 7.498455 7.007459 6.620422 5.564346 11.036410 36 H 6.053459 4.900913 4.048603 2.563376 9.699534 37 H 10.039786 8.015497 8.055065 3.345831 7.735468 38 H 11.858808 9.958865 9.807673 4.102790 5.627076 39 H 13.963052 12.181279 11.888686 5.843227 3.487545 40 H 12.527350 11.279541 10.552022 4.847999 3.489235 41 H 10.105108 8.806829 8.111055 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119062 43 H 4.151259 2.777275 2.083055 5.069461 12.363640 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072344 3.612255 1.516181 0.000000 15 C 4.729005 4.147446 2.693467 1.564601 0.000000 16 C 5.128762 5.061705 3.899325 2.590036 1.480203 17 C 5.859887 5.751950 4.987322 3.820592 2.451459 18 C 6.429731 5.890173 5.302983 4.367072 2.817368 19 C 5.896813 4.974762 4.499927 3.878083 2.432917 20 C 4.954923 3.927221 3.173986 2.670633 1.470328 21 C 5.504810 4.803842 2.594546 1.468690 1.579009 22 C 6.625062 6.179171 3.870356 2.617947 2.687739 23 C 8.502061 8.398433 6.064361 4.790260 4.901976 24 C 8.810226 8.384720 6.022287 4.833921 4.743994 25 C 10.213156 9.657224 7.297469 6.185320 5.977495 26 C 11.293662 10.883735 8.494789 7.339733 7.187769 27 C 12.586671 12.074064 9.691828 8.585299 8.361773 28 C 12.905842 12.177940 9.853848 8.844155 8.513995 29 C 11.980781 11.102970 8.849899 7.920187 7.527295 30 C 10.616616 9.799977 7.524124 6.552371 6.201287 31 C 14.302707 13.513430 11.209904 10.236612 9.869956 32 H 1.080558 3.136397 4.464448 4.894002 5.510632 33 H 3.150224 1.079875 2.880671 4.053923 4.431089 34 H 5.197133 5.480924 4.174466 2.767139 2.219658 35 H 7.490196 6.939159 6.342648 5.371264 3.809834 36 H 5.979205 4.909077 2.751988 2.176831 2.208762 37 H 9.266446 9.315646 7.002668 5.729707 5.880971 38 H 11.218086 11.004244 8.614118 7.404882 7.356856 39 H 13.434296 13.015130 10.615814 9.482717 9.295000 40 H 12.411974 11.377163 9.218710 8.392538 7.928383 41 H 9.945474 8.984401 6.793456 5.917832 5.503883 42 H 4.148003 2.668053 1.085291 2.174097 2.902356 43 H 3.892268 3.181474 1.092836 2.117619 3.554611 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766301 2.373875 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739507 4.074927 3.652108 2.647956 22 C 3.120754 4.175523 4.701391 4.624015 3.882092 23 C 4.785548 5.663616 6.406457 6.685803 6.159121 24 C 4.868145 5.629241 6.071466 6.229760 5.779756 25 C 6.116014 6.703769 6.959485 7.137176 6.835627 26 C 7.166871 7.728015 8.093792 8.394678 8.127343 27 C 8.372575 8.832663 9.065540 9.361610 9.184344 28 C 8.669391 9.043809 9.054365 9.244588 9.139878 29 C 7.830742 8.192795 8.061733 8.124674 8.018815 30 C 6.527824 6.990402 6.956019 6.995172 6.788713 31 C 10.029713 10.332765 10.259926 10.452241 10.416175 32 H 5.679016 6.343430 7.039310 6.656146 5.813263 33 H 5.513163 6.108107 5.996191 4.905782 3.913852 34 H 1.081342 2.107693 3.395650 3.847415 3.427102 35 H 3.306107 2.184654 1.088483 2.159584 3.324216 36 H 3.478786 4.393318 4.393449 3.716276 2.719982 37 H 5.619800 6.447329 7.277616 7.658488 7.171677 38 H 7.203139 7.825856 8.373695 8.753919 8.435808 39 H 9.221442 9.674504 9.978213 10.340668 10.172191 40 H 8.333592 8.617134 8.309164 8.278341 8.238833 41 H 5.998301 6.449385 6.271877 6.162893 5.940943 42 H 4.301857 5.233561 5.253067 4.242985 2.943941 43 H 4.682506 5.873580 6.284446 5.530136 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889975 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953694 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228930 32 H 6.336541 7.344904 9.049777 9.480735 10.914476 33 H 5.013456 6.460468 8.788292 8.611401 9.788187 34 H 2.957260 3.082342 4.330637 4.711484 6.048827 35 H 4.911940 5.351973 6.820679 6.401283 7.108966 36 H 1.084771 2.124516 4.474397 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455428 3.724352 4.038078 2.672947 2.143075 42 H 2.760562 4.149340 6.477275 6.206931 7.349726 43 H 3.055401 4.069637 6.033446 6.079962 7.350427 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928498 13.250632 13.647951 12.780762 11.405864 33 H 11.075550 12.195848 12.177299 11.026026 9.778396 34 H 6.957514 8.235172 8.702294 8.003031 6.681367 35 H 8.179801 9.038391 8.958877 7.997314 7.017563 36 H 6.266690 7.325074 7.300063 6.200679 4.911993 37 H 2.912611 4.248314 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402285 2.153647 1.083866 2.145856 41 H 3.386483 3.865534 3.390805 2.144232 1.082541 42 H 8.629527 9.736925 9.744180 8.637511 7.372441 43 H 8.475239 9.679332 9.902818 8.966639 7.654545 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093390 5.613468 6.080071 0.000000 35 H 10.078968 8.068137 6.990105 4.187499 0.000000 36 H 8.614030 6.907127 4.888417 3.966270 5.163288 37 H 6.629584 9.734654 9.760874 5.038966 7.636570 38 H 4.579474 11.774132 11.296489 6.834118 8.511873 39 H 2.673053 14.055445 13.177925 9.004466 9.926838 40 H 2.673624 13.260595 11.199743 8.624862 8.188706 41 H 4.594424 10.786823 8.888484 6.298088 6.382637 42 H 11.046253 5.198020 2.576385 4.787129 6.238424 43 H 11.257264 4.795939 3.547665 4.770934 7.307778 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630424 2.244214 0.000000 39 H 8.328823 4.695335 2.451467 0.000000 40 H 6.509396 6.336590 4.950424 4.296915 0.000000 41 H 4.093067 4.788843 4.289260 4.949274 2.476241 42 H 2.497861 7.479701 8.880053 10.713792 8.884004 43 H 3.190401 6.906012 8.539543 10.563619 9.380937 41 42 43 41 H 0.000000 42 H 6.534153 0.000000 43 H 6.999178 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196606 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142058308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000016 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2662 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3184 1136. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001012 0.000000327 -0.000000464 2 9 0.000000423 0.000001962 -0.000000562 3 9 0.000001273 -0.000000239 0.000000698 4 8 -0.000000652 -0.000000062 0.000000032 5 1 -0.000000464 -0.000000031 -0.000000296 6 7 0.000000704 -0.000000468 0.000000737 7 7 -0.000000156 -0.000000444 0.000000144 8 7 0.000000314 -0.000000552 0.000000203 9 7 -0.000000211 -0.000000143 0.000000002 10 7 -0.000000463 -0.000000205 0.000000130 11 6 0.000000310 -0.000000029 -0.000000121 12 6 0.000000993 -0.000000505 0.000000535 13 6 0.000000357 -0.000000860 0.000000460 14 6 0.000000149 -0.000000264 0.000000014 15 6 0.000000097 0.000000352 0.000000012 16 6 0.000000629 0.000000756 -0.000000045 17 6 0.000000964 0.000001418 0.000000006 18 6 0.000001141 0.000001149 -0.000000053 19 6 0.000001876 0.000000624 0.000000387 20 6 0.000001228 0.000000159 0.000000369 21 6 0.000000008 -0.000000150 0.000000033 22 6 -0.000000330 -0.000000235 -0.000000192 23 6 -0.000001317 0.000000027 -0.000000309 24 6 -0.000000783 -0.000000166 -0.000000330 25 6 -0.000000741 -0.000000194 -0.000000255 26 6 -0.000001263 -0.000000012 -0.000000268 27 6 -0.000001086 -0.000000276 -0.000000691 28 6 -0.000000503 -0.000000091 -0.000000194 29 6 -0.000000024 -0.000000456 -0.000000133 30 6 -0.000000094 0.000000027 0.000000119 31 6 -0.000000589 -0.000000322 -0.000000160 32 1 0.000000015 0.000000099 0.000000017 33 1 0.000001223 -0.000000978 0.000000680 34 1 -0.000000167 0.000001128 -0.000000352 35 1 0.000001502 0.000001712 0.000000057 36 1 0.000000410 -0.000000650 0.000000329 37 1 -0.000001611 0.000000324 -0.000000744 38 1 -0.000001582 0.000000232 -0.000000664 39 1 -0.000001509 0.000000063 -0.000000587 40 1 0.000000363 -0.000000429 0.000000295 41 1 0.000000201 -0.000000420 0.000000285 42 1 0.000000647 -0.000001048 0.000000547 43 1 -0.000000267 -0.000001128 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000078 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.86D-11 DEPred=-2.60D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00219 0.00305 0.00402 0.00442 0.00884 Eigenvalues --- 0.01234 0.01421 0.01563 0.01674 0.01828 Eigenvalues --- 0.01886 0.01984 0.01995 0.02045 0.02121 Eigenvalues --- 0.02132 0.02146 0.02173 0.02185 0.02213 Eigenvalues --- 0.02228 0.02237 0.02261 0.02340 0.02446 Eigenvalues --- 0.02486 0.02558 0.02598 0.02631 0.02847 Eigenvalues --- 0.03265 0.03840 0.04726 0.05359 0.05684 Eigenvalues --- 0.05738 0.05942 0.06646 0.06811 0.07604 Eigenvalues --- 0.08059 0.08531 0.09233 0.10339 0.12483 Eigenvalues --- 0.13145 0.14636 0.15600 0.15829 0.15903 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16100 Eigenvalues --- 0.16545 0.17515 0.19504 0.20488 0.21256 Eigenvalues --- 0.22023 0.22579 0.22886 0.22969 0.23970 Eigenvalues --- 0.24095 0.24304 0.24415 0.24712 0.24994 Eigenvalues --- 0.25416 0.25854 0.26254 0.27471 0.28816 Eigenvalues --- 0.29356 0.29851 0.31040 0.31921 0.32479 Eigenvalues --- 0.33199 0.34300 0.34428 0.34970 0.35163 Eigenvalues --- 0.35268 0.35334 0.35390 0.35443 0.35475 Eigenvalues --- 0.35536 0.35637 0.35779 0.35808 0.35996 Eigenvalues --- 0.36048 0.36272 0.36962 0.40695 0.42486 Eigenvalues --- 0.42764 0.43861 0.45100 0.46077 0.46651 Eigenvalues --- 0.46931 0.47869 0.48441 0.49559 0.50470 Eigenvalues --- 0.51589 0.51789 0.51955 0.53044 0.54013 Eigenvalues --- 0.54916 0.56734 0.57563 0.59151 0.60852 Eigenvalues --- 0.65077 0.68274 1.33059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.79453096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.19367030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 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2.10123 A63 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D5 -0.81197 -0.00000 0.00000 -0.00001 -0.00001 -0.81198 D6 1.73868 0.00000 0.00000 -0.00001 -0.00001 1.73867 D7 2.95992 -0.00000 0.00000 -0.00001 -0.00001 2.95991 D8 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87345 0.00000 0.00000 0.00001 0.00001 -0.87345 D21 -3.02866 0.00000 0.00000 0.00001 0.00001 -3.02865 D22 1.18402 0.00000 0.00000 0.00001 0.00001 1.18403 D23 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D60 -2.56303 -0.00000 0.00000 -0.00001 -0.00001 -2.56304 D61 2.31511 0.00000 0.00000 0.00001 0.00001 2.31511 D62 -0.03897 0.00000 0.00000 0.00001 0.00001 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20269 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48201 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00001 -0.00001 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75474 -0.00000 0.00000 0.00001 0.00001 2.75475 D74 -0.24312 0.00000 0.00000 0.00001 0.00001 -0.24312 D75 -0.10103 -0.00000 0.00000 -0.00002 -0.00002 -0.10104 D76 3.01428 -0.00000 0.00000 -0.00002 -0.00002 3.01426 D77 1.23578 -0.00000 0.00000 -0.00001 -0.00001 1.23576 D78 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-0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00046 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00076 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14127 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.221035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714846 5.283726 7.309070 2 9 0 -1.130379 7.886271 3.768927 3 9 0 3.826242 9.716515 3.933254 4 8 0 3.137661 5.680852 4.877210 5 1 0 3.380836 5.430048 3.960019 6 7 0 5.335949 7.391620 0.973722 7 7 0 4.510261 5.992808 2.527549 8 7 0 5.002903 7.110401 3.114384 9 7 0 2.012576 7.549087 8.470226 10 7 0 -0.431806 9.366588 15.445794 11 6 0 4.730245 6.212092 1.245472 12 6 0 5.485292 7.930090 2.170493 13 6 0 4.930812 7.266236 4.557773 14 6 0 3.525327 6.992680 5.056353 15 6 0 2.377717 8.046677 4.914705 16 6 0 1.040000 7.523707 4.556918 17 6 0 0.084618 8.353328 4.103957 18 6 0 0.277522 9.784763 4.203504 19 6 0 1.553398 10.216473 4.185610 20 6 0 2.587002 9.398801 4.376351 21 6 0 3.030346 7.621062 6.288092 22 6 0 2.280748 6.932601 7.358755 23 6 0 1.075194 5.487424 8.887493 24 6 0 1.326183 6.745625 9.353970 25 6 0 0.940861 7.293139 10.667807 26 6 0 0.253325 6.519245 11.609331 27 6 0 -0.101884 7.047253 12.837592 28 6 0 0.228716 8.370370 13.146679 29 6 0 0.915546 9.153459 12.215222 30 6 0 1.265706 8.614938 10.988969 31 6 0 -0.136863 8.921815 14.418777 32 1 0 4.443836 5.496627 0.488051 33 1 0 5.924451 8.890487 2.396116 34 1 0 0.834952 6.468723 4.676347 35 1 0 -0.580603 10.403712 4.459082 36 1 0 3.635162 8.426725 6.690379 37 1 0 0.561181 4.674029 9.376911 38 1 0 -0.010031 5.491725 11.387280 39 1 0 -0.634302 6.439791 13.560099 40 1 0 1.171560 10.178965 12.455139 41 1 0 1.797580 9.215102 10.261778 42 1 0 5.269813 8.266273 4.808495 43 1 0 5.592501 6.534144 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234611 0.000000 3 F 5.958502 5.286293 0.000000 4 O 2.845356 4.930348 4.201402 0.000000 5 H 3.743404 5.140097 4.309629 0.981466 0.000000 6 N 7.595540 7.061957 4.055019 4.795458 4.072861 7 N 5.583913 6.078078 4.038550 2.739024 1.908997 8 N 5.634132 6.216715 2.974376 2.937736 2.483905 9 N 2.562965 5.665162 5.345207 4.203080 5.167633 10 N 9.353297 11.791038 12.279740 11.748222 12.726178 11 C 6.835328 6.596788 4.508035 4.001008 3.130697 12 C 6.901049 6.806175 3.008502 4.230457 3.725768 13 C 4.673587 6.143676 2.759341 2.414721 2.476151 14 C 3.357543 4.912389 2.961617 1.379591 1.914327 15 C 3.715680 3.693951 2.418642 2.485167 2.960476 16 C 3.612100 2.337290 3.600071 2.810496 3.196750 17 C 4.727880 1.344100 3.985871 4.130511 4.408098 18 C 5.654182 2.403188 3.559650 5.047412 5.352886 19 C 5.840724 3.578564 2.340825 4.853871 5.128380 20 C 5.127898 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871156 3.251098 2.401358 3.216102 22 C 1.743991 5.043029 4.676835 2.908478 3.875470 23 C 1.715246 6.067845 7.070924 4.513708 5.440522 24 C 2.543585 6.207131 6.667882 4.945359 5.920055 25 C 3.989726 7.227475 7.717019 6.399720 7.376924 26 C 4.706889 8.078078 9.050439 7.371822 8.335446 27 C 6.080715 9.165284 10.091698 8.702263 9.672435 28 C 6.768577 9.488083 9.982059 9.169492 10.147713 29 C 6.299527 8.782453 8.796601 8.416842 9.385618 30 C 4.984011 7.642067 7.586365 7.033256 8.001465 31 C 8.198321 10.746103 11.237613 10.595653 11.573775 32 H 7.349762 6.895391 5.482545 4.583093 3.631661 33 H 7.407200 7.256975 2.729028 4.921766 4.570602 34 H 3.018221 2.587543 4.477517 2.442040 2.841390 35 H 6.293312 2.667598 4.490994 6.025424 6.378040 36 H 3.734813 5.615812 3.049887 3.327898 4.061972 37 H 2.445127 6.680521 8.106830 5.281975 6.153434 38 H 4.432862 8.064015 9.387670 7.233584 8.164924 39 H 6.777193 9.909866 11.104481 9.497171 10.454781 40 H 7.123240 9.273923 8.937770 9.029041 9.979989 41 H 4.917423 7.245402 6.664615 6.578778 7.519674 42 H 5.271266 6.495195 2.225567 3.351894 3.511740 43 H 4.669691 6.972014 3.800552 2.603246 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631429 6.149760 0.000000 10 N 15.703769 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453566 4.889110 12.317393 14 C 4.483903 2.892178 2.443018 3.775252 11.368149 15 C 4.971075 3.803241 3.318038 3.608691 10.979045 16 C 5.595706 4.301710 4.237491 4.032434 11.141366 17 C 6.188677 5.257702 5.168525 4.840261 11.398713 18 C 6.461138 5.924849 5.537836 5.119920 11.272405 19 C 5.709965 5.415861 4.763853 5.067911 11.465387 20 C 4.812833 4.326405 3.558920 4.528931 11.473744 21 C 5.797498 4.356954 3.771496 2.408888 9.944690 22 C 7.093208 5.403193 5.045436 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312577 7.570014 7.251467 1.377567 6.860779 25 C 10.644331 8.983055 8.578332 2.458343 5.386331 26 C 11.819911 10.043775 9.750492 3.742930 4.826511 27 C 13.055268 11.343753 10.981968 4.878183 3.505835 28 C 13.237169 11.694030 11.181562 5.072068 2.591268 29 C 12.207185 10.805680 10.183606 4.219299 3.506761 30 C 10.879732 9.433893 8.845302 2.835123 4.828024 31 C 14.596667 13.098708 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201313 33 H 2.148521 3.227035 2.129288 7.348260 14.523181 34 H 5.900860 4.283892 4.497032 4.116734 11.224227 35 H 7.498401 7.007410 6.620397 5.564417 11.036558 36 H 6.053452 4.900909 4.048600 2.563374 9.699529 37 H 10.039786 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958863 9.807672 4.102790 5.627077 39 H 13.963049 12.181276 11.888682 5.843227 3.487548 40 H 12.527345 11.279534 10.552014 4.848000 3.489234 41 H 10.105104 8.806822 8.111048 2.455909 5.645098 42 H 3.933812 3.308818 2.068162 4.953001 12.119047 43 H 4.151259 2.777278 2.083056 5.069457 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728992 4.147447 2.693471 1.564603 0.000000 16 C 5.128735 5.061699 3.899322 2.590035 1.480201 17 C 5.859836 5.751929 4.987315 3.820589 2.451459 18 C 6.429672 5.890146 5.302980 4.367072 2.817369 19 C 5.896765 4.974740 4.499925 3.878084 2.432919 20 C 4.954897 3.927213 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594548 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687741 23 C 8.502061 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384718 6.022284 4.833920 4.744000 25 C 10.213153 9.657221 7.297463 6.185318 5.977505 26 C 11.293659 10.883733 8.494785 7.339732 7.187775 27 C 12.586668 12.074061 9.691821 8.585296 8.361783 28 C 12.905838 12.177935 9.853838 8.844153 8.514010 29 C 11.980776 11.102964 8.849888 7.920185 7.527314 30 C 10.616612 9.799972 7.524114 6.552369 6.201304 31 C 14.302703 13.513424 11.209893 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893998 5.510614 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197122 5.480928 4.174465 2.767139 2.219657 35 H 7.490132 6.939130 6.342649 5.371270 3.809838 36 H 5.979199 4.909073 2.751991 2.176829 2.208760 37 H 9.266447 9.315647 7.002665 5.729706 5.880973 38 H 11.218084 11.004243 8.614116 7.404880 7.356857 39 H 13.434293 13.015127 10.615808 9.482715 9.295008 40 H 12.411969 11.377156 9.218697 8.392536 7.928406 41 H 9.945470 8.984396 6.793445 5.917830 5.503905 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892271 3.181473 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739516 4.074943 3.652118 2.647955 22 C 3.120761 4.175543 4.701420 4.624035 3.882095 23 C 4.785558 5.663645 6.406494 6.685828 6.159126 24 C 4.868164 5.629284 6.071520 6.229796 5.779766 25 C 6.116041 6.703827 6.959557 7.137224 6.835643 26 C 7.166891 7.728064 8.093855 8.394720 8.127355 27 C 8.372602 8.832723 9.065616 9.361662 9.184361 28 C 8.669429 9.043886 9.054461 9.244654 9.139903 29 C 7.830785 8.192880 8.061840 8.124748 8.018844 30 C 6.527864 6.990480 6.956115 6.995240 6.788739 31 C 10.029754 10.332848 10.260030 10.452313 10.416203 32 H 5.678982 6.343366 7.039238 6.656089 5.813232 33 H 5.513168 6.108102 5.996181 4.905775 3.913857 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306109 2.184653 1.088484 2.159585 3.324217 36 H 3.478787 4.393328 4.393468 3.716289 2.719981 37 H 5.619810 6.447357 7.277652 7.658511 7.171682 38 H 7.203149 7.825888 8.373739 8.753948 8.435813 39 H 9.221465 9.674559 9.978283 10.340715 10.172205 40 H 8.333642 8.617230 8.309284 8.278425 8.238868 41 H 5.998347 6.449470 6.271984 6.162969 5.940975 42 H 4.301862 5.233565 5.253076 4.242995 2.943950 43 H 4.682500 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398508 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336533 7.344899 9.049777 9.480732 10.914473 33 H 5.013458 6.460470 8.788294 8.611402 9.788185 34 H 2.957256 3.082340 4.330637 4.711490 6.048840 35 H 4.911963 5.352013 6.820732 6.401357 7.109065 36 H 1.084771 2.124516 4.474398 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760565 4.149339 6.477272 6.206926 7.349718 43 H 3.055407 4.069637 6.033442 6.079957 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717200 2.452622 1.433867 2.452933 3.718193 32 H 11.928495 13.250629 13.647948 12.780759 11.405861 33 H 11.075550 12.195846 12.177295 11.026021 9.778393 34 H 6.957522 8.235185 8.702315 8.003058 6.681391 35 H 8.179890 9.038497 8.959008 7.997457 7.017692 36 H 6.266689 7.325072 7.300059 6.200673 4.911988 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629521 9.736917 9.744168 8.637497 7.372429 43 H 8.475232 9.679321 9.902802 8.966621 7.654529 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093415 5.613452 6.080082 0.000000 35 H 10.079110 8.068058 6.990093 4.187498 0.000000 36 H 8.614025 6.907119 4.888416 3.966267 5.163317 37 H 6.629583 9.734655 9.760876 5.038966 7.636622 38 H 4.579474 11.774130 11.296490 6.834115 8.511939 39 H 2.673054 14.055442 13.177923 9.004475 9.926936 40 H 2.673625 13.260591 11.199737 8.624894 8.188866 41 H 4.594424 10.786819 8.888480 6.298118 6.382776 42 H 11.046240 5.198020 2.576386 4.787133 6.238438 43 H 11.257246 4.795943 3.547663 4.770929 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630425 2.244213 0.000000 39 H 8.328822 4.695333 2.451466 0.000000 40 H 6.509389 6.336590 4.950424 4.296916 0.000000 41 H 4.093060 4.788844 4.289260 4.949275 2.476240 42 H 2.497863 7.479697 8.880050 10.713784 8.883988 43 H 3.190410 6.906007 8.539541 10.563610 9.380914 41 42 43 41 H 0.000000 42 H 6.534139 0.000000 43 H 6.999160 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137092717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000004 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2148 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2006 760. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001114 0.000000028 -0.000000425 2 9 0.000000621 0.000001939 -0.000000370 3 9 0.000001386 -0.000000225 0.000000585 4 8 -0.000000454 -0.000000056 -0.000000314 5 1 -0.000000548 -0.000000051 -0.000000098 6 7 0.000000837 -0.000000377 0.000000205 7 7 -0.000000005 -0.000000160 0.000000033 8 7 0.000000400 -0.000000611 0.000000454 9 7 -0.000000273 -0.000000214 -0.000000067 10 7 -0.000000461 -0.000000394 -0.000000257 11 6 0.000000186 -0.000000234 0.000000264 12 6 0.000000752 -0.000000797 0.000000591 13 6 0.000000044 -0.000000796 0.000000328 14 6 -0.000000097 -0.000000213 0.000000136 15 6 0.000000719 0.000000196 0.000000125 16 6 0.000000161 0.000001009 -0.000000231 17 6 0.000000736 0.000001370 -0.000000317 18 6 0.000001505 0.000001399 0.000000185 19 6 0.000001340 0.000000784 0.000000317 20 6 0.000001155 0.000000232 0.000000404 21 6 0.000000160 -0.000000364 0.000000167 22 6 -0.000000311 -0.000000061 -0.000000077 23 6 -0.000001157 0.000000218 -0.000000658 24 6 -0.000000690 0.000000003 -0.000000168 25 6 -0.000000635 -0.000000033 -0.000000205 26 6 -0.000001072 0.000000087 -0.000000610 27 6 -0.000001120 0.000000156 -0.000000244 28 6 -0.000000622 -0.000000295 -0.000000148 29 6 -0.000000136 -0.000000265 0.000000215 30 6 -0.000000210 -0.000000533 -0.000000030 31 6 -0.000000509 -0.000000178 0.000000000 32 1 0.000000042 0.000000086 -0.000000029 33 1 0.000001248 -0.000000815 0.000000842 34 1 -0.000000166 0.000000843 -0.000000415 35 1 0.000001663 0.000001556 0.000000086 36 1 0.000000383 -0.000000606 0.000000376 37 1 -0.000001679 0.000000252 -0.000000717 38 1 -0.000001576 0.000000165 -0.000000681 39 1 -0.000001455 0.000000124 -0.000000609 40 1 0.000000273 -0.000000541 0.000000284 41 1 0.000000216 -0.000000385 0.000000169 42 1 0.000000582 -0.000001006 0.000000582 43 1 -0.000000116 -0.000001236 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000051 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 125 137 DE= -5.18D-11 DEPred=-2.22D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00180 0.00256 0.00392 0.00425 0.00870 Eigenvalues --- 0.01232 0.01420 0.01565 0.01661 0.01827 Eigenvalues --- 0.01887 0.01970 0.02005 0.02043 0.02121 Eigenvalues --- 0.02132 0.02150 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02490 0.02559 0.02596 0.02628 0.02827 Eigenvalues --- 0.03130 0.03837 0.04790 0.05328 0.05684 Eigenvalues --- 0.05732 0.05942 0.06643 0.06819 0.07604 Eigenvalues --- 0.08058 0.08533 0.09232 0.10352 0.12498 Eigenvalues --- 0.13171 0.14684 0.15589 0.15833 0.15903 Eigenvalues --- 0.15966 0.15999 0.16001 0.16020 0.16102 Eigenvalues --- 0.16528 0.17516 0.19466 0.20483 0.21256 Eigenvalues --- 0.22025 0.22601 0.22886 0.22973 0.23971 Eigenvalues --- 0.24095 0.24303 0.24406 0.24711 0.24994 Eigenvalues --- 0.25423 0.25853 0.26254 0.27602 0.28845 Eigenvalues --- 0.29414 0.29856 0.31057 0.31924 0.32513 Eigenvalues --- 0.33199 0.34305 0.34432 0.34969 0.35165 Eigenvalues --- 0.35287 0.35343 0.35391 0.35446 0.35475 Eigenvalues --- 0.35540 0.35637 0.35784 0.35818 0.36002 Eigenvalues --- 0.36089 0.36290 0.36963 0.40743 0.42492 Eigenvalues --- 0.42765 0.43863 0.45162 0.46086 0.46724 Eigenvalues --- 0.46940 0.47870 0.48441 0.49559 0.50595 Eigenvalues --- 0.51594 0.51809 0.52111 0.53061 0.54011 Eigenvalues --- 0.55056 0.56829 0.57590 0.59262 0.60854 Eigenvalues --- 0.65118 0.68276 1.33071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.03394029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.80263860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 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-0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D100 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000024 0.000004 NO Predicted change in Energy=-1.192020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714836 5.283724 7.309064 2 9 0 -1.130381 7.886298 3.768944 3 9 0 3.826249 9.716513 3.933251 4 8 0 3.137654 5.680849 4.877203 5 1 0 3.380829 5.430046 3.960012 6 7 0 5.335955 7.391613 0.973720 7 7 0 4.510261 5.992802 2.527545 8 7 0 5.002904 7.110394 3.114382 9 7 0 2.012578 7.549082 8.470224 10 7 0 -0.431816 9.366593 15.445785 11 6 0 4.730249 6.212085 1.245469 12 6 0 5.485296 7.930082 2.170492 13 6 0 4.930811 7.266228 4.557770 14 6 0 3.525326 6.992676 5.056350 15 6 0 2.377721 8.046678 4.914705 16 6 0 1.040000 7.523717 4.556919 17 6 0 0.084620 8.353346 4.103971 18 6 0 0.277531 9.784780 4.203531 19 6 0 1.553409 10.216483 4.185632 20 6 0 2.587011 9.398804 4.376358 21 6 0 3.030349 7.621055 6.288092 22 6 0 2.280747 6.932596 7.358752 23 6 0 1.075185 5.487423 8.887488 24 6 0 1.326181 6.745622 9.353968 25 6 0 0.940861 7.293136 10.667805 26 6 0 0.253360 6.519231 11.609345 27 6 0 -0.101851 7.047241 12.837604 28 6 0 0.228712 8.370372 13.146673 29 6 0 0.915507 9.153472 12.215201 30 6 0 1.265669 8.614949 10.988949 31 6 0 -0.136870 8.921820 14.418770 32 1 0 4.443841 5.496620 0.488048 33 1 0 5.924455 8.890479 2.396117 34 1 0 0.834949 6.468732 4.676338 35 1 0 -0.580588 10.403731 4.459123 36 1 0 3.635169 8.426714 6.690381 37 1 0 0.561164 4.674031 9.376903 38 1 0 -0.009964 5.491700 11.387309 39 1 0 -0.634241 6.439771 13.560124 40 1 0 1.171493 10.178988 12.455104 41 1 0 1.797517 9.215121 10.261745 42 1 0 5.269814 8.266264 4.808494 43 1 0 5.592499 6.534135 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234606 0.000000 3 F 5.958506 5.286290 0.000000 4 O 2.845359 4.930352 4.201404 0.000000 5 H 3.743407 5.140107 4.309630 0.981466 0.000000 6 N 7.595543 7.061976 4.055022 4.795458 4.072861 7 N 5.583916 6.078096 4.038553 2.739024 1.908997 8 N 5.634134 6.216725 2.974378 2.937736 2.483905 9 N 2.562965 5.665151 5.345211 4.203081 5.167634 10 N 9.353297 11.791008 12.279739 11.748224 12.726180 11 C 6.835331 6.596810 4.508038 4.001007 3.130696 12 C 6.901051 6.806185 3.008504 4.230456 3.725767 13 C 4.673590 6.143679 2.759344 2.414721 2.476151 14 C 3.357545 4.912391 2.961621 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960478 16 C 3.612101 2.337290 3.600069 2.810498 3.196755 17 C 4.727875 1.344100 3.985870 4.130514 4.408107 18 C 5.654174 2.403189 3.559650 5.047414 5.352894 19 C 5.840719 3.578564 2.340826 4.853872 5.128386 20 C 5.127898 4.059018 1.353881 3.791733 4.068726 21 C 2.869856 4.871154 3.251104 2.401358 3.216102 22 C 1.743991 5.043021 4.676840 2.908479 3.875471 23 C 1.715246 6.067834 7.070927 4.513710 5.440525 24 C 2.543586 6.207119 6.667886 4.945361 5.920057 25 C 3.989726 7.227459 7.717022 6.399722 7.376926 26 C 4.706890 8.078088 9.050446 7.371824 8.335448 27 C 6.080716 9.165287 10.091704 8.702265 9.672437 28 C 6.768578 9.488059 9.982059 9.169494 10.147715 29 C 6.299528 8.782405 8.796597 8.416844 9.385620 30 C 4.984011 7.642019 7.586362 7.033258 8.001467 31 C 8.198322 10.746076 11.237613 10.595655 11.573777 32 H 7.349765 6.895419 5.482549 4.583093 3.631660 33 H 7.407201 7.256980 2.729027 4.921765 4.570601 34 H 3.018227 2.587543 4.477515 2.442040 2.841391 35 H 6.293298 2.667599 4.490993 6.025424 6.378047 36 H 3.734813 5.615809 3.049895 3.327898 4.061973 37 H 2.445126 6.680508 8.106834 5.281978 6.153437 38 H 4.432863 8.064051 9.387681 7.233586 8.164927 39 H 6.777194 9.909884 11.104490 9.497173 10.454783 40 H 7.123241 9.273856 8.937762 9.029044 9.979990 41 H 4.917423 7.245331 6.664607 6.578780 7.519675 42 H 5.271268 6.495193 2.225568 3.351894 3.511740 43 H 4.669695 6.972018 3.800554 2.603248 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149759 0.000000 10 N 15.703770 14.236837 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320801 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483904 2.892179 2.443018 3.775252 11.368149 15 C 4.971078 3.803244 3.318038 3.608690 10.979040 16 C 5.595713 4.301718 4.237494 4.032432 11.141357 17 C 6.188693 5.257717 5.168533 4.840251 11.398690 18 C 6.461160 5.924866 5.537846 5.119902 11.272370 19 C 5.709984 5.415875 4.763862 5.067898 11.465360 20 C 4.812843 4.326413 3.558925 4.528927 11.473734 21 C 5.797500 4.356955 3.771496 2.408887 9.944689 22 C 7.093210 5.403194 5.045437 1.298976 8.870312 23 C 9.187373 7.245966 7.168665 2.302879 7.767257 24 C 9.312579 7.570016 7.251467 1.377567 6.860779 25 C 10.644333 8.983057 8.578332 2.458342 5.386331 26 C 11.819913 10.043775 9.750489 3.742930 4.826511 27 C 13.055270 11.343753 10.981966 4.878183 3.505835 28 C 13.237171 11.694032 11.181562 5.072068 2.591268 29 C 12.207186 10.805682 10.183608 4.219299 3.506762 30 C 10.879733 9.433895 8.845305 2.835123 4.828024 31 C 14.596668 13.098710 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129287 7.348259 14.523178 34 H 5.900860 4.283893 4.497031 4.116739 11.224228 35 H 7.498425 7.007427 6.620407 5.564392 11.036509 36 H 6.053455 4.900910 4.048601 2.563373 9.699528 37 H 10.039789 8.015499 8.055066 3.345831 7.735469 38 H 11.858809 9.958863 9.807667 4.102790 5.627076 39 H 13.963052 12.181276 11.888678 5.843227 3.487546 40 H 12.527345 11.279537 10.552017 4.847999 3.489235 41 H 10.105104 8.806825 8.111053 2.455908 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119046 43 H 4.151258 2.777278 2.083055 5.069456 12.363621 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612256 1.516181 0.000000 15 C 4.728997 4.147448 2.693469 1.564602 0.000000 16 C 5.128744 5.061702 3.899323 2.590035 1.480202 17 C 5.859855 5.751939 4.987317 3.820590 2.451459 18 C 6.429695 5.890159 5.302981 4.367072 2.817369 19 C 5.896785 4.974751 4.499926 3.878084 2.432918 20 C 4.954908 3.927219 3.173986 2.670632 1.470328 21 C 5.504807 4.803841 2.594546 1.468690 1.579009 22 C 6.625061 6.179172 3.870356 2.617946 2.687741 23 C 8.502063 8.398434 6.064360 4.790260 4.901978 24 C 8.810226 8.384719 6.022283 4.833921 4.744000 25 C 10.213155 9.657221 7.297462 6.185318 5.977504 26 C 11.293662 10.883731 8.494779 7.339731 7.187782 27 C 12.586671 12.074060 9.691816 8.585296 8.361787 28 C 12.905840 12.177935 9.853838 8.844153 8.514007 29 C 11.980777 11.102965 8.849892 7.920185 7.527303 30 C 10.616613 9.799974 7.524119 6.552370 6.201293 31 C 14.302705 13.513423 11.209893 10.236610 9.869969 32 H 1.080558 3.136397 4.464448 4.894000 5.510621 33 H 3.150224 1.079875 2.880670 4.053926 4.431096 34 H 5.197123 5.480925 4.174464 2.767138 2.219658 35 H 7.490157 6.939144 6.342648 5.371267 3.809836 36 H 5.979201 4.909074 2.751989 2.176830 2.208761 37 H 9.266450 9.315649 7.002667 5.729707 5.880973 38 H 11.218088 11.004241 8.614106 7.404880 7.356871 39 H 13.434296 13.015125 10.615800 9.482714 9.295017 40 H 12.411969 11.377158 9.218705 8.392537 7.928388 41 H 9.945470 8.984399 6.793456 5.917831 5.503883 42 H 4.148003 2.668053 1.085291 2.174097 2.902361 43 H 3.892270 3.181472 1.092836 2.117619 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739513 4.074936 3.652114 2.647955 22 C 3.120761 4.175537 4.701409 4.624027 3.882094 23 C 4.785557 5.663636 6.406479 6.685817 6.159124 24 C 4.868162 5.629273 6.071503 6.229784 5.779763 25 C 6.116038 6.703813 6.959535 7.137208 6.835638 26 C 7.166904 7.728072 8.093854 8.394720 8.127359 27 C 8.372610 8.832725 9.065609 9.361656 9.184362 28 C 8.669422 9.043866 9.054431 9.244631 9.139894 29 C 7.830764 8.192840 8.061787 8.124708 8.018825 30 C 6.527842 6.990439 6.956063 6.995201 6.788721 31 C 10.029746 10.332826 10.259996 10.452287 10.416193 32 H 5.678994 6.343390 7.039266 6.656112 5.813245 33 H 5.513167 6.108106 5.996188 4.905782 3.913858 34 H 1.081342 2.107693 3.395650 3.847417 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478787 4.393324 4.393460 3.716284 2.719981 37 H 5.619808 6.447346 7.277635 7.658500 7.171679 38 H 7.203176 7.825917 8.373760 8.753963 8.435827 39 H 9.221482 9.674573 9.978289 10.340719 10.172212 40 H 8.333611 8.617173 8.309212 8.278371 8.238841 41 H 5.998309 6.449407 6.271907 6.162910 5.940944 42 H 4.301859 5.233562 5.253071 4.242991 2.943946 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953694 3.762054 2.419902 30 C 5.118591 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344902 9.049780 9.480735 10.914476 33 H 5.013457 6.460469 8.788294 8.611401 9.788183 34 H 2.957259 3.082345 4.330643 4.711496 6.048846 35 H 4.911953 5.351996 6.820710 6.401331 7.109032 36 H 1.084771 2.124515 4.474396 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455428 3.724352 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477273 6.206925 7.349717 43 H 3.055404 4.069637 6.033444 6.079957 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647951 12.780759 11.405861 33 H 11.075546 12.195842 12.177293 11.026021 9.778393 34 H 6.957542 8.235201 8.702318 8.003048 6.681379 35 H 8.179883 9.038482 8.958964 7.997386 7.017623 36 H 6.266684 7.325068 7.300057 6.200675 4.911990 37 H 2.912611 4.248314 5.290050 5.314780 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629514 9.736910 9.744167 8.637501 7.372434 43 H 8.475222 9.679312 9.902803 8.966631 7.654540 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093417 5.613455 6.080078 0.000000 35 H 10.079063 8.068089 6.990102 4.187498 0.000000 36 H 8.614024 6.907122 4.888416 3.966270 5.163305 37 H 6.629584 9.734659 9.760876 5.038970 7.636597 38 H 4.579474 11.774137 11.296485 6.834150 8.511957 39 H 2.673054 14.055448 13.177918 9.004500 9.926937 40 H 2.673625 13.260590 11.199738 8.624874 8.188773 41 H 4.594424 10.786818 8.888482 6.298092 6.382680 42 H 11.046239 5.198020 2.576385 4.787130 6.238432 43 H 11.257247 4.795942 3.547662 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630417 2.244215 0.000000 39 H 8.328816 4.695335 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880038 10.713775 8.883996 43 H 3.190406 6.906011 8.539522 10.563595 9.380932 41 42 43 41 H 0.000000 42 H 6.534151 0.000000 43 H 6.999181 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137249259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000030 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2480 2406. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001020 0.000000235 -0.000000496 2 9 0.000000609 0.000002022 -0.000000472 3 9 0.000001392 -0.000000230 0.000000610 4 8 -0.000000678 -0.000000109 -0.000000015 5 1 -0.000000454 -0.000000024 -0.000000313 6 7 0.000000720 -0.000000438 0.000000640 7 7 -0.000000104 -0.000000403 0.000000131 8 7 0.000000315 -0.000000616 0.000000277 9 7 -0.000000220 -0.000000205 -0.000000033 10 7 -0.000000512 -0.000000200 0.000000121 11 6 0.000000311 -0.000000045 0.000000025 12 6 0.000000908 -0.000000545 0.000000450 13 6 0.000000360 -0.000000858 0.000000360 14 6 0.000000200 -0.000000289 0.000000046 15 6 0.000000304 0.000000197 0.000000159 16 6 0.000000402 0.000000767 -0.000000146 17 6 0.000000709 0.000001434 -0.000000101 18 6 0.000001256 0.000001210 0.000000050 19 6 0.000001648 0.000000652 0.000000382 20 6 0.000001235 0.000000336 0.000000311 21 6 -0.000000037 -0.000000249 0.000000147 22 6 -0.000000349 -0.000000134 -0.000000086 23 6 -0.000001274 0.000000059 -0.000000381 24 6 -0.000000732 -0.000000067 -0.000000372 25 6 -0.000000733 -0.000000171 -0.000000236 26 6 -0.000001223 0.000000004 -0.000000299 27 6 -0.000001089 -0.000000182 -0.000000597 28 6 -0.000000526 -0.000000124 -0.000000198 29 6 -0.000000060 -0.000000422 -0.000000059 30 6 -0.000000115 -0.000000046 0.000000127 31 6 -0.000000521 -0.000000361 -0.000000252 32 1 0.000000017 0.000000081 -0.000000000 33 1 0.000001240 -0.000000928 0.000000725 34 1 -0.000000153 0.000001031 -0.000000350 35 1 0.000001556 0.000001659 0.000000052 36 1 0.000000413 -0.000000605 0.000000324 37 1 -0.000001625 0.000000304 -0.000000735 38 1 -0.000001585 0.000000225 -0.000000671 39 1 -0.000001503 0.000000088 -0.000000599 40 1 0.000000340 -0.000000470 0.000000294 41 1 0.000000207 -0.000000427 0.000000265 42 1 0.000000627 -0.000001013 0.000000568 43 1 -0.000000255 -0.000001141 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000046 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.55D-11 DEPred=-1.19D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00256 0.00392 0.00425 0.00870 Eigenvalues --- 0.01232 0.01420 0.01565 0.01661 0.01827 Eigenvalues --- 0.01887 0.01970 0.02005 0.02043 0.02121 Eigenvalues --- 0.02132 0.02150 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02490 0.02559 0.02596 0.02628 0.02827 Eigenvalues --- 0.03130 0.03837 0.04790 0.05328 0.05684 Eigenvalues --- 0.05732 0.05942 0.06643 0.06819 0.07604 Eigenvalues --- 0.08058 0.08533 0.09232 0.10352 0.12498 Eigenvalues --- 0.13171 0.14684 0.15589 0.15833 0.15903 Eigenvalues --- 0.15966 0.15999 0.16001 0.16020 0.16102 Eigenvalues --- 0.16528 0.17516 0.19466 0.20483 0.21256 Eigenvalues --- 0.22025 0.22601 0.22886 0.22973 0.23971 Eigenvalues --- 0.24095 0.24303 0.24406 0.24711 0.24994 Eigenvalues --- 0.25423 0.25853 0.26254 0.27602 0.28845 Eigenvalues --- 0.29414 0.29856 0.31057 0.31924 0.32513 Eigenvalues --- 0.33199 0.34305 0.34432 0.34969 0.35165 Eigenvalues --- 0.35287 0.35343 0.35391 0.35446 0.35475 Eigenvalues --- 0.35540 0.35637 0.35784 0.35818 0.36002 Eigenvalues --- 0.36089 0.36290 0.36963 0.40743 0.42492 Eigenvalues --- 0.42765 0.43863 0.45162 0.46086 0.46724 Eigenvalues --- 0.46940 0.47870 0.48441 0.49559 0.50595 Eigenvalues --- 0.51594 0.51809 0.52111 0.53061 0.54011 Eigenvalues --- 0.55056 0.56829 0.57590 0.59262 0.60854 Eigenvalues --- 0.65118 0.68276 1.33071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.51028248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.80263861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 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2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81197 0.00000 0.00000 -0.00000 -0.00000 -0.81198 D6 1.73867 0.00000 0.00000 -0.00000 -0.00000 1.73867 D7 2.95992 -0.00000 0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D20 -0.87345 0.00000 0.00000 0.00000 0.00000 -0.87345 D21 -3.02865 0.00000 0.00000 0.00000 0.00000 -3.02865 D22 1.18403 -0.00000 0.00000 0.00000 0.00000 1.18403 D23 2.24967 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-2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 -0.00000 -0.00000 -0.10104 D76 3.01426 -0.00000 0.00000 -0.00000 -0.00000 3.01426 D77 1.23577 -0.00000 0.00000 0.00000 0.00000 1.23577 D78 -1.93212 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0.00000 -0.00000 -0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.508082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714839 5.283726 7.309066 2 9 0 -1.130379 7.886289 3.768933 3 9 0 3.826249 9.716513 3.933254 4 8 0 3.137655 5.680850 4.877206 5 1 0 3.380830 5.430048 3.960015 6 7 0 5.335953 7.391615 0.973722 7 7 0 4.510258 5.992804 2.527547 8 7 0 5.002903 7.110396 3.114383 9 7 0 2.012576 7.549085 8.470225 10 7 0 -0.431811 9.366589 15.445791 11 6 0 4.730245 6.212088 1.245471 12 6 0 5.485296 7.930084 2.170493 13 6 0 4.930812 7.266230 4.557772 14 6 0 3.525326 6.992677 5.056352 15 6 0 2.377719 8.046679 4.914705 16 6 0 1.040000 7.523715 4.556919 17 6 0 0.084620 8.353340 4.103962 18 6 0 0.277530 9.784775 4.203514 19 6 0 1.553407 10.216479 4.185619 20 6 0 2.587009 9.398803 4.376354 21 6 0 3.030347 7.621058 6.288092 22 6 0 2.280746 6.932599 7.358754 23 6 0 1.075188 5.487424 8.887490 24 6 0 1.326182 6.745624 9.353969 25 6 0 0.940860 7.293137 10.667806 26 6 0 0.253351 6.519234 11.609342 27 6 0 -0.101859 7.047243 12.837602 28 6 0 0.228714 8.370370 13.146676 29 6 0 0.915517 9.153468 12.215208 30 6 0 1.265678 8.614946 10.988956 31 6 0 -0.136867 8.921816 14.418775 32 1 0 4.443835 5.496624 0.488049 33 1 0 5.924457 8.890480 2.396118 34 1 0 0.834948 6.468730 4.676344 35 1 0 -0.580592 10.403726 4.459097 36 1 0 3.635166 8.426718 6.690380 37 1 0 0.561170 4.674031 9.376906 38 1 0 -0.009981 5.491706 11.387301 39 1 0 -0.634255 6.439775 13.560119 40 1 0 1.171510 10.178981 12.455116 41 1 0 1.797533 9.215117 10.261755 42 1 0 5.269815 8.266265 4.808496 43 1 0 5.592499 6.534136 5.027345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140101 4.309629 0.981466 0.000000 6 N 7.595541 7.061965 4.055020 4.795458 4.072861 7 N 5.583913 6.078085 4.038550 2.739024 1.908996 8 N 5.634133 6.216719 2.974376 2.937736 2.483905 9 N 2.562965 5.665158 5.345209 4.203081 5.167633 10 N 9.353297 11.791026 12.279741 11.748223 12.726179 11 C 6.835329 6.596796 4.508035 4.001007 3.130696 12 C 6.901050 6.806179 3.008503 4.230456 3.725768 13 C 4.673588 6.143677 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960477 16 C 3.612101 2.337290 3.600071 2.810497 3.196752 17 C 4.727879 1.344100 3.985871 4.130512 4.408101 18 C 5.654180 2.403188 3.559650 5.047413 5.352888 19 C 5.840723 3.578564 2.340825 4.853871 5.128381 20 C 5.127898 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908479 3.875471 23 C 1.715246 6.067842 7.070926 4.513708 5.440523 24 C 2.543586 6.207128 6.667884 4.945360 5.920056 25 C 3.989726 7.227470 7.717021 6.399721 7.376925 26 C 4.706889 8.078092 9.050443 7.371822 8.335446 27 C 6.080715 9.165294 10.091702 8.702264 9.672435 28 C 6.768577 9.488074 9.982060 9.169493 10.147713 29 C 6.299528 8.782426 8.796599 8.416843 9.385619 30 C 4.984011 7.642039 7.586363 7.033257 8.001466 31 C 8.198321 10.746093 11.237614 10.595654 11.573776 32 H 7.349763 6.895401 5.482546 4.583093 3.631660 33 H 7.407200 7.256978 2.729028 4.921766 4.570602 34 H 3.018223 2.587543 4.477517 2.442040 2.841391 35 H 6.293309 2.667598 4.490994 6.025424 6.378042 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680517 8.106832 5.281976 6.153435 38 H 4.432862 8.064048 9.387677 7.233584 8.164924 39 H 6.777194 9.909887 11.104487 9.497171 10.454781 40 H 7.123241 9.273883 8.937765 9.029043 9.979990 41 H 4.917423 7.245357 6.664609 6.578780 7.519675 42 H 5.271266 6.495195 2.225567 3.351894 3.511740 43 H 4.669692 6.972016 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149760 0.000000 10 N 15.703770 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889110 12.317393 14 C 4.483903 2.892178 2.443018 3.775252 11.368149 15 C 4.971077 3.803242 3.318038 3.608691 10.979043 16 C 5.595709 4.301713 4.237493 4.032433 11.141362 17 C 6.188684 5.257707 5.168528 4.840258 11.398704 18 C 6.461146 5.924854 5.537840 5.119914 11.272392 19 C 5.709973 5.415866 4.763856 5.067907 11.465378 20 C 4.812837 4.326408 3.558922 4.528930 11.473741 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570014 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819911 10.043774 9.750489 3.742930 4.826511 27 C 13.055269 11.343752 10.981966 4.878183 3.505835 28 C 13.237170 11.694031 11.181562 5.072068 2.591268 29 C 12.207186 10.805681 10.183608 4.219299 3.506762 30 C 10.879733 9.433895 8.845305 2.835123 4.828024 31 C 14.596668 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348260 14.523181 34 H 5.900861 4.283893 4.497033 4.116735 11.224226 35 H 7.498410 7.007416 6.620400 5.564409 11.036541 36 H 6.053453 4.900909 4.048601 2.563373 9.699529 37 H 10.039787 8.015497 8.055064 3.345832 7.735468 38 H 11.858807 9.958861 9.807667 4.102790 5.627077 39 H 13.963050 12.181274 11.888678 5.843227 3.487547 40 H 12.527346 11.279536 10.552017 4.848000 3.489234 41 H 10.105105 8.806825 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119047 43 H 4.151259 2.777278 2.083056 5.069456 12.363620 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128739 5.061701 3.899323 2.590035 1.480202 17 C 5.859843 5.751934 4.987316 3.820590 2.451459 18 C 6.429680 5.890151 5.302980 4.367072 2.817369 19 C 5.896772 4.974744 4.499925 3.878084 2.432919 20 C 4.954901 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687741 23 C 8.502061 8.398433 6.064358 4.790259 4.901978 24 C 8.810224 8.384718 6.022283 4.833920 4.744000 25 C 10.213154 9.657221 7.297462 6.185318 5.977504 26 C 11.293660 10.883732 8.494780 7.339731 7.187781 27 C 12.586669 12.074060 9.691817 8.585296 8.361787 28 C 12.905838 12.177935 9.853838 8.844153 8.514009 29 C 11.980777 11.102965 8.849892 7.920185 7.527308 30 C 10.616612 9.799974 7.524119 6.552370 6.201297 31 C 14.302704 13.513424 11.209893 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197123 5.480928 4.174465 2.767139 2.219658 35 H 7.490141 6.939136 6.342649 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880973 38 H 11.218085 11.004240 8.614107 7.404879 7.356868 39 H 13.434294 13.015126 10.615802 9.482714 9.295015 40 H 12.411969 11.377159 9.218704 8.392537 7.928395 41 H 9.945470 8.984399 6.793454 5.917832 5.503890 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120761 4.175541 4.701417 4.624033 3.882095 23 C 4.785558 5.663643 6.406490 6.685825 6.159126 24 C 4.868164 5.629281 6.071515 6.229793 5.779766 25 C 6.116040 6.703822 6.959550 7.137219 6.835642 26 C 7.166902 7.728076 8.093864 8.394727 8.127361 27 C 8.372609 8.832731 9.065622 9.361666 9.184365 28 C 8.669426 9.043879 9.054451 9.244647 9.139900 29 C 7.830772 8.192858 8.061813 8.124728 8.018834 30 C 6.527850 6.990456 6.956088 6.995219 6.788729 31 C 10.029751 10.332840 10.260018 10.452304 10.416200 32 H 5.678987 6.343375 7.039248 6.656097 5.813236 33 H 5.513169 6.108104 5.996185 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393466 3.716288 2.719981 37 H 5.619810 6.447353 7.277647 7.658508 7.171682 38 H 7.203169 7.825915 8.373763 8.753965 8.435825 39 H 9.221479 9.674576 9.978298 10.340726 10.172213 40 H 8.333622 8.617196 8.309244 8.278396 8.238853 41 H 5.998321 6.449430 6.271938 6.162935 5.940956 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480733 10.914474 33 H 5.013458 6.460470 8.788294 8.611401 9.788185 34 H 2.957257 3.082342 4.330639 4.711492 6.048842 35 H 4.911960 5.352008 6.820726 6.401349 7.109054 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206926 7.349718 43 H 3.055406 4.069637 6.033442 6.079956 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250631 13.647949 12.780758 11.405860 33 H 11.075547 12.195844 12.177295 11.026022 9.778394 34 H 6.957534 8.235195 8.702315 8.003049 6.681381 35 H 8.179899 9.038502 8.958993 7.997422 7.017657 36 H 6.266686 7.325070 7.300058 6.200675 4.911991 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629516 9.736912 9.744167 8.637501 7.372434 43 H 8.475223 9.679313 9.902802 8.966629 7.654538 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093414 5.613453 6.080082 0.000000 35 H 10.079094 8.068069 6.990097 4.187498 0.000000 36 H 8.614025 6.907120 4.888417 3.966267 5.163313 37 H 6.629583 9.734656 9.760876 5.038967 7.636615 38 H 4.579474 11.774133 11.296486 6.834138 8.511966 39 H 2.673054 14.055445 13.177920 9.004491 9.926953 40 H 2.673625 13.260590 11.199740 8.624879 8.188815 41 H 4.594424 10.786818 8.888484 6.298098 6.382720 42 H 11.046240 5.198020 2.576386 4.787132 6.238436 43 H 11.257246 4.795943 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880040 10.713777 8.883996 43 H 3.190409 6.906008 8.539525 10.563598 9.380928 41 42 43 41 H 0.000000 42 H 6.534149 0.000000 43 H 6.999177 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136949094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2259 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1156 225. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001100 0.000000120 -0.000000431 2 9 0.000000607 0.000001967 -0.000000405 3 9 0.000001356 -0.000000235 0.000000600 4 8 -0.000000531 -0.000000043 -0.000000191 5 1 -0.000000512 -0.000000049 -0.000000164 6 7 0.000000807 -0.000000387 0.000000362 7 7 -0.000000036 -0.000000245 0.000000059 8 7 0.000000370 -0.000000600 0.000000349 9 7 -0.000000256 -0.000000209 -0.000000009 10 7 -0.000000455 -0.000000355 -0.000000203 11 6 0.000000209 -0.000000227 0.000000173 12 6 0.000000817 -0.000000668 0.000000616 13 6 0.000000131 -0.000000820 0.000000361 14 6 -0.000000004 -0.000000220 0.000000072 15 6 0.000000570 0.000000189 0.000000091 16 6 0.000000305 0.000000928 -0.000000210 17 6 0.000000724 0.000001444 -0.000000246 18 6 0.000001346 0.000001263 0.000000131 19 6 0.000001500 0.000000766 0.000000366 20 6 0.000001197 0.000000229 0.000000384 21 6 0.000000126 -0.000000307 0.000000129 22 6 -0.000000310 -0.000000110 -0.000000123 23 6 -0.000001223 0.000000157 -0.000000538 24 6 -0.000000713 -0.000000044 -0.000000216 25 6 -0.000000666 -0.000000086 -0.000000221 26 6 -0.000001115 0.000000054 -0.000000516 27 6 -0.000001114 -0.000000044 -0.000000398 28 6 -0.000000572 -0.000000253 -0.000000207 29 6 -0.000000083 -0.000000290 0.000000049 30 6 -0.000000181 -0.000000372 -0.000000003 31 6 -0.000000578 -0.000000156 0.000000114 32 1 0.000000041 0.000000090 -0.000000021 33 1 0.000001236 -0.000000872 0.000000780 34 1 -0.000000159 0.000000919 -0.000000399 35 1 0.000001632 0.000001597 0.000000096 36 1 0.000000405 -0.000000612 0.000000358 37 1 -0.000001659 0.000000279 -0.000000731 38 1 -0.000001562 0.000000181 -0.000000661 39 1 -0.000001462 0.000000097 -0.000000584 40 1 0.000000285 -0.000000485 0.000000290 41 1 0.000000193 -0.000000387 0.000000207 42 1 0.000000606 -0.000001013 0.000000572 43 1 -0.000000172 -0.000001192 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000035 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 125 139 DE= 5.46D-12 DEPred=-2.51D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00255 0.00387 0.00433 0.00867 Eigenvalues --- 0.01232 0.01419 0.01566 0.01662 0.01827 Eigenvalues --- 0.01886 0.01968 0.02005 0.02042 0.02121 Eigenvalues --- 0.02132 0.02150 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02488 0.02558 0.02595 0.02625 0.02830 Eigenvalues --- 0.03100 0.03836 0.04726 0.05338 0.05683 Eigenvalues --- 0.05734 0.05942 0.06641 0.06818 0.07603 Eigenvalues --- 0.08061 0.08528 0.09233 0.10339 0.12494 Eigenvalues --- 0.13156 0.14635 0.15583 0.15830 0.15900 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16101 Eigenvalues --- 0.16512 0.17516 0.19451 0.20480 0.21256 Eigenvalues --- 0.22023 0.22586 0.22886 0.22964 0.23973 Eigenvalues --- 0.24096 0.24303 0.24403 0.24709 0.24994 Eigenvalues --- 0.25423 0.25853 0.26252 0.27522 0.28822 Eigenvalues --- 0.29356 0.29854 0.31003 0.31921 0.32487 Eigenvalues --- 0.33199 0.34303 0.34426 0.34969 0.35164 Eigenvalues --- 0.35282 0.35333 0.35392 0.35439 0.35475 Eigenvalues --- 0.35539 0.35636 0.35782 0.35815 0.35997 Eigenvalues --- 0.36066 0.36283 0.36962 0.40681 0.42482 Eigenvalues --- 0.42765 0.43857 0.45122 0.46079 0.46647 Eigenvalues --- 0.46929 0.47871 0.48442 0.49558 0.50488 Eigenvalues --- 0.51587 0.51796 0.51927 0.53049 0.54005 Eigenvalues --- 0.54918 0.56748 0.57531 0.59185 0.60848 Eigenvalues --- 0.65095 0.68274 1.33043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.34584710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.12223029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 -0.00000 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-2.56441 D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88825 D51 2.30848 -0.00000 0.00000 -0.00001 -0.00001 2.30847 D52 -0.81889 -0.00000 0.00000 -0.00001 -0.00001 -0.81890 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04940 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50199 0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00000 0.00000 -0.10104 D76 3.01426 0.00000 0.00000 0.00000 0.00000 3.01426 D77 1.23577 0.00000 0.00000 0.00000 0.00000 1.23577 D78 -1.93212 0.00000 0.00000 0.00000 0.00000 -1.93212 D79 -2.69642 0.00000 0.00000 0.00000 0.00000 -2.69642 D80 0.41888 0.00000 0.00000 0.00000 0.00000 0.41888 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D84 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13154 0.00000 0.00000 0.00005 0.00005 -3.13149 D86 0.01007 0.00000 0.00000 0.00005 0.00005 0.01012 D87 0.01001 0.00000 0.00000 0.00005 0.00005 0.01006 D88 -3.13156 0.00000 0.00000 0.00005 0.00005 -3.13151 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00001 0.00001 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.748975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714829 5.283724 7.309060 2 9 0 -1.130382 7.886322 3.768953 3 9 0 3.826258 9.716510 3.933251 4 8 0 3.137647 5.680848 4.877198 5 1 0 3.380822 5.430045 3.960007 6 7 0 5.335960 7.391606 0.973720 7 7 0 4.510257 5.992797 2.527543 8 7 0 5.002904 7.110387 3.114380 9 7 0 2.012579 7.549079 8.470223 10 7 0 -0.431823 9.366595 15.445781 11 6 0 4.730247 6.212081 1.245467 12 6 0 5.485301 7.930074 2.170492 13 6 0 4.930811 7.266220 4.557769 14 6 0 3.525324 6.992672 5.056348 15 6 0 2.377725 8.046680 4.914706 16 6 0 1.040000 7.523727 4.556921 17 6 0 0.084623 8.353362 4.103979 18 6 0 0.277541 9.784795 4.203544 19 6 0 1.553422 10.216491 4.185642 20 6 0 2.587020 9.398806 4.376362 21 6 0 3.030351 7.621051 6.288092 22 6 0 2.280746 6.932594 7.358751 23 6 0 1.075179 5.487423 8.887484 24 6 0 1.326180 6.745620 9.353966 25 6 0 0.940859 7.293135 10.667803 26 6 0 0.253393 6.519218 11.609359 27 6 0 -0.101820 7.047229 12.837617 28 6 0 0.228708 8.370372 13.146670 29 6 0 0.915470 9.153483 12.215183 30 6 0 1.265634 8.614959 10.988932 31 6 0 -0.136876 8.921821 14.418766 32 1 0 4.443837 5.496618 0.488045 33 1 0 5.924465 8.890468 2.396119 34 1 0 0.834944 6.468742 4.676335 35 1 0 -0.580574 10.403749 4.459141 36 1 0 3.635174 8.426706 6.690382 37 1 0 0.561152 4.674033 9.376897 38 1 0 -0.009901 5.491676 11.387336 39 1 0 -0.634183 6.439749 13.560149 40 1 0 1.171428 10.179009 12.455074 41 1 0 1.797456 9.215141 10.261717 42 1 0 5.269817 8.266254 4.808494 43 1 0 5.592496 6.534123 5.027342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234606 0.000000 3 F 5.958508 5.286289 0.000000 4 O 2.845360 4.930354 4.201404 0.000000 5 H 3.743408 5.140112 4.309630 0.981466 0.000000 6 N 7.595544 7.061986 4.055023 4.795458 4.072861 7 N 5.583916 6.078103 4.038553 2.739024 1.908996 8 N 5.634135 6.216730 2.974378 2.937736 2.483905 9 N 2.562965 5.665145 5.345213 4.203082 5.167634 10 N 9.353298 11.790992 12.279741 11.748225 12.726181 11 C 6.835332 6.596820 4.508038 4.001007 3.130696 12 C 6.901052 6.806192 3.008505 4.230456 3.725767 13 C 4.673589 6.143681 2.759345 2.414721 2.476151 14 C 3.357545 4.912391 2.961621 1.379591 1.914327 15 C 3.715682 3.693951 2.418643 2.485166 2.960478 16 C 3.612102 2.337290 3.600069 2.810499 3.196757 17 C 4.727875 1.344100 3.985869 4.130516 4.408110 18 C 5.654173 2.403189 3.559650 5.047415 5.352897 19 C 5.840718 3.578564 2.340826 4.853873 5.128388 20 C 5.127898 4.059018 1.353881 3.791734 4.068727 21 C 2.869856 4.871152 3.251106 2.401359 3.216102 22 C 1.743991 5.043018 4.676842 2.908480 3.875472 23 C 1.715246 6.067831 7.070929 4.513711 5.440525 24 C 2.543586 6.207114 6.667888 4.945362 5.920058 25 C 3.989726 7.227450 7.717024 6.399723 7.376927 26 C 4.706889 8.078104 9.050451 7.371823 8.335448 27 C 6.080716 9.165298 10.091709 8.702265 9.672437 28 C 6.768578 9.488045 9.982061 9.169495 10.147715 29 C 6.299528 8.782369 8.796595 8.416845 9.385621 30 C 4.984011 7.641983 7.586359 7.033259 8.001468 31 C 8.198322 10.746061 11.237615 10.595656 11.573778 32 H 7.349766 6.895431 5.482549 4.583093 3.631660 33 H 7.407201 7.256985 2.729028 4.921765 4.570601 34 H 3.018229 2.587543 4.477514 2.442041 2.841392 35 H 6.293296 2.667599 4.490993 6.025424 6.378050 36 H 3.734813 5.615807 3.049898 3.327899 4.061973 37 H 2.445126 6.680503 8.106835 5.281978 6.153438 38 H 4.432863 8.064091 9.387690 7.233584 8.164926 39 H 6.777194 9.909909 11.104497 9.497172 10.454783 40 H 7.123241 9.273804 8.937756 9.029046 9.979992 41 H 4.917423 7.245273 6.664599 6.578783 7.519677 42 H 5.271268 6.495193 2.225569 3.351894 3.511740 43 H 4.669694 6.972020 3.800555 2.603249 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201660 6.631430 6.149760 0.000000 10 N 15.703772 14.236838 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435247 12 C 1.320801 2.198008 1.339970 7.203581 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317395 14 C 4.483905 2.892179 2.443018 3.775252 11.368150 15 C 4.971081 3.803245 3.318039 3.608690 10.979038 16 C 5.595718 4.301721 4.237497 4.032430 11.141351 17 C 6.188702 5.257723 5.168538 4.840246 11.398677 18 C 6.461170 5.924872 5.537850 5.119895 11.272354 19 C 5.709993 5.415880 4.763865 5.067894 11.465350 20 C 4.812847 4.326416 3.558926 4.528926 11.473730 21 C 5.797502 4.356955 3.771496 2.408888 9.944689 22 C 7.093211 5.403195 5.045437 1.298976 8.870312 23 C 9.187374 7.245966 7.168665 2.302879 7.767257 24 C 9.312581 7.570016 7.251468 1.377567 6.860779 25 C 10.644334 8.983057 8.578333 2.458342 5.386331 26 C 11.819914 10.043774 9.750487 3.742929 4.826511 27 C 13.055271 11.343752 10.981964 4.878183 3.505835 28 C 13.237172 11.694032 11.181563 5.072068 2.591268 29 C 12.207188 10.805684 10.183612 4.219299 3.506762 30 C 10.879735 9.433898 8.845309 2.835123 4.828024 31 C 14.596670 13.098711 12.549413 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592950 16.201317 33 H 2.148521 3.227035 2.129287 7.348260 14.523181 34 H 5.900863 4.283895 4.497032 4.116739 11.224224 35 H 7.498436 7.007434 6.620411 5.564383 11.036488 36 H 6.053456 4.900910 4.048601 2.563373 9.699529 37 H 10.039790 8.015499 8.055066 3.345831 7.735469 38 H 11.858810 9.958860 9.807662 4.102789 5.627077 39 H 13.963052 12.181274 11.888674 5.843227 3.487547 40 H 12.527347 11.279540 10.552023 4.847999 3.489235 41 H 10.105106 8.806829 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151257 2.777278 2.083055 5.069455 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612257 1.516181 0.000000 15 C 4.728999 4.147449 2.693468 1.564602 0.000000 16 C 5.128749 5.061705 3.899323 2.590035 1.480202 17 C 5.859864 5.751945 4.987319 3.820590 2.451459 18 C 6.429705 5.890166 5.302981 4.367072 2.817368 19 C 5.896792 4.974757 4.499926 3.878084 2.432918 20 C 4.954912 3.927222 3.173986 2.670632 1.470328 21 C 5.504808 4.803842 2.594546 1.468690 1.579009 22 C 6.625062 6.179173 3.870356 2.617946 2.687741 23 C 8.502064 8.398435 6.064359 4.790260 4.901978 24 C 8.810227 8.384719 6.022283 4.833921 4.744000 25 C 10.213156 9.657222 7.297462 6.185318 5.977503 26 C 11.293663 10.883730 8.494773 7.339730 7.187789 27 C 12.586672 12.074059 9.691812 8.585296 8.361792 28 C 12.905841 12.177936 9.853839 8.844153 8.514005 29 C 11.980778 11.102968 8.849899 7.920187 7.527295 30 C 10.616614 9.799977 7.524126 6.552371 6.201283 31 C 14.302706 13.513425 11.209894 10.236611 9.869967 32 H 1.080558 3.136397 4.464448 4.894001 5.510623 33 H 3.150224 1.079875 2.880670 4.053927 4.431097 34 H 5.197126 5.480927 4.174465 2.767138 2.219658 35 H 7.490168 6.939152 6.342648 5.371266 3.809835 36 H 5.979202 4.909075 2.751989 2.176830 2.208761 37 H 9.266451 9.315649 7.002667 5.729708 5.880972 38 H 11.218088 11.004238 8.614095 7.404878 7.356884 39 H 13.434297 13.015124 10.615793 9.482713 9.295026 40 H 12.411970 11.377163 9.218716 8.392539 7.928375 41 H 9.945471 8.984404 6.793469 5.917834 5.503866 42 H 4.148003 2.668053 1.085291 2.174097 2.902360 43 H 3.892269 3.181471 1.092836 2.117619 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739511 4.074934 3.652112 2.647955 22 C 3.120760 4.175534 4.701405 4.624024 3.882093 23 C 4.785557 5.663633 6.406475 6.685815 6.159124 24 C 4.868161 5.629269 6.071496 6.229780 5.779762 25 C 6.116035 6.703806 6.959526 7.137202 6.835636 26 C 7.166915 7.728085 8.093866 8.394729 8.127366 27 C 8.372618 8.832734 9.065616 9.361662 9.184368 28 C 8.669417 9.043855 9.054417 9.244622 9.139891 29 C 7.830747 8.192810 8.061753 8.124684 8.018813 30 C 6.527823 6.990408 6.956028 6.995175 6.788708 31 C 10.029741 10.332814 10.259982 10.452277 10.416189 32 H 5.678999 6.343400 7.039277 6.656120 5.813249 33 H 5.513170 6.108111 5.996194 4.905787 3.913861 34 H 1.081342 2.107693 3.395650 3.847416 3.427102 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478787 4.393322 4.393457 3.716281 2.719980 37 H 5.619806 6.447342 7.277630 7.658496 7.171679 38 H 7.203200 7.825949 8.373790 8.753985 8.435841 39 H 9.221498 9.674593 9.978308 10.340733 10.172222 40 H 8.333584 8.617130 8.309162 8.278334 8.238822 41 H 5.998276 6.449357 6.271850 6.162868 5.940921 42 H 4.301859 5.233562 5.253070 4.242990 2.943945 43 H 4.682503 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703384 4.228931 32 H 6.336538 7.344903 9.049781 9.480736 10.914477 33 H 5.013458 6.460470 8.788294 8.611401 9.788185 34 H 2.957260 3.082346 4.330644 4.711497 6.048845 35 H 4.911949 5.351991 6.820704 6.401322 7.109020 36 H 1.084771 2.124515 4.474396 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725193 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038078 2.672947 2.143075 42 H 2.760562 4.149338 6.477272 6.206925 7.349717 43 H 3.055403 4.069636 6.033443 6.079956 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928502 13.250636 13.647952 12.780759 11.405861 33 H 11.075544 12.195841 12.177295 11.026025 9.778397 34 H 6.957554 8.235211 8.702315 8.003033 6.681364 35 H 8.179896 9.038489 8.958946 7.997343 7.017579 36 H 6.266681 7.325066 7.300058 6.200679 4.911995 37 H 2.912612 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629508 9.736906 9.744168 8.637509 7.372442 43 H 8.475211 9.679304 9.902804 8.966643 7.654553 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093413 5.613458 6.080079 0.000000 35 H 10.079043 8.068101 6.990108 4.187499 0.000000 36 H 8.614025 6.907123 4.888417 3.966270 5.163300 37 H 6.629584 9.734659 9.760877 5.038971 7.636590 38 H 4.579475 11.774140 11.296481 6.834175 8.511992 39 H 2.673054 14.055451 13.177915 9.004517 9.926959 40 H 2.673625 13.260590 11.199744 8.624852 8.188709 41 H 4.594425 10.786817 8.888489 6.298065 6.382609 42 H 11.046241 5.198020 2.576385 4.787130 6.238430 43 H 11.257249 4.795941 3.547661 4.770931 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630411 2.244216 0.000000 39 H 8.328812 4.695335 2.451467 0.000000 40 H 6.509399 6.336590 4.950424 4.296916 0.000000 41 H 4.093076 4.788842 4.289260 4.949275 2.476241 42 H 2.497860 7.479699 8.880027 10.713767 8.884008 43 H 3.190405 6.906012 8.539501 10.563581 9.380951 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999205 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137100278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000035 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1936 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2576 1358. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000987 0.000000290 -0.000000509 2 9 0.000000598 0.000002022 -0.000000472 3 9 0.000001359 -0.000000247 0.000000626 4 8 -0.000000675 -0.000000090 0.000000030 5 1 -0.000000459 -0.000000027 -0.000000338 6 7 0.000000658 -0.000000506 0.000000667 7 7 -0.000000092 -0.000000428 0.000000133 8 7 0.000000274 -0.000000638 0.000000384 9 7 -0.000000208 -0.000000202 -0.000000148 10 7 -0.000000541 -0.000000158 0.000000199 11 6 0.000000367 0.000000068 -0.000000059 12 6 0.000000935 -0.000000568 0.000000339 13 6 0.000000351 -0.000000859 0.000000410 14 6 0.000000202 -0.000000269 0.000000066 15 6 0.000000297 0.000000230 0.000000192 16 6 0.000000454 0.000000737 -0.000000131 17 6 0.000000696 0.000001453 -0.000000128 18 6 0.000001320 0.000001259 0.000000046 19 6 0.000001629 0.000000542 0.000000392 20 6 0.000001230 0.000000383 0.000000293 21 6 -0.000000039 -0.000000250 0.000000109 22 6 -0.000000336 -0.000000104 -0.000000069 23 6 -0.000001312 -0.000000007 -0.000000363 24 6 -0.000000713 -0.000000065 -0.000000358 25 6 -0.000000733 -0.000000182 -0.000000225 26 6 -0.000001246 0.000000004 -0.000000245 27 6 -0.000001071 -0.000000102 -0.000000588 28 6 -0.000000524 -0.000000091 -0.000000180 29 6 -0.000000108 -0.000000501 0.000000001 30 6 -0.000000112 0.000000019 0.000000164 31 6 -0.000000459 -0.000000464 -0.000000453 32 1 0.000000016 0.000000089 0.000000024 33 1 0.000001245 -0.000000906 0.000000729 34 1 -0.000000166 0.000001026 -0.000000341 35 1 0.000001547 0.000001658 0.000000048 36 1 0.000000400 -0.000000636 0.000000318 37 1 -0.000001635 0.000000291 -0.000000719 38 1 -0.000001590 0.000000213 -0.000000680 39 1 -0.000001503 0.000000089 -0.000000615 40 1 0.000000344 -0.000000477 0.000000285 41 1 0.000000214 -0.000000429 0.000000263 42 1 0.000000628 -0.000001023 0.000000558 43 1 -0.000000255 -0.000001143 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000059 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.73D-12 DEPred=-1.75D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00255 0.00387 0.00433 0.00867 Eigenvalues --- 0.01232 0.01419 0.01566 0.01662 0.01827 Eigenvalues --- 0.01886 0.01968 0.02005 0.02042 0.02121 Eigenvalues --- 0.02132 0.02150 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02488 0.02558 0.02595 0.02625 0.02830 Eigenvalues --- 0.03100 0.03836 0.04726 0.05338 0.05683 Eigenvalues --- 0.05734 0.05942 0.06641 0.06818 0.07603 Eigenvalues --- 0.08061 0.08528 0.09233 0.10339 0.12494 Eigenvalues --- 0.13156 0.14635 0.15583 0.15830 0.15900 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16101 Eigenvalues --- 0.16512 0.17516 0.19450 0.20480 0.21256 Eigenvalues --- 0.22023 0.22586 0.22886 0.22964 0.23973 Eigenvalues --- 0.24096 0.24303 0.24403 0.24709 0.24994 Eigenvalues --- 0.25423 0.25853 0.26252 0.27522 0.28822 Eigenvalues --- 0.29356 0.29854 0.31003 0.31921 0.32487 Eigenvalues --- 0.33199 0.34303 0.34426 0.34969 0.35164 Eigenvalues --- 0.35282 0.35332 0.35392 0.35439 0.35475 Eigenvalues --- 0.35539 0.35636 0.35782 0.35815 0.35997 Eigenvalues --- 0.36066 0.36283 0.36962 0.40681 0.42482 Eigenvalues --- 0.42765 0.43857 0.45122 0.46079 0.46647 Eigenvalues --- 0.46929 0.47871 0.48442 0.49558 0.50488 Eigenvalues --- 0.51587 0.51796 0.51927 0.53049 0.54005 Eigenvalues --- 0.54918 0.56748 0.57531 0.59185 0.60848 Eigenvalues --- 0.65095 0.68274 1.33043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.48820811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.12223030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 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2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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=-5.136102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714836 5.283725 7.309064 2 9 0 -1.130377 7.886309 3.768938 3 9 0 3.826259 9.716510 3.933256 4 8 0 3.137649 5.680850 4.877203 5 1 0 3.380822 5.430047 3.960011 6 7 0 5.335952 7.391611 0.973721 7 7 0 4.510253 5.992801 2.527544 8 7 0 5.002902 7.110390 3.114382 9 7 0 2.012577 7.549083 8.470225 10 7 0 -0.431820 9.366590 15.445786 11 6 0 4.730240 6.212086 1.245468 12 6 0 5.485298 7.930077 2.170493 13 6 0 4.930812 7.266222 4.557771 14 6 0 3.525325 6.992675 5.056351 15 6 0 2.377723 8.046681 4.914707 16 6 0 1.040001 7.523724 4.556921 17 6 0 0.084624 8.353354 4.103966 18 6 0 0.277540 9.784788 4.203521 19 6 0 1.553420 10.216486 4.185625 20 6 0 2.587018 9.398805 4.376358 21 6 0 3.030350 7.621056 6.288093 22 6 0 2.280746 6.932598 7.358753 23 6 0 1.075186 5.487423 8.887489 24 6 0 1.326181 6.745622 9.353968 25 6 0 0.940860 7.293136 10.667806 26 6 0 0.253379 6.519222 11.609354 27 6 0 -0.101833 7.047232 12.837613 28 6 0 0.228709 8.370370 13.146674 29 6 0 0.915485 9.153477 12.215194 30 6 0 1.265649 8.614955 10.988942 31 6 0 -0.136874 8.921817 14.418771 32 1 0 4.443826 5.496624 0.488046 33 1 0 5.924463 8.890471 2.396119 34 1 0 0.834945 6.468740 4.676344 35 1 0 -0.580579 10.403742 4.459106 36 1 0 3.635172 8.426712 6.690382 37 1 0 0.561163 4.674031 9.376903 38 1 0 -0.009927 5.491685 11.387325 39 1 0 -0.634207 6.439756 13.560140 40 1 0 1.171455 10.178999 12.455091 41 1 0 1.797482 9.215134 10.261733 42 1 0 5.269819 8.266256 4.808496 43 1 0 5.592496 6.534125 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234613 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845356 4.930350 4.201402 0.000000 5 H 3.743404 5.140102 4.309628 0.981466 0.000000 6 N 7.595541 7.061967 4.055019 4.795458 4.072861 7 N 5.583912 6.078086 4.038550 2.739024 1.908996 8 N 5.634132 6.216720 2.974376 2.937736 2.483905 9 N 2.562965 5.665155 5.345210 4.203081 5.167633 10 N 9.353297 11.791014 12.279741 11.748223 12.726179 11 C 6.835328 6.596798 4.508035 4.001007 3.130696 12 C 6.901049 6.806181 3.008503 4.230456 3.725768 13 C 4.673586 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715682 3.693951 2.418643 2.485167 2.960477 16 C 3.612103 2.337290 3.600070 2.810497 3.196752 17 C 4.727882 1.344100 3.985871 4.130513 4.408102 18 C 5.654183 2.403188 3.559650 5.047413 5.352889 19 C 5.840725 3.578564 2.340825 4.853871 5.128382 20 C 5.127899 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676837 2.908478 3.875470 23 C 1.715246 6.067843 7.070926 4.513708 5.440523 24 C 2.543586 6.207126 6.667885 4.945360 5.920056 25 C 3.989726 7.227466 7.717022 6.399721 7.376925 26 C 4.706889 8.078109 9.050447 7.371821 8.335445 27 C 6.080715 9.165306 10.091706 8.702263 9.672435 28 C 6.768577 9.488065 9.982060 9.169493 10.147713 29 C 6.299528 8.782398 8.796596 8.416844 9.385620 30 C 4.984011 7.642011 7.586360 7.033258 8.001467 31 C 8.198321 10.746082 11.237614 10.595654 11.573776 32 H 7.349762 6.895403 5.482545 4.583093 3.631660 33 H 7.407200 7.256979 2.729028 4.921766 4.570602 34 H 3.018225 2.587543 4.477516 2.442040 2.841391 35 H 6.293311 2.667598 4.490994 6.025424 6.378043 36 H 3.734813 5.615811 3.049891 3.327898 4.061972 37 H 2.445127 6.680517 8.106833 5.281975 6.153434 38 H 4.432862 8.064084 9.387684 7.233581 8.164923 39 H 6.777193 9.909911 11.104493 9.497169 10.454780 40 H 7.123241 9.273841 8.937760 9.029045 9.979991 41 H 4.917423 7.245310 6.664603 6.578782 7.519677 42 H 5.271265 6.495195 2.225567 3.351894 3.511740 43 H 4.669689 6.972016 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889110 12.317396 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971077 3.803242 3.318038 3.608690 10.979040 16 C 5.595710 4.301714 4.237493 4.032431 11.141356 17 C 6.188685 5.257709 5.168529 4.840255 11.398695 18 C 6.461148 5.924856 5.537840 5.119911 11.272383 19 C 5.709974 5.415866 4.763856 5.067905 11.465371 20 C 4.812838 4.326408 3.558922 4.528929 11.473738 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312578 7.570014 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578333 2.458343 5.386331 26 C 11.819911 10.043772 9.750487 3.742930 4.826511 27 C 13.055269 11.343751 10.981964 4.878183 3.505835 28 C 13.237171 11.694031 11.181563 5.072068 2.591268 29 C 12.207187 10.805683 10.183612 4.219299 3.506762 30 C 10.879734 9.433897 8.845308 2.835123 4.828024 31 C 14.596668 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348261 14.523183 34 H 5.900862 4.283894 4.497033 4.116733 11.224220 35 H 7.498412 7.007417 6.620401 5.564406 11.036529 36 H 6.053454 4.900909 4.048601 2.563374 9.699531 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958858 9.807662 4.102789 5.627077 39 H 13.963050 12.181272 11.888675 5.843227 3.487547 40 H 12.527347 11.279539 10.552023 4.848000 3.489234 41 H 10.105106 8.806828 8.111060 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119050 43 H 4.151259 2.777278 2.083056 5.069457 12.363625 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128740 5.061702 3.899323 2.590035 1.480202 17 C 5.859845 5.751935 4.987317 3.820590 2.451459 18 C 6.429682 5.890152 5.302980 4.367072 2.817369 19 C 5.896773 4.974745 4.499925 3.878084 2.432918 20 C 4.954902 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064358 4.790259 4.901979 24 C 8.810224 8.384718 6.022283 4.833920 4.744000 25 C 10.213154 9.657222 7.297463 6.185318 5.977504 26 C 11.293660 10.883730 8.494775 7.339730 7.187786 27 C 12.586669 12.074059 9.691814 8.585295 8.361790 28 C 12.905839 12.177936 9.853840 8.844153 8.514007 29 C 11.980777 11.102969 8.849898 7.920187 7.527300 30 C 10.616613 9.799977 7.524126 6.552371 6.201289 31 C 14.302704 13.513426 11.209895 10.236611 9.869969 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197124 5.480929 4.174466 2.767139 2.219658 35 H 7.490143 6.939137 6.342648 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266447 9.315647 7.002665 5.729706 5.880973 38 H 11.218084 11.004237 8.614098 7.404877 7.356878 39 H 13.434294 13.015124 10.615796 9.482713 9.295022 40 H 12.411970 11.377163 9.218714 8.392539 7.928383 41 H 9.945471 8.984404 6.793467 5.917834 5.503875 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120760 4.175541 4.701416 4.624032 3.882095 23 C 4.785559 5.663643 6.406491 6.685826 6.159127 24 C 4.868163 5.629280 6.071514 6.229792 5.779766 25 C 6.116038 6.703819 6.959547 7.137218 6.835641 26 C 7.166911 7.728090 8.093878 8.394738 8.127367 27 C 8.372616 8.832741 9.065632 9.361674 9.184370 28 C 8.669421 9.043872 9.054444 9.244642 9.139898 29 C 7.830757 8.192835 8.061788 8.124711 8.018825 30 C 6.527833 6.990433 6.956063 6.995202 6.788719 31 C 10.029745 10.332832 10.260009 10.452299 10.416197 32 H 5.678988 6.343377 7.039250 6.656098 5.813237 33 H 5.513169 6.108105 5.996186 4.905779 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619810 6.447354 7.277648 7.658508 7.171682 38 H 7.203190 7.825944 8.373792 8.753986 8.435838 39 H 9.221492 9.674595 9.978318 10.340741 10.172222 40 H 8.333598 8.617161 8.309205 8.278368 8.238838 41 H 5.998294 6.449390 6.271894 6.162902 5.940937 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914474 33 H 5.013459 6.460470 8.788294 8.611402 9.788186 34 H 2.957257 3.082341 4.330639 4.711491 6.048839 35 H 4.911959 5.352007 6.820727 6.401348 7.109051 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206926 7.349718 43 H 3.055406 4.069637 6.033440 6.079956 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250631 13.647948 12.780758 11.405859 33 H 11.075546 12.195843 12.177297 11.026027 9.778398 34 H 6.957542 8.235200 8.702311 8.003034 6.681365 35 H 8.179916 9.038514 8.958984 7.997391 7.017626 36 H 6.266684 7.325068 7.300060 6.200680 4.911995 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629511 9.736909 9.744170 8.637509 7.372441 43 H 8.475215 9.679307 9.902805 8.966640 7.654550 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093409 5.613455 6.080082 0.000000 35 H 10.079083 8.068071 6.990098 4.187498 0.000000 36 H 8.614027 6.907120 4.888417 3.966267 5.163312 37 H 6.629583 9.734655 9.760876 5.038967 7.636615 38 H 4.579474 11.774134 11.296482 6.834157 8.512001 39 H 2.673054 14.055446 13.177918 9.004503 9.926977 40 H 2.673625 13.260589 11.199746 8.624857 8.188767 41 H 4.594424 10.786816 8.888490 6.298073 6.382667 42 H 11.046243 5.198020 2.576386 4.787132 6.238435 43 H 11.257250 4.795943 3.547662 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328815 4.695334 2.451466 0.000000 40 H 6.509399 6.336589 4.950424 4.296916 0.000000 41 H 4.093075 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880031 10.713771 8.884008 43 H 3.190408 6.906007 8.539508 10.563586 9.380947 41 42 43 41 H 0.000000 42 H 6.534163 0.000000 43 H 6.999199 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137607413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000015 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1153 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001125 0.000000092 -0.000000396 2 9 0.000000620 0.000001960 -0.000000402 3 9 0.000001366 -0.000000230 0.000000596 4 8 -0.000000524 -0.000000024 -0.000000215 5 1 -0.000000514 -0.000000055 -0.000000149 6 7 0.000000854 -0.000000335 0.000000316 7 7 -0.000000035 -0.000000206 0.000000066 8 7 0.000000403 -0.000000601 0.000000232 9 7 -0.000000254 -0.000000173 0.000000087 10 7 -0.000000468 -0.000000334 -0.000000144 11 6 0.000000155 -0.000000327 0.000000238 12 6 0.000000801 -0.000000637 0.000000758 13 6 0.000000106 -0.000000819 0.000000348 14 6 -0.000000003 -0.000000204 0.000000063 15 6 0.000000605 0.000000150 0.000000045 16 6 0.000000251 0.000000962 -0.000000226 17 6 0.000000751 0.000001486 -0.000000232 18 6 0.000001318 0.000001206 0.000000139 19 6 0.000001441 0.000000824 0.000000357 20 6 0.000001235 0.000000188 0.000000414 21 6 0.000000152 -0.000000291 0.000000113 22 6 -0.000000325 -0.000000162 -0.000000159 23 6 -0.000001197 0.000000193 -0.000000555 24 6 -0.000000746 -0.000000087 -0.000000226 25 6 -0.000000660 -0.000000077 -0.000000240 26 6 -0.000001126 0.000000044 -0.000000504 27 6 -0.000001089 0.000000070 -0.000000355 28 6 -0.000000611 -0.000000219 -0.000000089 29 6 -0.000000139 -0.000000332 0.000000137 30 6 -0.000000180 -0.000000369 0.000000000 31 6 -0.000000510 -0.000000256 -0.000000139 32 1 0.000000043 0.000000084 -0.000000041 33 1 0.000001234 -0.000000886 0.000000767 34 1 -0.000000157 0.000000905 -0.000000401 35 1 0.000001654 0.000001588 0.000000090 36 1 0.000000410 -0.000000595 0.000000371 37 1 -0.000001651 0.000000291 -0.000000741 38 1 -0.000001558 0.000000175 -0.000000665 39 1 -0.000001446 0.000000091 -0.000000608 40 1 0.000000286 -0.000000498 0.000000268 41 1 0.000000194 -0.000000382 0.000000196 42 1 0.000000610 -0.000001020 0.000000572 43 1 -0.000000171 -0.000001187 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 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 125 141 DE= -1.23D-11 DEPred=-5.14D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00255 0.00384 0.00450 0.00865 Eigenvalues --- 0.01232 0.01415 0.01568 0.01665 0.01827 Eigenvalues --- 0.01885 0.01966 0.02004 0.02040 0.02121 Eigenvalues --- 0.02132 0.02149 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02484 0.02558 0.02595 0.02622 0.02832 Eigenvalues --- 0.03079 0.03835 0.04661 0.05349 0.05682 Eigenvalues --- 0.05737 0.05942 0.06640 0.06818 0.07602 Eigenvalues --- 0.08064 0.08522 0.09232 0.10323 0.12485 Eigenvalues --- 0.13142 0.14588 0.15578 0.15827 0.15897 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16098 Eigenvalues --- 0.16501 0.17515 0.19436 0.20474 0.21257 Eigenvalues --- 0.22021 0.22566 0.22885 0.22953 0.23974 Eigenvalues --- 0.24097 0.24302 0.24397 0.24707 0.24994 Eigenvalues --- 0.25420 0.25854 0.26247 0.27445 0.28788 Eigenvalues --- 0.29309 0.29855 0.30945 0.31915 0.32458 Eigenvalues --- 0.33199 0.34300 0.34419 0.34969 0.35161 Eigenvalues --- 0.35267 0.35322 0.35390 0.35434 0.35475 Eigenvalues --- 0.35537 0.35636 0.35778 0.35809 0.35992 Eigenvalues --- 0.36050 0.36272 0.36961 0.40732 0.42498 Eigenvalues --- 0.42765 0.43839 0.45081 0.46082 0.46637 Eigenvalues --- 0.46930 0.47870 0.48443 0.49557 0.50343 Eigenvalues --- 0.51590 0.51723 0.51837 0.53041 0.53994 Eigenvalues --- 0.54810 0.56698 0.57491 0.59130 0.60841 Eigenvalues --- 0.65084 0.68274 1.32983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.35152913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.33037473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 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2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 -0.00000 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-2.56441 D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00001 -0.00001 2.88825 D51 2.30848 -0.00000 0.00000 -0.00001 -0.00001 2.30847 D52 -0.81889 -0.00000 0.00000 -0.00001 -0.00001 -0.81890 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04940 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50199 -0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50085 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03897 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48201 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00001 0.00001 -0.10103 D76 3.01426 0.00000 0.00000 0.00001 0.00001 3.01427 D77 1.23577 0.00000 0.00000 0.00000 0.00000 1.23577 D78 -1.93212 0.00000 0.00000 0.00000 0.00000 -1.93211 D79 -2.69641 0.00000 0.00000 0.00000 0.00000 -2.69641 D80 0.41889 0.00000 0.00000 0.00000 0.00000 0.41889 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13151 0.00000 0.00000 0.00004 0.00004 -3.13147 D86 0.01010 0.00000 0.00000 0.00004 0.00004 0.01015 D87 0.01004 0.00000 0.00000 0.00005 0.00005 0.01009 D88 -3.13153 0.00000 0.00000 0.00005 0.00005 -3.13149 D89 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00001 0.00001 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000028 0.000004 NO Predicted change in Energy=-1.960091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714831 5.283721 7.309060 2 9 0 -1.130382 7.886343 3.768967 3 9 0 3.826266 9.716508 3.933252 4 8 0 3.137641 5.680847 4.877194 5 1 0 3.380815 5.430045 3.960003 6 7 0 5.335958 7.391601 0.973717 7 7 0 4.510251 5.992794 2.527538 8 7 0 5.002903 7.110381 3.114377 9 7 0 2.012582 7.549076 8.470223 10 7 0 -0.431838 9.366599 15.445773 11 6 0 4.730242 6.212078 1.245463 12 6 0 5.485302 7.930068 2.170490 13 6 0 4.930812 7.266212 4.557766 14 6 0 3.525324 6.992669 5.056346 15 6 0 2.377729 8.046682 4.914708 16 6 0 1.040001 7.523735 4.556925 17 6 0 0.084626 8.353377 4.103990 18 6 0 0.277551 9.784808 4.203560 19 6 0 1.553433 10.216498 4.185654 20 6 0 2.587029 9.398809 4.376368 21 6 0 3.030356 7.621047 6.288092 22 6 0 2.280749 6.932591 7.358751 23 6 0 1.075180 5.487421 8.887484 24 6 0 1.326182 6.745618 9.353965 25 6 0 0.940859 7.293133 10.667802 26 6 0 0.253418 6.519207 11.609369 27 6 0 -0.101799 7.047220 12.837625 28 6 0 0.228700 8.370373 13.146665 29 6 0 0.915438 9.153493 12.215167 30 6 0 1.265606 8.614968 10.988918 31 6 0 -0.136887 8.921823 14.418760 32 1 0 4.443829 5.496617 0.488040 33 1 0 5.924469 8.890460 2.396117 34 1 0 0.834941 6.468751 4.676337 35 1 0 -0.580560 10.403765 4.459162 36 1 0 3.635183 8.426699 6.690383 37 1 0 0.561150 4.674032 9.376895 38 1 0 -0.009851 5.491657 11.387356 39 1 0 -0.634141 6.439733 13.560166 40 1 0 1.171374 10.179027 12.455048 41 1 0 1.797409 9.215156 10.261695 42 1 0 5.269822 8.266245 4.808492 43 1 0 5.592495 6.534112 5.027337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958510 5.286289 0.000000 4 O 2.845359 4.930355 4.201404 0.000000 5 H 3.743407 5.140116 4.309630 0.981466 0.000000 6 N 7.595544 7.061993 4.055023 4.795457 4.072860 7 N 5.583915 6.078109 4.038553 2.739024 1.908996 8 N 5.634134 6.216734 2.974378 2.937736 2.483904 9 N 2.562965 5.665137 5.345215 4.203082 5.167635 10 N 9.353297 11.790967 12.279740 11.748226 12.726182 11 C 6.835332 6.596828 4.508039 4.001007 3.130696 12 C 6.901051 6.806197 3.008505 4.230456 3.725767 13 C 4.673588 6.143682 2.759346 2.414721 2.476151 14 C 3.357545 4.912392 2.961622 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960479 16 C 3.612105 2.337290 3.600068 2.810499 3.196759 17 C 4.727878 1.344100 3.985869 4.130516 4.408114 18 C 5.654174 2.403189 3.559650 5.047415 5.352900 19 C 5.840719 3.578564 2.340826 4.853872 5.128390 20 C 5.127900 4.059018 1.353881 3.791733 4.068728 21 C 2.869856 4.871151 3.251108 2.401358 3.216103 22 C 1.743991 5.043015 4.676843 2.908480 3.875472 23 C 1.715246 6.067829 7.070931 4.513711 5.440525 24 C 2.543586 6.207106 6.667889 4.945362 5.920058 25 C 3.989726 7.227438 7.717025 6.399723 7.376927 26 C 4.706889 8.078110 9.050455 7.371822 8.335448 27 C 6.080716 9.165297 10.091712 8.702265 9.672437 28 C 6.768578 9.488025 9.982061 9.169495 10.147716 29 C 6.299528 8.782331 8.796592 8.416847 9.385622 30 C 4.984011 7.641947 7.586356 7.033261 8.001469 31 C 8.198322 10.746038 11.237614 10.595657 11.573779 32 H 7.349767 6.895440 5.482550 4.583093 3.631660 33 H 7.407201 7.256989 2.729028 4.921765 4.570600 34 H 3.018233 2.587544 4.477513 2.442041 2.841394 35 H 6.293297 2.667600 4.490994 6.025424 6.378052 36 H 3.734813 5.615805 3.049900 3.327899 4.061973 37 H 2.445126 6.680500 8.106836 5.281978 6.153437 38 H 4.432862 8.064116 9.387696 7.233583 8.164925 39 H 6.777194 9.909920 11.104502 9.497171 10.454783 40 H 7.123241 9.273752 8.937751 9.029048 9.979993 41 H 4.917423 7.245220 6.664593 6.578785 7.519679 42 H 5.271266 6.495194 2.225570 3.351895 3.511739 43 H 4.669691 6.972022 3.800556 2.603250 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201661 6.631430 6.149761 0.000000 10 N 15.703773 14.236839 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435248 12 C 1.320801 2.198008 1.339970 7.203581 14.605112 13 C 3.609055 2.433165 1.453565 4.889110 12.317399 14 C 4.483905 2.892179 2.443018 3.775253 11.368151 15 C 4.971082 3.803247 3.318039 3.608688 10.979033 16 C 5.595721 4.301724 4.237499 4.032425 11.141340 17 C 6.188708 5.257729 5.168541 4.840238 11.398658 18 C 6.461177 5.924877 5.537854 5.119887 11.272333 19 C 5.709998 5.415884 4.763868 5.067888 11.465335 20 C 4.812850 4.326418 3.558928 4.528924 11.473723 21 C 5.797502 4.356956 3.771497 2.408888 9.944689 22 C 7.093212 5.403195 5.045437 1.298976 8.870312 23 C 9.187374 7.245966 7.168665 2.302879 7.767257 24 C 9.312581 7.570016 7.251468 1.377567 6.860779 25 C 10.644335 8.983058 8.578334 2.458342 5.386331 26 C 11.819914 10.043773 9.750485 3.742929 4.826511 27 C 13.055272 11.343752 10.981963 4.878183 3.505835 28 C 13.237173 11.694033 11.181565 5.072068 2.591268 29 C 12.207189 10.805686 10.183617 4.219299 3.506762 30 C 10.879736 9.433900 8.845313 2.835123 4.828024 31 C 14.596671 13.098712 12.549415 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592951 16.201317 33 H 2.148521 3.227035 2.129287 7.348261 14.523184 34 H 5.900865 4.283897 4.497033 4.116735 11.224215 35 H 7.498443 7.007439 6.620414 5.564372 11.036459 36 H 6.053457 4.900910 4.048601 2.563374 9.699532 37 H 10.039790 8.015499 8.055066 3.345831 7.735469 38 H 11.858809 9.958858 9.807658 4.102789 5.627077 39 H 13.963053 12.181272 11.888672 5.843227 3.487547 40 H 12.527349 11.279543 10.552030 4.848000 3.489235 41 H 10.105108 8.806833 8.111067 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119053 43 H 4.151257 2.777277 2.083055 5.069457 12.363631 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072344 3.612257 1.516181 0.000000 15 C 4.729001 4.147450 2.693468 1.564601 0.000000 16 C 5.128753 5.061708 3.899324 2.590035 1.480202 17 C 5.859871 5.751949 4.987320 3.820591 2.451459 18 C 6.429712 5.890170 5.302982 4.367071 2.817368 19 C 5.896797 4.974761 4.499927 3.878084 2.432918 20 C 4.954915 3.927224 3.173987 2.670632 1.470328 21 C 5.504809 4.803843 2.594546 1.468690 1.579009 22 C 6.625062 6.179173 3.870356 2.617947 2.687740 23 C 8.502064 8.398435 6.064359 4.790260 4.901979 24 C 8.810227 8.384720 6.022284 4.833921 4.743999 25 C 10.213157 9.657223 7.297464 6.185319 5.977501 26 C 11.293663 10.883730 8.494770 7.339730 7.187792 27 C 12.586672 12.074059 9.691811 8.585296 8.361794 28 C 12.905841 12.177938 9.853843 8.844154 8.514001 29 C 11.980779 11.102972 8.849907 7.920188 7.527286 30 C 10.616615 9.799980 7.524134 6.552373 6.201274 31 C 14.302707 13.513427 11.209898 10.236611 9.869963 32 H 1.080558 3.136397 4.464448 4.894001 5.510625 33 H 3.150225 1.079875 2.880670 4.053927 4.431098 34 H 5.197128 5.480928 4.174465 2.767139 2.219658 35 H 7.490175 6.939156 6.342648 5.371265 3.809835 36 H 5.979202 4.909076 2.751988 2.176830 2.208761 37 H 9.266450 9.315649 7.002667 5.729708 5.880973 38 H 11.218088 11.004235 8.614088 7.404876 7.356893 39 H 13.434297 13.015122 10.615789 9.482713 9.295030 40 H 12.411971 11.377167 9.218727 8.392541 7.928361 41 H 9.945473 8.984409 6.793482 5.917837 5.503850 42 H 4.148003 2.668053 1.085291 2.174097 2.902359 43 H 3.892269 3.181471 1.092836 2.117619 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739510 4.074932 3.652111 2.647955 22 C 3.120758 4.175531 4.701401 4.624022 3.882093 23 C 4.785556 5.663631 6.406473 6.685813 6.159124 24 C 4.868158 5.629262 6.071489 6.229775 5.779761 25 C 6.116029 6.703796 6.959515 7.137194 6.835633 26 C 7.166920 7.728090 8.093870 8.394733 8.127370 27 C 8.372620 8.832734 9.065615 9.361662 9.184370 28 C 8.669408 9.043839 9.054399 9.244610 9.139886 29 C 7.830727 8.192779 8.061719 8.124660 8.018801 30 C 6.527803 6.990378 6.955995 6.995152 6.788696 31 C 10.029730 10.332796 10.259961 10.452263 10.416183 32 H 5.679004 6.343408 7.039285 6.656126 5.813252 33 H 5.513171 6.108114 5.996198 4.905790 3.913862 34 H 1.081342 2.107693 3.395650 3.847416 3.427102 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478787 4.393321 4.393454 3.716279 2.719980 37 H 5.619806 6.447339 7.277627 7.658495 7.171679 38 H 7.203216 7.825970 8.373809 8.753999 8.435851 39 H 9.221505 9.674602 9.978316 10.340740 10.172228 40 H 8.333557 8.617087 8.309115 8.278300 8.238804 41 H 5.998247 6.449312 6.271800 6.162830 5.940901 42 H 4.301859 5.233563 5.253070 4.242990 2.943945 43 H 4.682503 5.873577 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336538 7.344904 9.049781 9.480737 10.914477 33 H 5.013459 6.460471 8.788294 8.611402 9.788186 34 H 2.957260 3.082345 4.330644 4.711494 6.048840 35 H 4.911947 5.351986 6.820700 6.401313 7.109005 36 H 1.084771 2.124516 4.474396 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038078 2.672947 2.143075 42 H 2.760562 4.149339 6.477272 6.206926 7.349719 43 H 3.055403 4.069636 6.033442 6.079957 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928503 13.250636 13.647952 12.780759 11.405861 33 H 11.075543 12.195841 12.177297 11.026030 9.778402 34 H 6.957560 8.235213 8.702307 8.003017 6.681347 35 H 8.179900 9.038487 8.958922 7.997300 7.017538 36 H 6.266680 7.325065 7.300060 6.200684 4.912000 37 H 2.912612 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736905 9.744172 8.637517 7.372450 43 H 8.475205 9.679300 9.902810 8.966656 7.654566 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093404 5.613461 6.080080 0.000000 35 H 10.079016 8.068110 6.990112 4.187499 0.000000 36 H 8.614027 6.907124 4.888418 3.966270 5.163296 37 H 6.629584 9.734659 9.760877 5.038970 7.636586 38 H 4.579475 11.774141 11.296478 6.834191 8.512014 39 H 2.673054 14.055452 13.177914 9.004524 9.926968 40 H 2.673625 13.260589 11.199751 8.624829 8.188649 41 H 4.594424 10.786816 8.888496 6.298040 6.382547 42 H 11.046245 5.198020 2.576385 4.787130 6.238429 43 H 11.257255 4.795941 3.547661 4.770931 7.307779 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630408 2.244216 0.000000 39 H 8.328810 4.695335 2.451466 0.000000 40 H 6.509406 6.336589 4.950424 4.296916 0.000000 41 H 4.093085 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479699 8.880020 10.713763 8.884021 43 H 3.190404 6.906011 8.539487 10.563573 9.380970 41 42 43 41 H 0.000000 42 H 6.534180 0.000000 43 H 6.999226 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138394276 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000031 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2733 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000925 0.000000338 -0.000000568 2 9 0.000000524 0.000002009 -0.000000506 3 9 0.000001398 -0.000000220 0.000000629 4 8 -0.000000610 -0.000000146 0.000000031 5 1 -0.000000486 -0.000000002 -0.000000326 6 7 0.000000567 -0.000000596 0.000000892 7 7 -0.000000161 -0.000000650 0.000000073 8 7 0.000000284 -0.000000561 0.000000624 9 7 -0.000000187 -0.000000274 -0.000000379 10 7 -0.000000501 -0.000000222 0.000000073 11 6 0.000000501 0.000000334 -0.000000201 12 6 0.000000986 -0.000000607 -0.000000146 13 6 0.000000369 -0.000000847 0.000000500 14 6 0.000000079 -0.000000335 0.000000144 15 6 0.000000211 0.000000367 0.000000240 16 6 0.000000550 0.000000693 -0.000000062 17 6 0.000000734 0.000001235 -0.000000106 18 6 0.000001448 0.000001451 -0.000000019 19 6 0.000001773 0.000000460 0.000000362 20 6 0.000001033 0.000000370 0.000000306 21 6 -0.000000059 -0.000000270 0.000000150 22 6 -0.000000347 -0.000000023 0.000000005 23 6 -0.000001326 -0.000000063 -0.000000389 24 6 -0.000000689 0.000000043 -0.000000293 25 6 -0.000000735 -0.000000166 -0.000000206 26 6 -0.000001291 0.000000024 -0.000000321 27 6 -0.000001174 -0.000000229 -0.000000638 28 6 -0.000000487 -0.000000137 -0.000000286 29 6 0.000000040 -0.000000436 -0.000000092 30 6 -0.000000059 -0.000000041 0.000000156 31 6 -0.000000567 -0.000000288 -0.000000046 32 1 0.000000008 0.000000090 0.000000081 33 1 0.000001238 -0.000000899 0.000000788 34 1 -0.000000171 0.000001087 -0.000000343 35 1 0.000001461 0.000001681 0.000000037 36 1 0.000000378 -0.000000665 0.000000309 37 1 -0.000001650 0.000000257 -0.000000681 38 1 -0.000001649 0.000000236 -0.000000707 39 1 -0.000001577 0.000000116 -0.000000610 40 1 0.000000404 -0.000000490 0.000000339 41 1 0.000000271 -0.000000461 0.000000287 42 1 0.000000622 -0.000000988 0.000000553 43 1 -0.000000225 -0.000001176 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000675 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 0.000000118 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 2.05D-11 DEPred=-1.96D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00255 0.00384 0.00450 0.00865 Eigenvalues --- 0.01232 0.01415 0.01568 0.01665 0.01827 Eigenvalues --- 0.01885 0.01966 0.02004 0.02040 0.02121 Eigenvalues --- 0.02132 0.02149 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02484 0.02558 0.02595 0.02622 0.02832 Eigenvalues --- 0.03079 0.03835 0.04661 0.05349 0.05682 Eigenvalues --- 0.05737 0.05942 0.06640 0.06818 0.07602 Eigenvalues --- 0.08064 0.08522 0.09232 0.10323 0.12485 Eigenvalues --- 0.13142 0.14588 0.15578 0.15827 0.15897 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16098 Eigenvalues --- 0.16501 0.17515 0.19436 0.20474 0.21257 Eigenvalues --- 0.22021 0.22566 0.22885 0.22953 0.23974 Eigenvalues --- 0.24097 0.24302 0.24397 0.24707 0.24994 Eigenvalues --- 0.25420 0.25854 0.26247 0.27445 0.28788 Eigenvalues --- 0.29309 0.29855 0.30945 0.31915 0.32458 Eigenvalues --- 0.33199 0.34300 0.34419 0.34969 0.35161 Eigenvalues --- 0.35267 0.35322 0.35390 0.35434 0.35475 Eigenvalues --- 0.35537 0.35636 0.35778 0.35809 0.35992 Eigenvalues --- 0.36050 0.36272 0.36961 0.40732 0.42498 Eigenvalues --- 0.42765 0.43839 0.45081 0.46082 0.46637 Eigenvalues --- 0.46930 0.47870 0.48443 0.49557 0.50343 Eigenvalues --- 0.51590 0.51723 0.51837 0.53041 0.53994 Eigenvalues --- 0.54810 0.56698 0.57491 0.59130 0.60841 Eigenvalues --- 0.65084 0.68274 1.32983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.03159804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28205 0.71795 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 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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-0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.478245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714828 5.283726 7.309061 2 9 0 -1.130379 7.886316 3.768940 3 9 0 3.826259 9.716511 3.933255 4 8 0 3.137647 5.680849 4.877201 5 1 0 3.380822 5.430046 3.960010 6 7 0 5.335957 7.391608 0.973722 7 7 0 4.510256 5.992798 2.527545 8 7 0 5.002904 7.110388 3.114383 9 7 0 2.012577 7.549081 8.470224 10 7 0 -0.431817 9.366591 15.445786 11 6 0 4.730245 6.212083 1.245469 12 6 0 5.485300 7.930075 2.170494 13 6 0 4.930811 7.266221 4.557771 14 6 0 3.525324 6.992674 5.056350 15 6 0 2.377723 8.046681 4.914706 16 6 0 1.040000 7.523726 4.556918 17 6 0 0.084624 8.353359 4.103969 18 6 0 0.277541 9.784792 4.203529 19 6 0 1.553421 10.216489 4.185631 20 6 0 2.587019 9.398806 4.376360 21 6 0 3.030349 7.621054 6.288092 22 6 0 2.280744 6.932597 7.358752 23 6 0 1.075179 5.487425 8.887486 24 6 0 1.326179 6.745622 9.353967 25 6 0 0.940859 7.293135 10.667805 26 6 0 0.253389 6.519219 11.609358 27 6 0 -0.101823 7.047229 12.837618 28 6 0 0.228710 8.370370 13.146674 29 6 0 0.915476 9.153481 12.215188 30 6 0 1.265639 8.614958 10.988937 31 6 0 -0.136872 8.921817 14.418771 32 1 0 4.443834 5.496620 0.488047 33 1 0 5.924464 8.890470 2.396120 34 1 0 0.834944 6.468742 4.676338 35 1 0 -0.580576 10.403746 4.459119 36 1 0 3.635171 8.426710 6.690382 37 1 0 0.561153 4.674034 9.376899 38 1 0 -0.009909 5.491679 11.387333 39 1 0 -0.634188 6.439750 13.560148 40 1 0 1.171438 10.179005 12.455082 41 1 0 1.797464 9.215139 10.261723 42 1 0 5.269818 8.266255 4.808496 43 1 0 5.592495 6.534123 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845358 4.930352 4.201403 0.000000 5 H 3.743406 5.140106 4.309629 0.981466 0.000000 6 N 7.595542 7.061974 4.055021 4.795457 4.072861 7 N 5.583914 6.078095 4.038553 2.739024 1.908997 8 N 5.634133 6.216724 2.974377 2.937736 2.483905 9 N 2.562965 5.665154 5.345211 4.203081 5.167633 10 N 9.353297 11.791011 12.279741 11.748224 12.726180 11 C 6.835330 6.596808 4.508037 4.001007 3.130696 12 C 6.901050 6.806184 3.008504 4.230456 3.725767 13 C 4.673588 6.143679 2.759343 2.414721 2.476151 14 C 3.357544 4.912391 2.961620 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960477 16 C 3.612102 2.337290 3.600070 2.810498 3.196754 17 C 4.727878 1.344100 3.985870 4.130514 4.408106 18 C 5.654177 2.403189 3.559650 5.047414 5.352892 19 C 5.840720 3.578564 2.340826 4.853871 5.128385 20 C 5.127898 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871154 3.251103 2.401358 3.216102 22 C 1.743991 5.043023 4.676839 2.908479 3.875471 23 C 1.715246 6.067839 7.070928 4.513709 5.440524 24 C 2.543586 6.207124 6.667886 4.945360 5.920057 25 C 3.989726 7.227463 7.717023 6.399721 7.376925 26 C 4.706889 8.078114 9.050450 7.371821 8.335446 27 C 6.080715 9.165310 10.091708 8.702263 9.672436 28 C 6.768577 9.488062 9.982061 9.169493 10.147714 29 C 6.299528 8.782388 8.796595 8.416844 9.385620 30 C 4.984011 7.642000 7.586359 7.033258 8.001467 31 C 8.198321 10.746079 11.237615 10.595655 11.573777 32 H 7.349764 6.895416 5.482548 4.583093 3.631660 33 H 7.407200 7.256980 2.729027 4.921765 4.570601 34 H 3.018226 2.587543 4.477515 2.442040 2.841391 35 H 6.293303 2.667599 4.490994 6.025424 6.378046 36 H 3.734813 5.615809 3.049893 3.327898 4.061972 37 H 2.445127 6.680512 8.106833 5.281977 6.153436 38 H 4.432862 8.064096 9.387687 7.233582 8.164924 39 H 6.777194 9.909920 11.104495 9.497170 10.454781 40 H 7.123241 9.273825 8.937757 9.029045 9.979991 41 H 4.917423 7.245293 6.664600 6.578782 7.519677 42 H 5.271267 6.495195 2.225568 3.351894 3.511740 43 H 4.669692 6.972018 3.800554 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149760 0.000000 10 N 15.703771 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317394 14 C 4.483904 2.892179 2.443018 3.775252 11.368150 15 C 4.971078 3.803244 3.318039 3.608691 10.979041 16 C 5.595713 4.301718 4.237495 4.032432 11.141357 17 C 6.188692 5.257716 5.168533 4.840253 11.398692 18 C 6.461157 5.924864 5.537845 5.119906 11.272375 19 C 5.709982 5.415874 4.763861 5.067901 11.465364 20 C 4.812842 4.326413 3.558924 4.528928 11.473736 21 C 5.797500 4.356955 3.771496 2.408888 9.944690 22 C 7.093210 5.403194 5.045437 1.298976 8.870312 23 C 9.187372 7.245965 7.168665 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983057 8.578332 2.458343 5.386331 26 C 11.819912 10.043773 9.750486 3.742930 4.826511 27 C 13.055270 11.343751 10.981963 4.878183 3.505835 28 C 13.237171 11.694032 11.181562 5.072068 2.591268 29 C 12.207187 10.805684 10.183612 4.219299 3.506762 30 C 10.879734 9.433897 8.845309 2.835123 4.828024 31 C 14.596669 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129288 7.348260 14.523181 34 H 5.900861 4.283895 4.497032 4.116738 11.224225 35 H 7.498422 7.007426 6.620406 5.564398 11.036516 36 H 6.053455 4.900910 4.048601 2.563373 9.699530 37 H 10.039788 8.015498 8.055065 3.345832 7.735469 38 H 11.858807 9.958859 9.807661 4.102789 5.627077 39 H 13.963051 12.181273 11.888674 5.843227 3.487547 40 H 12.527347 11.279540 10.552023 4.848000 3.489235 41 H 10.105106 8.806829 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151258 2.777278 2.083056 5.069455 12.363622 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612256 1.516181 0.000000 15 C 4.728997 4.147448 2.693469 1.564602 0.000000 16 C 5.128744 5.061703 3.899323 2.590035 1.480202 17 C 5.859854 5.751938 4.987318 3.820590 2.451459 18 C 6.429693 5.890157 5.302981 4.367072 2.817369 19 C 5.896782 4.974750 4.499926 3.878084 2.432918 20 C 4.954907 3.927218 3.173987 2.670632 1.470328 21 C 5.504807 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064359 4.790260 4.901979 24 C 8.810226 8.384719 6.022283 4.833920 4.744001 25 C 10.213155 9.657221 7.297462 6.185318 5.977504 26 C 11.293661 10.883730 8.494773 7.339730 7.187789 27 C 12.586670 12.074058 9.691812 8.585295 8.361793 28 C 12.905840 12.177936 9.853839 8.844153 8.514008 29 C 11.980778 11.102968 8.849898 7.920187 7.527298 30 C 10.616613 9.799977 7.524126 6.552371 6.201287 31 C 14.302705 13.513425 11.209894 10.236610 9.869970 32 H 1.080558 3.136397 4.464448 4.894000 5.510620 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197125 5.480927 4.174465 2.767139 2.219658 35 H 7.490155 6.939143 6.342648 5.371267 3.809836 36 H 5.979201 4.909074 2.751989 2.176830 2.208761 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004237 8.614095 7.404877 7.356883 39 H 13.434296 13.015123 10.615793 9.482713 9.295026 40 H 12.411970 11.377163 9.218715 8.392539 7.928379 41 H 9.945471 8.984404 6.793469 5.917834 5.503871 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892270 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074937 3.652114 2.647955 22 C 3.120761 4.175538 4.701411 4.624029 3.882094 23 C 4.785559 5.663640 6.406484 6.685821 6.159126 24 C 4.868164 5.629277 6.071508 6.229788 5.779765 25 C 6.116039 6.703817 6.959541 7.137212 6.835640 26 C 7.166917 7.728093 8.093878 8.394737 8.127369 27 C 8.372621 8.832744 9.065631 9.361672 9.184371 28 C 8.669423 9.043869 9.054436 9.244636 9.139897 29 C 7.830754 8.192826 8.061774 8.124700 8.018820 30 C 6.527830 6.990423 6.956048 6.995190 6.788714 31 C 10.029747 10.332829 10.260001 10.452292 10.416195 32 H 5.678993 6.343388 7.039263 6.656109 5.813243 33 H 5.513168 6.108106 5.996188 4.905781 3.913859 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478787 4.393324 4.393461 3.716284 2.719980 37 H 5.619809 6.447349 7.277640 7.658503 7.171680 38 H 7.203200 7.825953 8.373798 8.753990 8.435842 39 H 9.221499 9.674602 9.978320 10.340742 10.172225 40 H 8.333593 8.617148 8.309187 8.278353 8.238831 41 H 5.998286 6.449374 6.271873 6.162885 5.940929 42 H 4.301861 5.233564 5.253073 4.242992 2.943947 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336536 7.344902 9.049779 9.480734 10.914476 33 H 5.013458 6.460470 8.788294 8.611401 9.788185 34 H 2.957259 3.082344 4.330643 4.711496 6.048845 35 H 4.911955 5.352000 6.820717 6.401338 7.109040 36 H 1.084771 2.124515 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349717 43 H 3.055405 4.069636 6.033442 6.079955 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647950 12.780759 11.405861 33 H 11.075544 12.195841 12.177295 11.026025 9.778397 34 H 6.957552 8.235209 8.702316 8.003036 6.681366 35 H 8.179913 9.038510 8.958972 7.997372 7.017606 36 H 6.266682 7.325066 7.300058 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736906 9.744168 8.637509 7.372442 43 H 8.475210 9.679303 9.902803 8.966641 7.654551 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093414 5.613456 6.080080 0.000000 35 H 10.079070 8.068086 6.990101 4.187498 0.000000 36 H 8.614025 6.907122 4.888417 3.966269 5.163306 37 H 6.629583 9.734657 9.760876 5.038969 7.636603 38 H 4.579474 11.774137 11.296480 6.834171 8.512005 39 H 2.673054 14.055449 13.177915 9.004514 9.926977 40 H 2.673625 13.260590 11.199745 8.624856 8.188742 41 H 4.594424 10.786817 8.888490 6.298069 6.382639 42 H 11.046241 5.198020 2.576386 4.787132 6.238434 43 H 11.257247 4.795942 3.547663 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509399 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479698 8.880027 10.713768 8.884008 43 H 3.190407 6.906009 8.539501 10.563580 9.380948 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136681552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000019 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2868 936. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001085 0.000000099 -0.000000443 2 9 0.000000650 0.000001983 -0.000000424 3 9 0.000001336 -0.000000236 0.000000625 4 8 -0.000000541 -0.000000073 -0.000000190 5 1 -0.000000513 -0.000000040 -0.000000182 6 7 0.000000806 -0.000000360 0.000000352 7 7 -0.000000020 -0.000000206 0.000000099 8 7 0.000000337 -0.000000628 0.000000296 9 7 -0.000000275 -0.000000155 0.000000061 10 7 -0.000000472 -0.000000322 -0.000000125 11 6 0.000000193 -0.000000231 0.000000176 12 6 0.000000837 -0.000000678 0.000000680 13 6 0.000000194 -0.000000815 0.000000335 14 6 0.000000048 -0.000000279 0.000000085 15 6 0.000000566 0.000000251 0.000000114 16 6 0.000000264 0.000000906 -0.000000189 17 6 0.000000692 0.000001459 -0.000000191 18 6 0.000001353 0.000001214 0.000000096 19 6 0.000001523 0.000000727 0.000000358 20 6 0.000001218 0.000000260 0.000000350 21 6 0.000000124 -0.000000272 0.000000089 22 6 -0.000000368 -0.000000169 -0.000000108 23 6 -0.000001194 0.000000182 -0.000000516 24 6 -0.000000742 -0.000000089 -0.000000277 25 6 -0.000000681 -0.000000100 -0.000000236 26 6 -0.000001136 0.000000051 -0.000000487 27 6 -0.000001114 -0.000000059 -0.000000439 28 6 -0.000000575 -0.000000225 -0.000000181 29 6 -0.000000081 -0.000000318 0.000000041 30 6 -0.000000160 -0.000000323 0.000000020 31 6 -0.000000552 -0.000000209 0.000000006 32 1 0.000000025 0.000000087 -0.000000035 33 1 0.000001238 -0.000000886 0.000000762 34 1 -0.000000165 0.000000923 -0.000000374 35 1 0.000001616 0.000001611 0.000000061 36 1 0.000000403 -0.000000597 0.000000369 37 1 -0.000001630 0.000000301 -0.000000743 38 1 -0.000001565 0.000000197 -0.000000663 39 1 -0.000001474 0.000000098 -0.000000591 40 1 0.000000302 -0.000000486 0.000000293 41 1 0.000000204 -0.000000398 0.000000221 42 1 0.000000604 -0.000001018 0.000000574 43 1 -0.000000190 -0.000001178 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000025 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.41D-11 DEPred=-6.48D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00255 0.00384 0.00450 0.00865 Eigenvalues --- 0.01232 0.01415 0.01568 0.01665 0.01827 Eigenvalues --- 0.01885 0.01966 0.02004 0.02040 0.02121 Eigenvalues --- 0.02132 0.02149 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02484 0.02558 0.02595 0.02622 0.02832 Eigenvalues --- 0.03079 0.03835 0.04661 0.05349 0.05682 Eigenvalues --- 0.05737 0.05942 0.06640 0.06818 0.07602 Eigenvalues --- 0.08064 0.08522 0.09232 0.10323 0.12485 Eigenvalues --- 0.13142 0.14588 0.15578 0.15827 0.15897 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16098 Eigenvalues --- 0.16501 0.17515 0.19436 0.20474 0.21257 Eigenvalues --- 0.22021 0.22566 0.22885 0.22953 0.23974 Eigenvalues --- 0.24097 0.24302 0.24397 0.24707 0.24994 Eigenvalues --- 0.25420 0.25854 0.26247 0.27445 0.28788 Eigenvalues --- 0.29309 0.29855 0.30945 0.31915 0.32458 Eigenvalues --- 0.33199 0.34300 0.34419 0.34969 0.35161 Eigenvalues --- 0.35267 0.35322 0.35390 0.35434 0.35475 Eigenvalues --- 0.35537 0.35636 0.35778 0.35809 0.35992 Eigenvalues --- 0.36050 0.36272 0.36961 0.40732 0.42498 Eigenvalues --- 0.42765 0.43839 0.45081 0.46082 0.46637 Eigenvalues --- 0.46930 0.47870 0.48443 0.49557 0.50343 Eigenvalues --- 0.51590 0.51723 0.51837 0.53041 0.53994 Eigenvalues --- 0.54810 0.56698 0.57491 0.59130 0.60841 Eigenvalues --- 0.65084 0.68274 1.32983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.10511970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.33037475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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2.10206 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 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D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00000 -0.00000 0.04939 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68275 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00001 0.00001 -0.10104 D76 3.01426 0.00000 0.00000 0.00000 0.00000 3.01426 D77 1.23577 0.00000 0.00000 0.00000 0.00000 1.23577 D78 -1.93212 0.00000 0.00000 0.00000 0.00000 -1.93212 D79 -2.69642 0.00000 0.00000 0.00000 0.00000 -2.69641 D80 0.41888 0.00000 0.00000 0.00000 0.00000 0.41889 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13150 0.00000 0.00000 0.00002 0.00002 -3.13148 D86 0.01012 0.00000 0.00000 0.00002 0.00002 0.01013 D87 0.01005 0.00000 0.00000 0.00002 0.00002 0.01007 D88 -3.13152 0.00000 0.00000 0.00002 0.00002 -3.13150 D89 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000013 0.000004 NO Predicted change in Energy=-3.792947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714831 5.283723 7.309062 2 9 0 -1.130376 7.886329 3.768945 3 9 0 3.826268 9.716509 3.933260 4 8 0 3.137643 5.680848 4.877199 5 1 0 3.380815 5.430046 3.960007 6 7 0 5.335954 7.391607 0.973720 7 7 0 4.510248 5.992799 2.527541 8 7 0 5.002901 7.110384 3.114381 9 7 0 2.012579 7.549079 8.470225 10 7 0 -0.431828 9.366594 15.445781 11 6 0 4.730236 6.212084 1.245465 12 6 0 5.485301 7.930071 2.170493 13 6 0 4.930812 7.266214 4.557770 14 6 0 3.525324 6.992671 5.056350 15 6 0 2.377727 8.046682 4.914708 16 6 0 1.040002 7.523731 4.556922 17 6 0 0.084628 8.353368 4.103973 18 6 0 0.277550 9.784800 4.203534 19 6 0 1.553431 10.216494 4.185637 20 6 0 2.587027 9.398807 4.376364 21 6 0 3.030353 7.621051 6.288093 22 6 0 2.280746 6.932594 7.358753 23 6 0 1.075181 5.487422 8.887486 24 6 0 1.326180 6.745620 9.353967 25 6 0 0.940859 7.293134 10.667804 26 6 0 0.253408 6.519211 11.609366 27 6 0 -0.101807 7.047222 12.837624 28 6 0 0.228705 8.370371 13.146671 29 6 0 0.915453 9.153488 12.215177 30 6 0 1.265618 8.614964 10.988927 31 6 0 -0.136880 8.921820 14.418767 32 1 0 4.443821 5.496625 0.488042 33 1 0 5.924469 8.890463 2.396121 34 1 0 0.834942 6.468748 4.676341 35 1 0 -0.580566 10.403757 4.459124 36 1 0 3.635178 8.426704 6.690384 37 1 0 0.561153 4.674032 9.376899 38 1 0 -0.009873 5.491665 11.387349 39 1 0 -0.634157 6.439738 13.560161 40 1 0 1.171398 10.179018 12.455063 41 1 0 1.797429 9.215150 10.261707 42 1 0 5.269823 8.266246 4.808496 43 1 0 5.592494 6.534113 5.027340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234614 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845358 4.930351 4.201403 0.000000 5 H 3.743406 5.140105 4.309630 0.981466 0.000000 6 N 7.595542 7.061972 4.055022 4.795458 4.072861 7 N 5.583913 6.078090 4.038551 2.739024 1.908996 8 N 5.634133 6.216722 2.974377 2.937736 2.483905 9 N 2.562965 5.665150 5.345209 4.203081 5.167634 10 N 9.353297 11.790998 12.279737 11.748224 12.726180 11 C 6.835330 6.596804 4.508037 4.001007 3.130696 12 C 6.901050 6.806184 3.008504 4.230456 3.725768 13 C 4.673587 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961620 1.379591 1.914327 15 C 3.715683 3.693951 2.418643 2.485166 2.960477 16 C 3.612105 2.337290 3.600070 2.810497 3.196754 17 C 4.727882 1.344100 3.985870 4.130513 4.408105 18 C 5.654182 2.403189 3.559650 5.047413 5.352891 19 C 5.840724 3.578564 2.340826 4.853872 5.128384 20 C 5.127900 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043023 4.676838 2.908479 3.875471 23 C 1.715246 6.067841 7.070927 4.513709 5.440524 24 C 2.543586 6.207122 6.667885 4.945361 5.920057 25 C 3.989726 7.227458 7.717021 6.399722 7.376926 26 C 4.706889 8.078123 9.050450 7.371821 8.335446 27 C 6.080716 9.165315 10.091707 8.702263 9.672436 28 C 6.768577 9.488052 9.982057 9.169494 10.147714 29 C 6.299528 8.782365 8.796589 8.416845 9.385621 30 C 4.984011 7.641978 7.586353 7.033259 8.001468 31 C 8.198322 10.746068 11.237611 10.595656 11.573777 32 H 7.349764 6.895410 5.482547 4.583093 3.631660 33 H 7.407200 7.256981 2.729029 4.921766 4.570602 34 H 3.018229 2.587543 4.477516 2.442040 2.841391 35 H 6.293309 2.667599 4.490993 6.025424 6.378045 36 H 3.734813 5.615809 3.049892 3.327899 4.061972 37 H 2.445127 6.680513 8.106833 5.281977 6.153436 38 H 4.432862 8.064119 9.387690 7.233581 8.164923 39 H 6.777194 9.909933 11.104496 9.497169 10.454781 40 H 7.123241 9.273793 8.937750 9.029047 9.979992 41 H 4.917423 7.245258 6.664592 6.578784 7.519678 42 H 5.271265 6.495194 2.225568 3.351894 3.511740 43 H 4.669690 6.972017 3.800553 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236837 13.663462 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320801 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889110 12.317398 14 C 4.483904 2.892178 2.443018 3.775252 11.368151 15 C 4.971078 3.803242 3.318038 3.608689 10.979037 16 C 5.595712 4.301715 4.237494 4.032429 11.141350 17 C 6.188691 5.257712 5.168531 4.840250 11.398682 18 C 6.461155 5.924859 5.537843 5.119904 11.272365 19 C 5.709980 5.415870 4.763859 5.067900 11.465358 20 C 4.812841 4.326410 3.558923 4.528927 11.473731 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767257 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578333 2.458342 5.386331 26 C 11.819912 10.043772 9.750485 3.742929 4.826512 27 C 13.055270 11.343751 10.981963 4.878183 3.505835 28 C 13.237171 11.694032 11.181564 5.072068 2.591268 29 C 12.207187 10.805684 10.183615 4.219299 3.506762 30 C 10.879734 9.433898 8.845311 2.835123 4.828024 31 C 14.596669 13.098710 12.549414 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201314 33 H 2.148521 3.227035 2.129287 7.348261 14.523183 34 H 5.900862 4.283893 4.497032 4.116734 11.224218 35 H 7.498419 7.007421 6.620404 5.564397 11.036506 36 H 6.053454 4.900909 4.048600 2.563374 9.699531 37 H 10.039788 8.015497 8.055065 3.345831 7.735469 38 H 11.858807 9.958857 9.807658 4.102789 5.627077 39 H 13.963051 12.181271 11.888672 5.843227 3.487547 40 H 12.527347 11.279541 10.552027 4.848000 3.489235 41 H 10.105106 8.806831 8.111065 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119051 43 H 4.151258 2.777278 2.083056 5.069458 12.363629 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147449 2.693469 1.564603 0.000000 16 C 5.128742 5.061703 3.899323 2.590035 1.480202 17 C 5.859850 5.751938 4.987317 3.820590 2.451459 18 C 6.429688 5.890156 5.302981 4.367072 2.817369 19 C 5.896778 4.974749 4.499926 3.878084 2.432918 20 C 4.954905 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384719 6.022283 4.833920 4.744000 25 C 10.213155 9.657222 7.297463 6.185318 5.977503 26 C 11.293661 10.883729 8.494771 7.339729 7.187791 27 C 12.586670 12.074058 9.691811 8.585295 8.361794 28 C 12.905839 12.177936 9.853841 8.844153 8.514004 29 C 11.980777 11.102970 8.849904 7.920188 7.527291 30 C 10.616613 9.799978 7.524132 6.552372 6.201279 31 C 14.302705 13.513426 11.209897 10.236611 9.869966 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197124 5.480928 4.174465 2.767139 2.219658 35 H 7.490149 6.939142 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004235 8.614090 7.404876 7.356889 39 H 13.434295 13.015122 10.615790 9.482712 9.295029 40 H 12.411969 11.377166 9.218723 8.392541 7.928369 41 H 9.945471 8.984407 6.793478 5.917836 5.503859 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892270 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074938 3.652115 2.647955 22 C 3.120760 4.175539 4.701412 4.624030 3.882094 23 C 4.785559 5.663641 6.406487 6.685823 6.159126 24 C 4.868162 5.629276 6.071508 6.229788 5.779764 25 C 6.116035 6.703813 6.959538 7.137211 6.835638 26 C 7.166921 7.728101 8.093887 8.394744 8.127372 27 C 8.372623 8.832748 9.065636 9.361676 9.184373 28 C 8.669416 9.043861 9.054429 9.244631 9.139893 29 C 7.830740 8.192807 8.061755 8.124686 8.018811 30 C 6.527816 6.990405 6.956030 6.995177 6.788705 31 C 10.029740 10.332820 10.259993 10.452286 10.416191 32 H 5.678991 6.343383 7.039257 6.656104 5.813240 33 H 5.513170 6.108108 5.996189 4.905782 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393325 4.393463 3.716285 2.719980 37 H 5.619809 6.447350 7.277642 7.658505 7.171681 38 H 7.203212 7.825972 8.373817 8.754004 8.435850 39 H 9.221505 9.674612 9.978332 10.340751 10.172229 40 H 8.333573 8.617121 8.309158 8.278331 8.238817 41 H 5.998264 6.449345 6.271842 6.162861 5.940914 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703384 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013459 6.460471 8.788294 8.611402 9.788185 34 H 2.957258 3.082343 4.330642 4.711493 6.048840 35 H 4.911956 5.352002 6.820721 6.401339 7.109038 36 H 1.084771 2.124516 4.474396 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477271 6.206926 7.349718 43 H 3.055405 4.069637 6.033441 6.079957 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928500 13.250633 13.647949 12.780757 11.405859 33 H 11.075543 12.195841 12.177296 11.026028 9.778400 34 H 6.957555 8.235210 8.702309 8.003022 6.681353 35 H 8.179925 9.038518 8.958964 7.997350 7.017585 36 H 6.266681 7.325066 7.300060 6.200682 4.911999 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629506 9.736905 9.744171 8.637515 7.372447 43 H 8.475207 9.679302 9.902808 8.966652 7.654562 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093407 5.613455 6.080082 0.000000 35 H 10.079061 8.068079 6.990102 4.187498 0.000000 36 H 8.614027 6.907121 4.888417 3.966268 5.163308 37 H 6.629584 9.734657 9.760876 5.038969 7.636607 38 H 4.579475 11.774137 11.296478 6.834181 8.512029 39 H 2.673054 14.055449 13.177914 9.004519 9.926993 40 H 2.673625 13.260587 11.199749 8.624838 8.188707 41 H 4.594424 10.786814 8.888494 6.298049 6.382603 42 H 11.046244 5.198020 2.576386 4.787132 6.238434 43 H 11.257254 4.795942 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630410 2.244215 0.000000 39 H 8.328811 4.695335 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093082 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880022 10.713764 8.884017 43 H 3.190408 6.906009 8.539492 10.563576 9.380964 41 42 43 41 H 0.000000 42 H 6.534175 0.000000 43 H 6.999220 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138122947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3405 2659. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001024 0.000000238 -0.000000477 2 9 0.000000555 0.000001989 -0.000000451 3 9 0.000001395 -0.000000225 0.000000594 4 8 -0.000000578 -0.000000088 -0.000000069 5 1 -0.000000493 -0.000000032 -0.000000258 6 7 0.000000716 -0.000000456 0.000000624 7 7 -0.000000086 -0.000000448 0.000000069 8 7 0.000000350 -0.000000589 0.000000399 9 7 -0.000000185 -0.000000233 -0.000000193 10 7 -0.000000517 -0.000000217 0.000000107 11 6 0.000000334 -0.000000012 0.000000038 12 6 0.000000870 -0.000000586 0.000000298 13 6 0.000000251 -0.000000838 0.000000406 14 6 0.000000027 -0.000000266 0.000000110 15 6 0.000000362 0.000000236 0.000000161 16 6 0.000000415 0.000000816 -0.000000160 17 6 0.000000770 0.000001315 -0.000000168 18 6 0.000001367 0.000001372 0.000000069 19 6 0.000001611 0.000000636 0.000000366 20 6 0.000001140 0.000000281 0.000000350 21 6 0.000000026 -0.000000274 0.000000164 22 6 -0.000000325 -0.000000072 -0.000000086 23 6 -0.000001273 0.000000031 -0.000000476 24 6 -0.000000719 -0.000000023 -0.000000280 25 6 -0.000000703 -0.000000124 -0.000000225 26 6 -0.000001257 0.000000027 -0.000000341 27 6 -0.000001105 0.000000103 -0.000000453 28 6 -0.000000570 -0.000000128 -0.000000091 29 6 -0.000000127 -0.000000493 0.000000164 30 6 -0.000000108 -0.000000134 0.000000139 31 6 -0.000000425 -0.000000460 -0.000000525 32 1 0.000000040 0.000000082 0.000000023 33 1 0.000001234 -0.000000891 0.000000774 34 1 -0.000000154 0.000001019 -0.000000381 35 1 0.000001552 0.000001637 0.000000079 36 1 0.000000393 -0.000000635 0.000000336 37 1 -0.000001657 0.000000267 -0.000000701 38 1 -0.000001629 0.000000201 -0.000000708 39 1 -0.000001522 0.000000112 -0.000000653 40 1 0.000000373 -0.000000532 0.000000289 41 1 0.000000262 -0.000000430 0.000000240 42 1 0.000000619 -0.000000999 0.000000566 43 1 -0.000000203 -0.000001177 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000070 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.18D-11 DEPred=-3.79D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00255 0.00384 0.00450 0.00865 Eigenvalues --- 0.01232 0.01415 0.01568 0.01665 0.01827 Eigenvalues --- 0.01885 0.01966 0.02004 0.02040 0.02121 Eigenvalues --- 0.02132 0.02149 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02484 0.02558 0.02595 0.02622 0.02832 Eigenvalues --- 0.03079 0.03835 0.04661 0.05349 0.05682 Eigenvalues --- 0.05737 0.05942 0.06640 0.06818 0.07602 Eigenvalues --- 0.08064 0.08522 0.09232 0.10323 0.12485 Eigenvalues --- 0.13142 0.14588 0.15578 0.15827 0.15897 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16098 Eigenvalues --- 0.16501 0.17515 0.19436 0.20474 0.21257 Eigenvalues --- 0.22021 0.22566 0.22885 0.22953 0.23974 Eigenvalues --- 0.24097 0.24302 0.24397 0.24707 0.24994 Eigenvalues --- 0.25420 0.25854 0.26247 0.27445 0.28788 Eigenvalues --- 0.29309 0.29855 0.30945 0.31915 0.32458 Eigenvalues --- 0.33199 0.34300 0.34419 0.34969 0.35161 Eigenvalues --- 0.35267 0.35322 0.35390 0.35434 0.35475 Eigenvalues --- 0.35537 0.35636 0.35778 0.35809 0.35992 Eigenvalues --- 0.36050 0.36272 0.36961 0.40732 0.42498 Eigenvalues --- 0.42765 0.43839 0.45081 0.46082 0.46637 Eigenvalues --- 0.46930 0.47870 0.48443 0.49557 0.50343 Eigenvalues --- 0.51590 0.51723 0.51837 0.53041 0.53994 Eigenvalues --- 0.54810 0.56698 0.57491 0.59130 0.60841 Eigenvalues --- 0.65084 0.68274 1.32983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.14838068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.33037470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 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2.45189 0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 0.00000 0.00000 -0.00000 -0.00000 0.04939 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 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0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.565549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714822 5.283734 7.309060 2 9 0 -1.130380 7.886281 3.768914 3 9 0 3.826243 9.716516 3.933250 4 8 0 3.137656 5.680854 4.877209 5 1 0 3.380836 5.430048 3.960020 6 7 0 5.335958 7.391612 0.973728 7 7 0 4.510275 5.992799 2.527556 8 7 0 5.002908 7.110397 3.114389 9 7 0 2.012572 7.549088 8.470225 10 7 0 -0.431788 9.366581 15.445803 11 6 0 4.730261 6.212081 1.245479 12 6 0 5.485294 7.930087 2.170497 13 6 0 4.930810 7.266236 4.557777 14 6 0 3.525323 6.992682 5.056353 15 6 0 2.377714 8.046679 4.914700 16 6 0 1.039997 7.523712 4.556908 17 6 0 0.084617 8.353335 4.103947 18 6 0 0.277522 9.784770 4.203500 19 6 0 1.553399 10.216477 4.185609 20 6 0 2.587003 9.398804 4.376348 21 6 0 3.030338 7.621064 6.288090 22 6 0 2.280737 6.932605 7.358751 23 6 0 1.075174 5.487430 8.887486 24 6 0 1.326175 6.745627 9.353968 25 6 0 0.940860 7.293139 10.667808 26 6 0 0.253343 6.519237 11.609340 27 6 0 -0.101861 7.047244 12.837603 28 6 0 0.228725 8.370366 13.146683 29 6 0 0.915536 9.153461 12.215219 30 6 0 1.265691 8.614943 10.988964 31 6 0 -0.136849 8.921809 14.418784 32 1 0 4.443860 5.496611 0.488060 33 1 0 5.924446 8.890487 2.396119 34 1 0 0.834948 6.468727 4.676332 35 1 0 -0.580602 10.403719 4.459081 36 1 0 3.635153 8.426726 6.690378 37 1 0 0.561154 4.674038 9.376901 38 1 0 -0.010000 5.491713 11.387294 39 1 0 -0.634264 6.439777 13.560116 40 1 0 1.171539 10.178971 12.455131 41 1 0 1.797551 9.215112 10.261766 42 1 0 5.269810 8.266273 4.808499 43 1 0 5.592497 6.534145 5.027356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234602 0.000000 3 F 5.958502 5.286291 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309630 0.981466 0.000000 6 N 7.595539 7.061960 4.055020 4.795456 4.072859 7 N 5.583915 6.078094 4.038557 2.739026 1.908998 8 N 5.634134 6.216720 2.974379 2.937736 2.483904 9 N 2.562964 5.665171 5.345211 4.203079 5.167633 10 N 9.353296 11.791058 12.279746 11.748220 12.726178 11 C 6.835328 6.596801 4.508040 4.001007 3.130696 12 C 6.901048 6.806173 3.008500 4.230454 3.725766 13 C 4.673591 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912391 2.961618 1.379591 1.914327 15 C 3.715677 3.693951 2.418643 2.485166 2.960478 16 C 3.612095 2.337290 3.600070 2.810497 3.196753 17 C 4.727871 1.344100 3.985870 4.130513 4.408104 18 C 5.654171 2.403188 3.559650 5.047413 5.352891 19 C 5.840715 3.578563 2.340826 4.853870 5.128383 20 C 5.127894 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043029 4.676837 2.908478 3.875470 23 C 1.715246 6.067844 7.070926 4.513708 5.440523 24 C 2.543585 6.207139 6.667886 4.945359 5.920055 25 C 3.989726 7.227488 7.717024 6.399720 7.376924 26 C 4.706889 8.078105 9.050446 7.371821 8.335446 27 C 6.080715 9.165313 10.091705 8.702262 9.672434 28 C 6.768577 9.488101 9.982064 9.169491 10.147712 29 C 6.299527 8.782459 8.796605 8.416841 9.385618 30 C 4.984011 7.642069 7.586369 7.033255 8.001465 31 C 8.198320 10.746123 11.237619 10.595652 11.573775 32 H 7.349762 6.895409 5.482552 4.583093 3.631660 33 H 7.407199 7.256966 2.729020 4.921763 4.570599 34 H 3.018218 2.587543 4.477516 2.442040 2.841391 35 H 6.293298 2.667598 4.490994 6.025423 6.378044 36 H 3.734814 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680517 8.106832 5.281976 6.153435 38 H 4.432862 8.064051 9.387678 7.233583 8.164924 39 H 6.777193 9.909902 11.104490 9.497169 10.454780 40 H 7.123240 9.273922 8.937773 9.029041 9.979989 41 H 4.917423 7.245392 6.664617 6.578778 7.519675 42 H 5.271270 6.495195 2.225568 3.351895 3.511739 43 H 4.669696 6.972017 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631430 6.149759 0.000000 10 N 15.703768 14.236835 13.663456 7.611627 0.000000 11 C 1.353518 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339971 7.203577 14.605105 13 C 3.609055 2.433165 1.453566 4.889107 12.317386 14 C 4.483901 2.892181 2.443018 3.775252 11.368148 15 C 4.971075 3.803248 3.318039 3.608695 10.979051 16 C 5.595705 4.301719 4.237493 4.032443 11.141380 17 C 6.188680 5.257716 5.168530 4.840268 11.398729 18 C 6.461146 5.924865 5.537843 5.119922 11.272416 19 C 5.709973 5.415875 4.763859 5.067912 11.465394 20 C 4.812837 4.326416 3.558924 4.528934 11.473751 21 C 5.797498 4.356957 3.771497 2.408888 9.944689 22 C 7.093207 5.403195 5.045437 1.298976 8.870312 23 C 9.187369 7.245966 7.168665 2.302879 7.767256 24 C 9.312576 7.570016 7.251466 1.377567 6.860779 25 C 10.644331 8.983057 8.578331 2.458343 5.386331 26 C 11.819910 10.043775 9.750489 3.742930 4.826511 27 C 13.055267 11.343752 10.981964 4.878183 3.505835 28 C 13.237169 11.694031 11.181559 5.072068 2.591268 29 C 12.207185 10.805681 10.183605 4.219299 3.506761 30 C 10.879732 9.433896 8.845302 2.835123 4.828023 31 C 14.596666 13.098709 12.549408 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592949 16.201317 33 H 2.148521 3.227035 2.129288 7.348256 14.523175 34 H 5.900855 4.283897 4.497032 4.116746 11.224245 35 H 7.498410 7.007427 6.620404 5.564417 11.036569 36 H 6.053453 4.900911 4.048601 2.563371 9.699525 37 H 10.039785 8.015498 8.055065 3.345832 7.735468 38 H 11.858805 9.958862 9.807667 4.102790 5.627077 39 H 13.963048 12.181275 11.888677 5.843227 3.487547 40 H 12.527345 11.279537 10.552014 4.848000 3.489234 41 H 10.105104 8.806826 8.111050 2.455909 5.645098 42 H 3.933812 3.308818 2.068162 4.952998 12.119040 43 H 4.151260 2.777276 2.083056 5.069450 12.363605 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612254 1.516181 0.000000 15 C 4.728997 4.147444 2.693471 1.564603 0.000000 16 C 5.128741 5.061695 3.899323 2.590035 1.480202 17 C 5.859848 5.751928 4.987317 3.820590 2.451459 18 C 6.429688 5.890147 5.302981 4.367072 2.817369 19 C 5.896779 4.974741 4.499926 3.878083 2.432918 20 C 4.954907 3.927212 3.173987 2.670631 1.470328 21 C 5.504807 4.803840 2.594548 1.468690 1.579008 22 C 6.625060 6.179169 3.870355 2.617946 2.687741 23 C 8.502061 8.398432 6.064359 4.790260 4.901979 24 C 8.810225 8.384716 6.022281 4.833920 4.744004 25 C 10.213155 9.657219 7.297458 6.185317 5.977510 26 C 11.293660 10.883730 8.494778 7.339731 7.187784 27 C 12.586669 12.074057 9.691814 8.585295 8.361792 28 C 12.905839 12.177932 9.853832 8.844152 8.514017 29 C 11.980778 11.102962 8.849885 7.920184 7.527318 30 C 10.616614 9.799971 7.524112 6.552369 6.201306 31 C 14.302705 13.513421 11.209886 10.236609 9.869980 32 H 1.080558 3.136397 4.464448 4.894000 5.510621 33 H 3.150224 1.079874 2.880672 4.053924 4.431091 34 H 5.197123 5.480921 4.174465 2.767139 2.219658 35 H 7.490149 6.939133 6.342649 5.371268 3.809837 36 H 5.979201 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315646 7.002667 5.729707 5.880973 38 H 11.218085 11.004239 8.614107 7.404879 7.356868 39 H 13.434294 13.015123 10.615799 9.482714 9.295019 40 H 12.411971 11.377155 9.218695 8.392536 7.928407 41 H 9.945472 8.984396 6.793447 5.917831 5.503902 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181476 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074939 3.652115 2.647954 22 C 3.120764 4.175544 4.701417 4.624031 3.882095 23 C 4.785560 5.663643 6.406489 6.685823 6.159126 24 C 4.868172 5.629290 6.071522 6.229796 5.779769 25 C 6.116052 6.703837 6.959563 7.137227 6.835648 26 C 7.166910 7.728086 8.093871 8.394731 8.127364 27 C 8.372620 8.832745 9.065633 9.361673 9.184370 28 C 8.669442 9.043901 9.054471 9.244660 9.139909 29 C 7.830792 8.192885 8.061839 8.124747 8.018846 30 C 6.527869 6.990481 6.956111 6.995236 6.788740 31 C 10.029768 10.332864 10.260040 10.452319 10.416209 32 H 5.678991 6.343383 7.039259 6.656107 5.813244 33 H 5.513159 6.108094 5.996175 4.905769 3.913850 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478788 4.393326 4.393464 3.716285 2.719980 37 H 5.619810 6.447353 7.277644 7.658505 7.171681 38 H 7.203172 7.825917 8.373762 8.753963 8.435825 39 H 9.221487 9.674587 9.978306 10.340731 10.172217 40 H 8.333645 8.617228 8.309277 8.278419 8.238868 41 H 5.998344 6.449460 6.271968 6.162956 5.940970 42 H 4.301862 5.233565 5.253075 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424653 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269527 2.795063 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398508 31 C 8.822199 7.723064 6.622629 5.703383 4.228930 32 H 6.336536 7.344901 9.049778 9.480734 10.914476 33 H 5.013455 6.460467 8.788292 8.611398 9.788181 34 H 2.957259 3.082346 4.330643 4.711502 6.048855 35 H 4.911958 5.352007 6.820723 6.401355 7.109068 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931794 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650650 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038080 2.672948 2.143075 42 H 2.760565 4.149339 6.477274 6.206924 7.349715 43 H 3.055405 4.069635 6.033442 6.079951 7.350408 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718192 32 H 11.928498 13.250632 13.647951 12.780762 11.405864 33 H 11.075544 12.195840 12.177290 11.026017 9.778390 34 H 6.957544 8.235207 8.702332 8.003068 6.681399 35 H 8.179906 9.038514 8.959016 7.997452 7.017684 36 H 6.266685 7.325068 7.300055 6.200671 4.911987 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145855 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736909 9.744162 8.637495 7.372428 43 H 8.475217 9.679305 9.902789 8.966614 7.654524 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464203 4.165480 0.000000 34 H 10.093432 5.613455 6.080073 0.000000 35 H 10.079120 8.068081 6.990088 4.187498 0.000000 36 H 8.614021 6.907122 4.888415 3.966269 5.163310 37 H 6.629582 9.734656 9.760874 5.038970 7.636609 38 H 4.579474 11.774133 11.296484 6.834142 8.511963 39 H 2.673053 14.055446 13.177917 9.004501 9.926961 40 H 2.673624 13.260595 11.199734 8.624901 8.188854 41 H 4.594424 10.786822 8.888478 6.298119 6.382754 42 H 11.046234 5.198020 2.576386 4.787133 6.238436 43 H 11.257232 4.795941 3.547668 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244213 0.000000 39 H 8.328816 4.695333 2.451466 0.000000 40 H 6.509388 6.336590 4.950424 4.296916 0.000000 41 H 4.093060 4.788844 4.289260 4.949275 2.476240 42 H 2.497863 7.479699 8.880041 10.713775 8.883987 43 H 3.190408 6.906009 8.539523 10.563591 9.380910 41 42 43 41 H 0.000000 42 H 6.534141 0.000000 43 H 6.999161 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196595 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133638607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000034 -0.000030 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1966 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3276 2674. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001139 -0.000000078 -0.000000459 2 9 0.000000493 0.000001873 -0.000000450 3 9 0.000001388 -0.000000190 0.000000588 4 8 -0.000000416 -0.000000129 -0.000000498 5 1 -0.000000549 -0.000000039 0.000000039 6 7 0.000000926 -0.000000296 0.000000105 7 7 -0.000000033 -0.000000105 0.000000039 8 7 0.000000387 -0.000000577 0.000000300 9 7 -0.000000313 -0.000000236 0.000000095 10 7 -0.000000371 -0.000000528 -0.000000507 11 6 0.000000091 -0.000000389 0.000000360 12 6 0.000000783 -0.000000803 0.000000850 13 6 0.000000085 -0.000000755 0.000000288 14 6 -0.000000121 -0.000000325 0.000000140 15 6 0.000000641 0.000000247 -0.000000006 16 6 0.000000179 0.000001037 -0.000000156 17 6 0.000000920 0.000001374 -0.000000133 18 6 0.000001409 0.000001250 0.000000131 19 6 0.000001446 0.000000985 0.000000257 20 6 0.000001140 0.000000116 0.000000473 21 6 0.000000191 -0.000000332 0.000000226 22 6 -0.000000379 -0.000000131 -0.000000045 23 6 -0.000001061 0.000000340 -0.000000648 24 6 -0.000000740 0.000000050 -0.000000226 25 6 -0.000000644 0.000000002 -0.000000223 26 6 -0.000001045 0.000000079 -0.000000737 27 6 -0.000001172 -0.000000022 -0.000000297 28 6 -0.000000619 -0.000000372 -0.000000192 29 6 -0.000000023 -0.000000109 0.000000092 30 6 -0.000000195 -0.000000686 -0.000000129 31 6 -0.000000688 0.000000119 0.000000566 32 1 0.000000020 0.000000092 -0.000000080 33 1 0.000001225 -0.000000853 0.000000820 34 1 -0.000000164 0.000000919 -0.000000422 35 1 0.000001653 0.000001593 0.000000058 36 1 0.000000398 -0.000000564 0.000000378 37 1 -0.000001644 0.000000266 -0.000000756 38 1 -0.000001567 0.000000198 -0.000000664 39 1 -0.000001472 0.000000113 -0.000000574 40 1 0.000000284 -0.000000524 0.000000309 41 1 0.000000216 -0.000000385 0.000000181 42 1 0.000000585 -0.000000984 0.000000593 43 1 -0.000000104 -0.000001241 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000666 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 0.000000073 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 125 145 DE= -1.32D-11 DEPred=-4.57D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00264 0.00393 0.00398 0.00871 Eigenvalues --- 0.01231 0.01420 0.01566 0.01659 0.01827 Eigenvalues --- 0.01887 0.01972 0.02002 0.02043 0.02121 Eigenvalues --- 0.02132 0.02148 0.02174 0.02184 0.02212 Eigenvalues --- 0.02227 0.02237 0.02260 0.02339 0.02447 Eigenvalues --- 0.02489 0.02558 0.02597 0.02631 0.02831 Eigenvalues --- 0.03124 0.03835 0.04723 0.05325 0.05683 Eigenvalues --- 0.05733 0.05942 0.06640 0.06817 0.07604 Eigenvalues --- 0.08058 0.08530 0.09233 0.10343 0.12492 Eigenvalues --- 0.13155 0.14639 0.15582 0.15831 0.15901 Eigenvalues --- 0.15965 0.15999 0.16001 0.16019 0.16102 Eigenvalues --- 0.16515 0.17517 0.19439 0.20478 0.21255 Eigenvalues --- 0.22023 0.22582 0.22886 0.22961 0.23973 Eigenvalues --- 0.24096 0.24304 0.24408 0.24713 0.24994 Eigenvalues --- 0.25420 0.25854 0.26249 0.27508 0.28833 Eigenvalues --- 0.29370 0.29853 0.31014 0.31922 0.32475 Eigenvalues --- 0.33198 0.34302 0.34426 0.34969 0.35165 Eigenvalues --- 0.35280 0.35334 0.35393 0.35442 0.35475 Eigenvalues --- 0.35539 0.35637 0.35782 0.35815 0.35997 Eigenvalues --- 0.36057 0.36279 0.36963 0.40704 0.42493 Eigenvalues --- 0.42765 0.43863 0.45104 0.46080 0.46649 Eigenvalues --- 0.46930 0.47872 0.48443 0.49560 0.50491 Eigenvalues --- 0.51584 0.51799 0.51950 0.53046 0.54010 Eigenvalues --- 0.54950 0.56742 0.57535 0.59180 0.60845 Eigenvalues --- 0.65085 0.68275 1.33070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.33014518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.86738153D-03 Quartic linear search produced a step of -0.47020. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 -0.00000 -0.00000 -0.00000 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2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 0.00000 2.02737 A46 2.14872 0.00000 -0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 -0.00000 0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 -0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 -0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 -0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00000 0.00000 3.12657 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0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 -0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 -0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 -0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 -0.00000 -0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 -0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 -0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 -0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 -0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 -0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 -0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 -0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 -0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 0.00000 0.00001 -0.00000 0.00000 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-0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.565596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714818 5.283731 7.309058 2 9 0 -1.130377 7.886300 3.768926 3 9 0 3.826253 9.716513 3.933255 4 8 0 3.137651 5.680850 4.877204 5 1 0 3.380827 5.430047 3.960014 6 7 0 5.335960 7.391611 0.973725 7 7 0 4.510262 5.992801 2.527549 8 7 0 5.002905 7.110392 3.114386 9 7 0 2.012575 7.549083 8.470225 10 7 0 -0.431800 9.366586 15.445795 11 6 0 4.730252 6.212084 1.245473 12 6 0 5.485300 7.930080 2.170497 13 6 0 4.930811 7.266227 4.557775 14 6 0 3.525323 6.992676 5.056352 15 6 0 2.377720 8.046680 4.914703 16 6 0 1.039999 7.523719 4.556913 17 6 0 0.084622 8.353348 4.103958 18 6 0 0.277534 9.784782 4.203515 19 6 0 1.553412 10.216483 4.185621 20 6 0 2.587013 9.398805 4.376356 21 6 0 3.030344 7.621057 6.288092 22 6 0 2.280740 6.932599 7.358751 23 6 0 1.075169 5.487429 8.887483 24 6 0 1.326175 6.745625 9.353967 25 6 0 0.940858 7.293137 10.667806 26 6 0 0.253375 6.519225 11.609354 27 6 0 -0.101833 7.047234 12.837615 28 6 0 0.228719 8.370368 13.146679 29 6 0 0.915498 9.153474 12.215200 30 6 0 1.265655 8.614954 10.988946 31 6 0 -0.136858 8.921814 14.418778 32 1 0 4.443844 5.496620 0.488051 33 1 0 5.924461 8.890476 2.396123 34 1 0 0.834947 6.468734 4.676334 35 1 0 -0.580587 10.403733 4.459099 36 1 0 3.635163 8.426716 6.690381 37 1 0 0.561141 4.674039 9.376895 38 1 0 -0.009938 5.491690 11.387322 39 1 0 -0.634209 6.439759 13.560140 40 1 0 1.171475 10.178993 12.455099 41 1 0 1.797491 9.215131 10.261737 42 1 0 5.269815 8.266262 4.808499 43 1 0 5.592496 6.534132 5.027349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234600 0.000000 3 F 5.958503 5.286291 0.000000 4 O 2.845359 4.930350 4.201403 0.000000 5 H 3.743407 5.140103 4.309630 0.981466 0.000000 6 N 7.595543 7.061968 4.055022 4.795458 4.072861 7 N 5.583916 6.078089 4.038553 2.739024 1.908997 8 N 5.634135 6.216721 2.974378 2.937736 2.483905 9 N 2.562965 5.665164 5.345210 4.203081 5.167633 10 N 9.353297 11.791036 12.279741 11.748223 12.726179 11 C 6.835331 6.596801 4.508038 4.001007 3.130696 12 C 6.901051 6.806180 3.008504 4.230456 3.725768 13 C 4.673592 6.143678 2.759343 2.414721 2.476151 14 C 3.357545 4.912390 2.961619 1.379591 1.914327 15 C 3.715677 3.693951 2.418643 2.485166 2.960477 16 C 3.612095 2.337290 3.600070 2.810497 3.196753 17 C 4.727870 1.344100 3.985870 4.130513 4.408103 18 C 5.654170 2.403189 3.559650 5.047413 5.352891 19 C 5.840715 3.578564 2.340826 4.853871 5.128384 20 C 5.127894 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908479 3.875471 23 C 1.715246 6.067837 7.070925 4.513710 5.440524 24 C 2.543586 6.207130 6.667884 4.945361 5.920057 25 C 3.989726 7.227476 7.717022 6.399721 7.376925 26 C 4.706889 8.078117 9.050447 7.371822 8.335447 27 C 6.080715 9.165318 10.091706 8.702263 9.672436 28 C 6.768577 9.488083 9.982060 9.169493 10.147714 29 C 6.299528 8.782419 8.796596 8.416844 9.385620 30 C 4.984011 7.642028 7.586360 7.033258 8.001467 31 C 8.198321 10.746103 11.237615 10.595654 11.573776 32 H 7.349764 6.895408 5.482549 4.583093 3.631661 33 H 7.407201 7.256976 2.729027 4.921765 4.570601 34 H 3.018219 2.587543 4.477516 2.442040 2.841390 35 H 6.293296 2.667598 4.490994 6.025424 6.378044 36 H 3.734814 5.615811 3.049891 3.327898 4.061972 37 H 2.445127 6.680507 8.106831 5.281978 6.153437 38 H 4.432862 8.064086 9.387683 7.233583 8.164925 39 H 6.777194 9.909921 11.104492 9.497170 10.454782 40 H 7.123241 9.273865 8.937760 9.029044 9.979991 41 H 4.917423 7.245330 6.664603 6.578781 7.519676 42 H 5.271270 6.495194 2.225567 3.351894 3.511740 43 H 4.669698 6.972017 3.800553 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703770 14.236836 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889107 12.317390 14 C 4.483904 2.892179 2.443018 3.775252 11.368149 15 C 4.971077 3.803244 3.318038 3.608693 10.979046 16 C 5.595710 4.301715 4.237493 4.032438 11.141369 17 C 6.188687 5.257712 5.168530 4.840262 11.398711 18 C 6.461152 5.924860 5.537842 5.119915 11.272396 19 C 5.709978 5.415871 4.763859 5.067907 11.465379 20 C 4.812840 4.326412 3.558923 4.528931 11.473742 21 C 5.797499 4.356955 3.771496 2.408888 9.944689 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187372 7.245966 7.168666 2.302879 7.767256 24 C 9.312579 7.570016 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043774 9.750487 3.742930 4.826511 27 C 13.055269 11.343752 10.981963 4.878183 3.505835 28 C 13.237170 11.694031 11.181560 5.072068 2.591268 29 C 12.207186 10.805682 10.183609 4.219299 3.506762 30 C 10.879733 9.433896 8.845306 2.835123 4.828024 31 C 14.596668 13.098709 12.549410 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129287 7.348258 14.523177 34 H 5.900859 4.283892 4.497031 4.116743 11.224237 35 H 7.498416 7.007422 6.620403 5.564409 11.036544 36 H 6.053454 4.900909 4.048601 2.563371 9.699527 37 H 10.039788 8.015499 8.055067 3.345832 7.735468 38 H 11.858807 9.958860 9.807663 4.102789 5.627077 39 H 13.963050 12.181273 11.888675 5.843227 3.487547 40 H 12.527346 11.279538 10.552019 4.848000 3.489235 41 H 10.105105 8.806827 8.111056 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119043 43 H 4.151258 2.777278 2.083056 5.069453 12.363614 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147447 2.693470 1.564602 0.000000 16 C 5.128741 5.061700 3.899322 2.590035 1.480202 17 C 5.859848 5.751934 4.987316 3.820590 2.451459 18 C 6.429687 5.890153 5.302981 4.367072 2.817369 19 C 5.896778 4.974747 4.499926 3.878084 2.432918 20 C 4.954905 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870356 2.617946 2.687741 23 C 8.502063 8.398434 6.064360 4.790260 4.901977 24 C 8.810226 8.384718 6.022282 4.833920 4.744002 25 C 10.213155 9.657220 7.297460 6.185318 5.977507 26 C 11.293661 10.883730 8.494774 7.339730 7.187788 27 C 12.586670 12.074058 9.691811 8.585295 8.361794 28 C 12.905839 12.177934 9.853835 8.844152 8.514012 29 C 11.980777 11.102965 8.849892 7.920186 7.527306 30 C 10.616613 9.799974 7.524120 6.552370 6.201294 31 C 14.302705 13.513423 11.209890 10.236610 9.869975 32 H 1.080558 3.136397 4.464448 4.894000 5.510619 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197122 5.480925 4.174465 2.767139 2.219658 35 H 7.490148 6.939139 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208761 37 H 9.266450 9.315649 7.002669 5.729708 5.880971 38 H 11.218086 11.004238 8.614098 7.404878 7.356879 39 H 13.434296 13.015123 10.615794 9.482713 9.295025 40 H 12.411970 11.377159 9.218707 8.392538 7.928390 41 H 9.945471 8.984401 6.793460 5.917833 5.503882 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739514 4.074939 3.652115 2.647955 22 C 3.120762 4.175541 4.701414 4.624030 3.882094 23 C 4.785556 5.663637 6.406482 6.685819 6.159123 24 C 4.868167 5.629282 6.071514 6.229791 5.779766 25 C 6.116045 6.703827 6.959551 7.137219 6.835643 26 C 7.166917 7.728095 8.093880 8.394737 8.127368 27 C 8.372624 8.832749 9.065637 9.361676 9.184372 28 C 8.669433 9.043885 9.054454 9.244647 9.139902 29 C 7.830770 8.192851 8.061801 8.124718 8.018829 30 C 6.527845 6.990446 6.956073 6.995207 6.788723 31 C 10.029758 10.332847 10.260021 10.452305 10.416201 32 H 5.678990 6.343381 7.039257 6.656105 5.813242 33 H 5.513166 6.108103 5.996185 4.905779 3.913857 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393326 4.393464 3.716286 2.719980 37 H 5.619805 6.447344 7.277636 7.658499 7.171677 38 H 7.203193 7.825945 8.373790 8.753983 8.435837 39 H 9.221499 9.674602 9.978321 10.340742 10.172223 40 H 8.333613 8.617180 8.309223 8.278378 8.238844 41 H 5.998307 6.449406 6.271908 6.162910 5.940942 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228931 32 H 6.336536 7.344901 9.049779 9.480735 10.914476 33 H 5.013458 6.460470 8.788294 8.611400 9.788183 34 H 2.957259 3.082345 4.330640 4.711499 6.048851 35 H 4.911957 5.352004 6.820715 6.401346 7.109054 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477274 6.206925 7.349715 43 H 3.055405 4.069637 6.033445 6.079955 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647951 12.780760 11.405861 33 H 11.075544 12.195840 12.177292 11.026021 9.778394 34 H 6.957552 8.235212 8.702325 8.003050 6.681380 35 H 8.179917 9.038519 8.958995 7.997407 7.017638 36 H 6.266682 7.325066 7.300056 6.200675 4.911991 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736905 9.744164 8.637502 7.372435 43 H 8.475212 9.679303 9.902797 8.966630 7.654541 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093425 5.613453 6.080078 0.000000 35 H 10.079097 8.068078 6.990098 4.187498 0.000000 36 H 8.614023 6.907121 4.888416 3.966269 5.163310 37 H 6.629583 9.734658 9.760877 5.038966 7.636600 38 H 4.579474 11.774137 11.296482 6.834164 8.511996 39 H 2.673054 14.055449 13.177915 9.004514 9.926979 40 H 2.673625 13.260591 11.199740 8.624875 8.188788 41 H 4.594424 10.786818 8.888485 6.298088 6.382683 42 H 11.046236 5.198020 2.576386 4.787132 6.238435 43 H 11.257241 4.795942 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630414 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509394 6.336589 4.950424 4.296916 0.000000 41 H 4.093070 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479700 8.880031 10.713768 8.883999 43 H 3.190408 6.906014 8.539508 10.563583 9.380934 41 42 43 41 H 0.000000 42 H 6.534156 0.000000 43 H 6.999188 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136001296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000020 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2232 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2469 2412. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001114 0.000000082 -0.000000463 2 9 0.000000621 0.000001986 -0.000000420 3 9 0.000001334 -0.000000245 0.000000626 4 8 -0.000000560 -0.000000111 -0.000000177 5 1 -0.000000500 -0.000000044 -0.000000207 6 7 0.000000790 -0.000000391 0.000000354 7 7 0.000000001 -0.000000216 0.000000105 8 7 0.000000319 -0.000000646 0.000000344 9 7 -0.000000311 -0.000000158 0.000000018 10 7 -0.000000515 -0.000000251 0.000000042 11 6 0.000000197 -0.000000199 0.000000170 12 6 0.000000824 -0.000000668 0.000000661 13 6 0.000000235 -0.000000801 0.000000294 14 6 0.000000081 -0.000000311 0.000000067 15 6 0.000000495 0.000000317 0.000000183 16 6 0.000000318 0.000000862 -0.000000180 17 6 0.000000695 0.000001416 -0.000000231 18 6 0.000001367 0.000001305 0.000000093 19 6 0.000001555 0.000000659 0.000000362 20 6 0.000001212 0.000000306 0.000000297 21 6 0.000000131 -0.000000262 0.000000143 22 6 -0.000000369 -0.000000133 -0.000000097 23 6 -0.000001144 0.000000150 -0.000000468 24 6 -0.000000746 -0.000000083 -0.000000336 25 6 -0.000000669 -0.000000121 -0.000000233 26 6 -0.000001247 0.000000053 -0.000000433 27 6 -0.000001069 0.000000111 -0.000000403 28 6 -0.000000595 -0.000000168 -0.000000087 29 6 -0.000000174 -0.000000420 0.000000180 30 6 -0.000000085 -0.000000266 0.000000109 31 6 -0.000000429 -0.000000401 -0.000000437 32 1 0.000000031 0.000000081 -0.000000030 33 1 0.000001244 -0.000000867 0.000000768 34 1 -0.000000172 0.000000942 -0.000000380 35 1 0.000001601 0.000001618 0.000000076 36 1 0.000000389 -0.000000589 0.000000354 37 1 -0.000001614 0.000000296 -0.000000739 38 1 -0.000001598 0.000000210 -0.000000691 39 1 -0.000001493 0.000000110 -0.000000636 40 1 0.000000334 -0.000000529 0.000000279 41 1 0.000000231 -0.000000411 0.000000213 42 1 0.000000601 -0.000001028 0.000000575 43 1 -0.000000201 -0.000001185 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000033 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 125 146 DE= -3.09D-11 DEPred=-5.57D-12 R= 5.56D+00 Trust test= 5.56D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00150 0.00260 0.00391 0.00420 0.00878 Eigenvalues --- 0.01233 0.01419 0.01566 0.01659 0.01827 Eigenvalues --- 0.01887 0.01973 0.02005 0.02046 0.02121 Eigenvalues --- 0.02133 0.02150 0.02173 0.02183 0.02212 Eigenvalues --- 0.02227 0.02237 0.02261 0.02339 0.02447 Eigenvalues --- 0.02490 0.02558 0.02597 0.02632 0.02829 Eigenvalues --- 0.03133 0.03835 0.04787 0.05314 0.05686 Eigenvalues --- 0.05733 0.05944 0.06644 0.06817 0.07604 Eigenvalues --- 0.08058 0.08528 0.09234 0.10327 0.12486 Eigenvalues --- 0.13161 0.14637 0.15576 0.15828 0.15900 Eigenvalues --- 0.15965 0.16000 0.16002 0.16020 0.16100 Eigenvalues --- 0.16502 0.17515 0.19404 0.20479 0.21254 Eigenvalues --- 0.22022 0.22592 0.22885 0.22964 0.23973 Eigenvalues --- 0.24096 0.24304 0.24399 0.24713 0.24994 Eigenvalues --- 0.25418 0.25854 0.26250 0.27485 0.28831 Eigenvalues --- 0.29341 0.29856 0.30996 0.31918 0.32489 Eigenvalues --- 0.33198 0.34304 0.34423 0.34969 0.35163 Eigenvalues --- 0.35280 0.35336 0.35389 0.35442 0.35475 Eigenvalues --- 0.35537 0.35636 0.35781 0.35816 0.35999 Eigenvalues --- 0.36055 0.36284 0.36965 0.40857 0.42549 Eigenvalues --- 0.42766 0.43848 0.45099 0.46096 0.46726 Eigenvalues --- 0.46949 0.47868 0.48448 0.49560 0.50418 Eigenvalues --- 0.51598 0.51796 0.51927 0.53056 0.54008 Eigenvalues --- 0.54868 0.56800 0.57524 0.59204 0.60840 Eigenvalues --- 0.65096 0.68274 1.33007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.93084809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.50114971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21164 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 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0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00000 -0.00000 0.04939 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 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0.00000 0.00001 0.00001 1.23577 D78 -1.93213 -0.00000 0.00000 0.00001 0.00001 -1.93212 D79 -2.69643 -0.00000 0.00000 0.00001 0.00001 -2.69642 D80 0.41888 -0.00000 0.00000 0.00001 0.00001 0.41889 D81 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14115 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13151 -0.00000 0.00000 -0.00007 -0.00007 -3.13158 D86 0.01010 -0.00000 0.00000 -0.00007 -0.00007 0.01003 D87 0.01004 -0.00000 0.00000 -0.00007 -0.00007 0.00997 D88 -3.13153 -0.00000 0.00000 -0.00007 -0.00007 -3.13160 D89 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00001 -0.00001 0.00125 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00046 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000039 0.000004 NO Predicted change in Energy=-1.930990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714858 5.283724 7.309071 2 9 0 -1.130383 7.886274 3.768945 3 9 0 3.826239 9.716516 3.933247 4 8 0 3.137664 5.680853 4.877208 5 1 0 3.380843 5.430047 3.960019 6 7 0 5.335937 7.391617 0.973716 7 7 0 4.510270 5.992800 2.527550 8 7 0 5.002904 7.110400 3.114380 9 7 0 2.012582 7.549087 8.470226 10 7 0 -0.431822 9.366591 15.445785 11 6 0 4.730247 6.212083 1.245471 12 6 0 5.485280 7.930092 2.170485 13 6 0 4.930814 7.266239 4.557768 14 6 0 3.525330 6.992682 5.056351 15 6 0 2.377719 8.046678 4.914706 16 6 0 1.040000 7.523708 4.556923 17 6 0 0.084616 8.353330 4.103969 18 6 0 0.277519 9.784765 4.203521 19 6 0 1.553396 10.216473 4.185620 20 6 0 2.587002 9.398802 4.376353 21 6 0 3.030351 7.621062 6.288092 22 6 0 2.280756 6.932601 7.358756 23 6 0 1.075205 5.487422 8.887495 24 6 0 1.326190 6.745624 9.353971 25 6 0 0.940864 7.293138 10.667806 26 6 0 0.253315 6.519248 11.609324 27 6 0 -0.101899 7.047257 12.837582 28 6 0 0.228710 8.370371 13.146674 29 6 0 0.915552 9.153456 12.215224 30 6 0 1.265717 8.614935 10.988973 31 6 0 -0.136875 8.921817 14.418770 32 1 0 4.443842 5.496613 0.488054 33 1 0 5.924430 8.890494 2.396103 34 1 0 0.834953 6.468723 4.676350 35 1 0 -0.580603 10.403713 4.459108 36 1 0 3.635167 8.426726 6.690377 37 1 0 0.561193 4.674025 9.376913 38 1 0 -0.010049 5.491731 11.387268 39 1 0 -0.634327 6.439799 13.560084 40 1 0 1.171572 10.178959 12.455145 41 1 0 1.797601 9.215096 10.261786 42 1 0 5.269815 8.266276 4.808488 43 1 0 5.592505 6.534148 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234611 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845355 4.930350 4.201401 0.000000 5 H 3.743403 5.140109 4.309630 0.981466 0.000000 6 N 7.595535 7.061960 4.055017 4.795453 4.072856 7 N 5.583912 6.078098 4.038557 2.739025 1.908996 8 N 5.634130 6.216723 2.974378 2.937735 2.483902 9 N 2.562964 5.665153 5.345211 4.203080 5.167633 10 N 9.353296 11.791010 12.279743 11.748221 12.726178 11 C 6.835325 6.596803 4.508039 4.001005 3.130693 12 C 6.901045 6.806173 3.008498 4.230453 3.725763 13 C 4.673586 6.143679 2.759343 2.414721 2.476149 14 C 3.357543 4.912391 2.961618 1.379591 1.914327 15 C 3.715680 3.693951 2.418643 2.485166 2.960480 16 C 3.612102 2.337290 3.600070 2.810496 3.196757 17 C 4.727880 1.344100 3.985871 4.130512 4.408108 18 C 5.654180 2.403188 3.559651 5.047412 5.352894 19 C 5.840722 3.578563 2.340826 4.853869 5.128385 20 C 5.127898 4.059019 1.353881 3.791732 4.068726 21 C 2.869855 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676838 2.908477 3.875471 23 C 1.715246 6.067838 7.070927 4.513707 5.440522 24 C 2.543585 6.207121 6.667885 4.945359 5.920055 25 C 3.989726 7.227459 7.717023 6.399720 7.376925 26 C 4.706888 8.078052 9.050440 7.371822 8.335446 27 C 6.080714 9.165256 10.091700 8.702263 9.672435 28 C 6.768576 9.488060 9.982062 9.169492 10.147713 29 C 6.299527 8.782439 8.796606 8.416841 9.385619 30 C 4.984011 7.642057 7.586371 7.033255 8.001466 31 C 8.198320 10.746078 11.237616 10.595652 11.573775 32 H 7.349759 6.895412 5.482551 4.583091 3.631658 33 H 7.407195 7.256965 2.729016 4.921762 4.570597 34 H 3.018224 2.587543 4.477516 2.442040 2.841396 35 H 6.293308 2.667599 4.490994 6.025423 6.378048 36 H 3.734813 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680515 8.106833 5.281974 6.153433 38 H 4.432861 8.063983 9.387670 7.233584 8.164924 39 H 6.777192 9.909832 11.104482 9.497170 10.454781 40 H 7.123240 9.273913 8.937777 9.029041 9.979990 41 H 4.917424 7.245401 6.664623 6.578778 7.519675 42 H 5.271266 6.495197 2.225569 3.351895 3.511738 43 H 4.669688 6.972017 3.800554 2.603247 2.692520 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201655 6.631431 6.149761 0.000000 10 N 15.703769 14.236838 13.663462 7.611627 0.000000 11 C 1.353518 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605110 13 C 3.609055 2.433165 1.453565 4.889111 12.317397 14 C 4.483900 2.892181 2.443017 3.775253 11.368150 15 C 4.971073 3.803250 3.318040 3.608689 10.979040 16 C 5.595704 4.301722 4.237495 4.032430 11.141355 17 C 6.188680 5.257720 5.168532 4.840254 11.398693 18 C 6.461144 5.924868 5.537844 5.119909 11.272380 19 C 5.709970 5.415877 4.763859 5.067904 11.465370 20 C 4.812834 4.326418 3.558925 4.528929 11.473738 21 C 5.797496 4.356957 3.771497 2.408888 9.944690 22 C 7.093205 5.403195 5.045436 1.298976 8.870312 23 C 9.187366 7.245964 7.168663 2.302880 7.767255 24 C 9.312575 7.570015 7.251467 1.377567 6.860778 25 C 10.644330 8.983057 8.578334 2.458343 5.386330 26 C 11.819908 10.043776 9.750494 3.742930 4.826511 27 C 13.055266 11.343754 10.981970 4.878183 3.505835 28 C 13.237169 11.694033 11.181564 5.072068 2.591268 29 C 12.207186 10.805683 10.183609 4.219299 3.506761 30 C 10.879732 9.433896 8.845304 2.835123 4.828023 31 C 14.596666 13.098711 12.549414 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348258 14.523182 34 H 5.900855 4.283900 4.497034 4.116732 11.224219 35 H 7.498408 7.007430 6.620405 5.564402 11.036523 36 H 6.053452 4.900911 4.048601 2.563376 9.699532 37 H 10.039781 8.015495 8.055063 3.345832 7.735468 38 H 11.858803 9.958864 9.807674 4.102790 5.627077 39 H 13.963047 12.181277 11.888684 5.843227 3.487548 40 H 12.527347 11.279538 10.552016 4.848000 3.489233 41 H 10.105105 8.806826 8.111050 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953004 12.119053 43 H 4.151261 2.777275 2.083056 5.069457 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612252 1.516181 0.000000 15 C 4.728997 4.147443 2.693471 1.564603 0.000000 16 C 5.128742 5.061694 3.899324 2.590035 1.480202 17 C 5.859850 5.751927 4.987318 3.820590 2.451459 18 C 6.429689 5.890146 5.302982 4.367072 2.817369 19 C 5.896779 4.974739 4.499926 3.878083 2.432917 20 C 4.954907 3.927210 3.173987 2.670631 1.470328 21 C 5.504806 4.803838 2.594548 1.468690 1.579008 22 C 6.625059 6.179168 3.870356 2.617946 2.687740 23 C 8.502058 8.398430 6.064359 4.790260 4.901978 24 C 8.810223 8.384716 6.022285 4.833920 4.743998 25 C 10.213153 9.657220 7.297465 6.185319 5.977502 26 C 11.293658 10.883732 8.494789 7.339733 7.187770 27 C 12.586667 12.074061 9.691825 8.585297 8.361777 28 C 12.905838 12.177935 9.853842 8.844153 8.514006 29 C 11.980778 11.102964 8.849890 7.920186 7.527313 30 C 10.616614 9.799972 7.524115 6.552370 6.201304 31 C 14.302704 13.513425 11.209896 10.236611 9.869969 32 H 1.080558 3.136397 4.464448 4.893999 5.510622 33 H 3.150224 1.079874 2.880673 4.053923 4.431089 34 H 5.197125 5.480921 4.174466 2.767140 2.219658 35 H 7.490150 6.939131 6.342650 5.371268 3.809837 36 H 5.979201 4.909072 2.751990 2.176829 2.208760 37 H 9.266444 9.315643 7.002665 5.729706 5.880973 38 H 11.218082 11.004242 8.614121 7.404881 7.356850 39 H 13.434292 13.015127 10.615813 9.482716 9.295001 40 H 12.411972 11.377157 9.218698 8.392537 7.928406 41 H 9.945473 8.984396 6.793445 5.917831 5.503908 42 H 4.148003 2.668053 1.085291 2.174098 2.902366 43 H 3.892270 3.181477 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766302 2.373875 1.347053 0.000000 20 C 2.437581 2.725646 2.347882 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652115 2.647955 22 C 3.120761 4.175540 4.701415 4.624031 3.882095 23 C 4.785557 5.663640 6.406487 6.685823 6.159126 24 C 4.868160 5.629275 6.071509 6.229789 5.779765 25 C 6.116035 6.703814 6.959541 7.137214 6.835640 26 C 7.166880 7.728044 8.093831 8.394704 8.127349 27 C 8.372589 8.832701 9.065590 9.361644 9.184354 28 C 8.669420 9.043868 9.054440 9.244640 9.139898 29 C 7.830781 8.192869 8.061825 8.124739 8.018843 30 C 6.527862 6.990473 6.956105 6.995233 6.788739 31 C 10.029744 10.332829 10.260006 10.452297 10.416197 32 H 5.678993 6.343385 7.039261 6.656107 5.813244 33 H 5.513157 6.108091 5.996172 4.905765 3.913846 34 H 1.081342 2.107693 3.395649 3.847416 3.427104 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478787 4.393325 4.393464 3.716285 2.719980 37 H 5.619809 6.447352 7.277645 7.658506 7.171682 38 H 7.203134 7.825864 8.373712 8.753929 8.435805 39 H 9.221449 9.674533 9.978253 10.340695 10.172197 40 H 8.333641 8.617223 8.309273 8.278420 8.238869 41 H 5.998351 6.449470 6.271981 6.162969 5.940978 42 H 4.301863 5.233566 5.253076 4.242995 2.943950 43 H 4.682502 5.873575 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424653 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588191 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024652 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777032 2.419864 28 C 7.446530 6.306986 5.212346 4.269527 2.795063 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127836 3.772777 2.484193 1.398508 31 C 8.822200 7.723064 6.622629 5.703382 4.228930 32 H 6.336536 7.344900 9.049774 9.480731 10.914473 33 H 5.013454 6.460466 8.788291 8.611399 9.788184 34 H 2.957257 3.082341 4.330637 4.711488 6.048836 35 H 4.911957 5.352005 6.820721 6.401341 7.109042 36 H 1.084771 2.124516 4.474399 3.905408 4.936014 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307114 4.853123 2.725190 2.737166 2.160307 39 H 8.228434 6.870010 5.065828 4.650650 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038080 2.672948 2.143076 42 H 2.760566 4.149341 6.477274 6.206929 7.349723 43 H 3.055405 4.069635 6.033441 6.079956 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383325 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718192 32 H 11.928493 13.250627 13.647948 12.780761 11.405863 33 H 11.075549 12.195846 12.177295 11.026021 9.778392 34 H 6.957512 8.235175 8.702309 8.003056 6.681391 35 H 8.179858 9.038462 8.958977 7.997435 7.017675 36 H 6.266693 7.325076 7.300061 6.200676 4.911990 37 H 2.912610 4.248312 5.290048 5.314779 4.315769 38 H 1.083725 2.128734 3.382171 3.866584 3.397149 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145855 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629528 9.736923 9.744174 8.637501 7.372432 43 H 8.475237 9.679326 9.902805 8.966621 7.654528 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093407 5.613457 6.080072 0.000000 35 H 10.079077 8.068083 6.990084 4.187498 0.000000 36 H 8.614028 6.907122 4.888414 3.966267 5.163309 37 H 6.629582 9.734651 9.760872 5.038966 7.636611 38 H 4.579474 11.774126 11.296489 6.834102 8.511903 39 H 2.673054 14.055439 13.177924 9.004463 9.926896 40 H 2.673624 13.260595 11.199737 8.624894 8.188848 41 H 4.594423 10.786823 8.888479 6.298122 6.382769 42 H 11.046246 5.198020 2.576387 4.787134 6.238437 43 H 11.257249 4.795941 3.547670 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630428 2.244212 0.000000 39 H 8.328826 4.695332 2.451466 0.000000 40 H 6.509391 6.336590 4.950424 4.296916 0.000000 41 H 4.093060 4.788844 4.289260 4.949275 2.476240 42 H 2.497864 7.479699 8.880057 10.713792 8.883992 43 H 3.190408 6.906006 8.539549 10.563617 9.380913 41 42 43 41 H 0.000000 42 H 6.534140 0.000000 43 H 6.999155 1.775469 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138480824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000058 -0.000040 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1769 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2011 753. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001149 -0.000000103 -0.000000443 2 9 0.000000591 0.000001938 -0.000000426 3 9 0.000001503 -0.000000135 0.000000540 4 8 -0.000000189 -0.000000116 -0.000000515 5 1 -0.000000665 -0.000000001 0.000000078 6 7 0.000001002 -0.000000142 0.000000293 7 7 -0.000000044 -0.000000181 -0.000000045 8 7 0.000000441 -0.000000496 0.000000273 9 7 -0.000000273 -0.000000210 0.000000058 10 7 -0.000000373 -0.000000557 -0.000000571 11 6 0.000000049 -0.000000450 0.000000419 12 6 0.000000809 -0.000000811 0.000000570 13 6 0.000000063 -0.000000732 0.000000275 14 6 -0.000000507 -0.000000496 0.000000279 15 6 0.000000746 0.000000378 -0.000000073 16 6 0.000000153 0.000001147 -0.000000209 17 6 0.000000865 0.000001006 -0.000000109 18 6 0.000001521 0.000001421 0.000000096 19 6 0.000001614 0.000001034 0.000000275 20 6 0.000000769 -0.000000084 0.000000573 21 6 0.000000352 -0.000000268 0.000000093 22 6 -0.000000485 -0.000000191 -0.000000029 23 6 -0.000001057 0.000000361 -0.000000816 24 6 -0.000000773 0.000000064 -0.000000068 25 6 -0.000000618 0.000000052 -0.000000247 26 6 -0.000000998 0.000000127 -0.000000885 27 6 -0.000001214 0.000000041 -0.000000152 28 6 -0.000000678 -0.000000378 -0.000000094 29 6 -0.000000035 -0.000000054 0.000000119 30 6 -0.000000205 -0.000000855 -0.000000204 31 6 -0.000000645 0.000000116 0.000000591 32 1 0.000000021 0.000000069 -0.000000062 33 1 0.000001203 -0.000000911 0.000000870 34 1 -0.000000162 0.000000956 -0.000000442 35 1 0.000001590 0.000001571 0.000000070 36 1 0.000000397 -0.000000561 0.000000464 37 1 -0.000001646 0.000000279 -0.000000715 38 1 -0.000001534 0.000000154 -0.000000656 39 1 -0.000001440 0.000000127 -0.000000564 40 1 0.000000268 -0.000000522 0.000000323 41 1 0.000000215 -0.000000382 0.000000152 42 1 0.000000573 -0.000000927 0.000000602 43 1 -0.000000055 -0.000001277 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000100 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 125 147 DE= 7.23D-11 DEPred=-1.93D-11 R=-3.74D+00 Trust test=-3.74D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00192 0.00264 0.00395 0.00415 0.00874 Eigenvalues --- 0.01232 0.01421 0.01566 0.01660 0.01827 Eigenvalues --- 0.01887 0.01973 0.02003 0.02044 0.02121 Eigenvalues --- 0.02132 0.02149 0.02174 0.02184 0.02212 Eigenvalues --- 0.02227 0.02237 0.02261 0.02340 0.02447 Eigenvalues --- 0.02489 0.02558 0.02597 0.02631 0.02832 Eigenvalues --- 0.03134 0.03835 0.04753 0.05326 0.05684 Eigenvalues --- 0.05731 0.05943 0.06643 0.06817 0.07605 Eigenvalues --- 0.08058 0.08531 0.09233 0.10349 0.12497 Eigenvalues --- 0.13158 0.14653 0.15586 0.15830 0.15901 Eigenvalues --- 0.15965 0.16000 0.16002 0.16020 0.16102 Eigenvalues --- 0.16525 0.17516 0.19451 0.20475 0.21259 Eigenvalues --- 0.22023 0.22592 0.22886 0.22972 0.23972 Eigenvalues --- 0.24096 0.24303 0.24412 0.24711 0.24994 Eigenvalues --- 0.25422 0.25853 0.26253 0.27510 0.28849 Eigenvalues --- 0.29383 0.29855 0.31022 0.31926 0.32484 Eigenvalues --- 0.33199 0.34305 0.34430 0.34969 0.35166 Eigenvalues --- 0.35282 0.35339 0.35394 0.35443 0.35475 Eigenvalues --- 0.35541 0.35637 0.35784 0.35820 0.35996 Eigenvalues --- 0.36066 0.36286 0.36963 0.40779 0.42532 Eigenvalues --- 0.42765 0.43869 0.45142 0.46087 0.46689 Eigenvalues --- 0.46937 0.47872 0.48445 0.49560 0.50551 Eigenvalues --- 0.51590 0.51807 0.52008 0.53052 0.54011 Eigenvalues --- 0.54992 0.56775 0.57554 0.59235 0.60853 Eigenvalues --- 0.65106 0.68274 1.33104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.93116103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.92272099D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21164 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 -0.00001 -0.00001 -0.10105 D76 3.01426 -0.00000 0.00000 -0.00001 -0.00001 3.01425 D77 1.23577 0.00000 0.00000 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D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.567169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714818 5.283730 7.309059 2 9 0 -1.130377 7.886295 3.768919 3 9 0 3.826252 9.716514 3.933258 4 8 0 3.137650 5.680850 4.877205 5 1 0 3.380826 5.430047 3.960014 6 7 0 5.335964 7.391613 0.973728 7 7 0 4.510261 5.992803 2.527550 8 7 0 5.002905 7.110394 3.114388 9 7 0 2.012572 7.549084 8.470225 10 7 0 -0.431794 9.366585 15.445798 11 6 0 4.730253 6.212087 1.245474 12 6 0 5.485303 7.930081 2.170500 13 6 0 4.930809 7.266228 4.557776 14 6 0 3.525322 6.992676 5.056352 15 6 0 2.377718 8.046679 4.914702 16 6 0 1.039998 7.523718 4.556911 17 6 0 0.084622 8.353345 4.103952 18 6 0 0.277532 9.784779 4.203507 19 6 0 1.553410 10.216483 4.185616 20 6 0 2.587011 9.398804 4.376354 21 6 0 3.030341 7.621058 6.288091 22 6 0 2.280737 6.932600 7.358751 23 6 0 1.075170 5.487429 8.887484 24 6 0 1.326173 6.745625 9.353967 25 6 0 0.940858 7.293137 10.667807 26 6 0 0.253370 6.519227 11.609353 27 6 0 -0.101835 7.047235 12.837615 28 6 0 0.228721 8.370368 13.146681 29 6 0 0.915504 9.153472 12.215203 30 6 0 1.265661 8.614952 10.988948 31 6 0 -0.136854 8.921814 14.418781 32 1 0 4.443845 5.496623 0.488052 33 1 0 5.924464 8.890476 2.396127 34 1 0 0.834946 6.468733 4.676333 35 1 0 -0.580590 10.403730 4.459088 36 1 0 3.635160 8.426717 6.690381 37 1 0 0.561144 4.674038 9.376898 38 1 0 -0.009947 5.491694 11.387319 39 1 0 -0.634214 6.439761 13.560139 40 1 0 1.171485 10.178990 12.455104 41 1 0 1.797499 9.215128 10.261740 42 1 0 5.269813 8.266263 4.808501 43 1 0 5.592495 6.534133 5.027351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845360 4.930349 4.201403 0.000000 5 H 3.743407 5.140100 4.309631 0.981466 0.000000 6 N 7.595544 7.061966 4.055023 4.795459 4.072863 7 N 5.583916 6.078084 4.038552 2.739024 1.908998 8 N 5.634136 6.216718 2.974377 2.937736 2.483906 9 N 2.562965 5.665167 5.345208 4.203081 5.167633 10 N 9.353297 11.791047 12.279739 11.748223 12.726180 11 C 6.835332 6.596797 4.508038 4.001008 3.130697 12 C 6.901052 6.806179 3.008506 4.230457 3.725769 13 C 4.673591 6.143676 2.759342 2.414721 2.476152 14 C 3.357545 4.912389 2.961619 1.379591 1.914327 15 C 3.715679 3.693951 2.418642 2.485167 2.960477 16 C 3.612097 2.337290 3.600070 2.810497 3.196751 17 C 4.727873 1.344100 3.985871 4.130512 4.408101 18 C 5.654174 2.403189 3.559650 5.047413 5.352888 19 C 5.840718 3.578564 2.340825 4.853872 5.128383 20 C 5.127895 4.059018 1.353881 3.791733 4.068724 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043028 4.676836 2.908479 3.875471 23 C 1.715246 6.067843 7.070924 4.513710 5.440524 24 C 2.543586 6.207136 6.667883 4.945361 5.920057 25 C 3.989726 7.227483 7.717020 6.399721 7.376926 26 C 4.706889 8.078121 9.050445 7.371822 8.335447 27 C 6.080716 9.165324 10.091704 8.702264 9.672436 28 C 6.768578 9.488092 9.982058 9.169493 10.147714 29 C 6.299528 8.782430 8.796595 8.416843 9.385619 30 C 4.984011 7.642039 7.586359 7.033257 8.001466 31 C 8.198322 10.746113 11.237613 10.595654 11.573777 32 H 7.349766 6.895402 5.482549 4.583094 3.631662 33 H 7.407202 7.256977 2.729030 4.921766 4.570603 34 H 3.018220 2.587543 4.477516 2.442039 2.841388 35 H 6.293301 2.667598 4.490993 6.025424 6.378042 36 H 3.734814 5.615811 3.049889 3.327898 4.061972 37 H 2.445127 6.680514 8.106831 5.281978 6.153437 38 H 4.432862 8.064087 9.387681 7.233584 8.164925 39 H 6.777194 9.909926 11.104490 9.497171 10.454782 40 H 7.123241 9.273879 8.937758 9.029043 9.979990 41 H 4.917423 7.245342 6.664602 6.578780 7.519675 42 H 5.271269 6.495193 2.225566 3.351894 3.511740 43 H 4.669698 6.972015 3.800553 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149758 0.000000 10 N 15.703770 14.236835 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605106 13 C 3.609055 2.433165 1.453565 4.889107 12.317388 14 C 4.483904 2.892178 2.443018 3.775252 11.368148 15 C 4.971078 3.803242 3.318037 3.608694 10.979048 16 C 5.595710 4.301712 4.237492 4.032439 11.141374 17 C 6.188685 5.257707 5.168527 4.840265 11.398720 18 C 6.461149 5.924855 5.537839 5.119919 11.272406 19 C 5.709976 5.415867 4.763857 5.067910 11.465386 20 C 4.812840 4.326409 3.558922 4.528931 11.473745 21 C 5.797500 4.356954 3.771496 2.408887 9.944689 22 C 7.093210 5.403194 5.045437 1.298976 8.870312 23 C 9.187373 7.245966 7.168665 2.302879 7.767257 24 C 9.312579 7.570015 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578331 2.458342 5.386331 26 C 11.819913 10.043774 9.750487 3.742930 4.826511 27 C 13.055270 11.343752 10.981963 4.878183 3.505835 28 C 13.237170 11.694030 11.181559 5.072068 2.591268 29 C 12.207185 10.805680 10.183607 4.219299 3.506762 30 C 10.879732 9.433895 8.845304 2.835123 4.828024 31 C 14.596667 13.098708 12.549409 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129287 7.348258 14.523176 34 H 5.900860 4.283891 4.497030 4.116743 11.224240 35 H 7.498413 7.007416 6.620400 5.564415 11.036558 36 H 6.053454 4.900909 4.048600 2.563371 9.699525 37 H 10.039790 8.015500 8.055067 3.345831 7.735469 38 H 11.858809 9.958861 9.807664 4.102789 5.627077 39 H 13.963051 12.181274 11.888674 5.843227 3.487547 40 H 12.527344 11.279536 10.552016 4.847999 3.489235 41 H 10.105104 8.806825 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119040 43 H 4.151258 2.777278 2.083055 5.069453 12.363612 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147448 2.693469 1.564603 0.000000 16 C 5.128739 5.061701 3.899322 2.590034 1.480202 17 C 5.859844 5.751934 4.987315 3.820589 2.451459 18 C 6.429682 5.890152 5.302980 4.367072 2.817369 19 C 5.896775 4.974746 4.499926 3.878085 2.432919 20 C 4.954903 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625061 6.179172 3.870356 2.617946 2.687741 23 C 8.502063 8.398435 6.064359 4.790260 4.901978 24 C 8.810226 8.384718 6.022282 4.833920 4.744003 25 C 10.213155 9.657220 7.297459 6.185317 5.977508 26 C 11.293662 10.883730 8.494773 7.339730 7.187789 27 C 12.586671 12.074058 9.691811 8.585295 8.361795 28 C 12.905839 12.177933 9.853834 8.844152 8.514014 29 C 11.980777 11.102964 8.849890 7.920185 7.527308 30 C 10.616612 9.799973 7.524118 6.552369 6.201296 31 C 14.302705 13.513421 11.209888 10.236609 9.869976 32 H 1.080558 3.136397 4.464448 4.894000 5.510618 33 H 3.150224 1.079874 2.880670 4.053928 4.431098 34 H 5.197122 5.480926 4.174464 2.767138 2.219658 35 H 7.490143 6.939137 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266451 9.315649 7.002667 5.729707 5.880972 38 H 11.218088 11.004239 8.614099 7.404878 7.356879 39 H 13.434296 13.015123 10.615793 9.482713 9.295025 40 H 12.411968 11.377157 9.218703 8.392536 7.928392 41 H 9.945469 8.984399 6.793457 5.917831 5.503884 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892270 3.181471 1.092836 2.117619 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639683 3.739515 4.074940 3.652117 2.647955 22 C 3.120763 4.175542 4.701417 4.624032 3.882095 23 C 4.785559 5.663642 6.406488 6.685823 6.159125 24 C 4.868169 5.629287 6.071519 6.229795 5.779767 25 C 6.116048 6.703832 6.959558 7.137224 6.835644 26 C 7.166919 7.728098 8.093884 8.394740 8.127368 27 C 8.372627 8.832754 9.065643 9.361680 9.184372 28 C 8.669437 9.043893 9.054463 9.244653 9.139903 29 C 7.830775 8.192860 8.061812 8.124726 8.018832 30 C 6.527850 6.990455 6.956084 6.995215 6.788726 31 C 10.029762 10.332855 10.260031 10.452311 10.416203 32 H 5.678988 6.343376 7.039251 6.656100 5.813239 33 H 5.513168 6.108104 5.996185 4.905780 3.913859 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393327 4.393465 3.716287 2.719980 37 H 5.619809 6.447350 7.277642 7.658504 7.171679 38 H 7.203193 7.825946 8.373791 8.753984 8.435836 39 H 9.221500 9.674606 9.978326 10.340745 10.172223 40 H 8.333619 8.617191 8.309236 8.278387 8.238847 41 H 5.998313 6.449417 6.271921 6.162919 5.940946 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511919 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336535 7.344902 9.049781 9.480735 10.914476 33 H 5.013458 6.460470 8.788294 8.611400 9.788182 34 H 2.957259 3.082345 4.330642 4.711501 6.048853 35 H 4.911959 5.352007 6.820723 6.401353 7.109063 36 H 1.084771 2.124515 4.474396 3.905404 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930397 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038078 2.672947 2.143075 42 H 2.760563 4.149338 6.477272 6.206923 7.349713 43 H 3.055406 4.069637 6.033444 6.079954 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250635 13.647951 12.780759 11.405861 33 H 11.075543 12.195839 12.177291 11.026019 9.778392 34 H 6.957553 8.235214 8.702328 8.003054 6.681384 35 H 8.179923 9.038527 8.959007 7.997422 7.017653 36 H 6.266681 7.325065 7.300055 6.200673 4.911989 37 H 2.912611 4.248314 5.290050 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629508 9.736904 9.744161 8.637498 7.372432 43 H 8.475212 9.679302 9.902795 8.966627 7.654538 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464203 4.165480 0.000000 34 H 10.093428 5.613453 6.080080 0.000000 35 H 10.079110 8.068072 6.990098 4.187498 0.000000 36 H 8.614021 6.907121 4.888416 3.966269 5.163313 37 H 6.629584 9.734660 9.760877 5.038969 7.636608 38 H 4.579475 11.774138 11.296482 6.834163 8.511999 39 H 2.673054 14.055450 13.177915 9.004515 9.926986 40 H 2.673625 13.260590 11.199737 8.624879 8.188806 41 H 4.594424 10.786817 8.888482 6.298093 6.382700 42 H 11.046233 5.198020 2.576385 4.787131 6.238435 43 H 11.257238 4.795942 3.547661 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630414 2.244215 0.000000 39 H 8.328812 4.695335 2.451466 0.000000 40 H 6.509392 6.336590 4.950424 4.296916 0.000000 41 H 4.093067 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479698 8.880031 10.713767 8.883994 43 H 3.190408 6.906012 8.539510 10.563583 9.380929 41 42 43 41 H 0.000000 42 H 6.534151 0.000000 43 H 6.999183 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196596 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134527614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000056 0.000038 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2162 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1857 1230. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001018 0.000000240 -0.000000462 2 9 0.000000552 0.000001985 -0.000000451 3 9 0.000001319 -0.000000261 0.000000636 4 8 -0.000000659 -0.000000068 -0.000000045 5 1 -0.000000460 -0.000000044 -0.000000292 6 7 0.000000670 -0.000000529 0.000000514 7 7 -0.000000072 -0.000000355 0.000000111 8 7 0.000000320 -0.000000631 0.000000475 9 7 -0.000000249 -0.000000199 -0.000000109 10 7 -0.000000531 -0.000000191 0.000000134 11 6 0.000000342 0.000000019 -0.000000023 12 6 0.000000865 -0.000000630 0.000000427 13 6 0.000000257 -0.000000850 0.000000414 14 6 0.000000208 -0.000000202 0.000000043 15 6 0.000000388 0.000000243 0.000000191 16 6 0.000000408 0.000000790 -0.000000165 17 6 0.000000751 0.000001514 -0.000000185 18 6 0.000001314 0.000001276 0.000000085 19 6 0.000001579 0.000000569 0.000000396 20 6 0.000001265 0.000000338 0.000000275 21 6 -0.000000003 -0.000000273 0.000000136 22 6 -0.000000282 -0.000000085 -0.000000132 23 6 -0.000001285 0.000000037 -0.000000396 24 6 -0.000000712 -0.000000081 -0.000000317 25 6 -0.000000715 -0.000000163 -0.000000213 26 6 -0.000001209 0.000000016 -0.000000289 27 6 -0.000001075 -0.000000084 -0.000000553 28 6 -0.000000515 -0.000000151 -0.000000239 29 6 -0.000000105 -0.000000443 0.000000023 30 6 -0.000000146 -0.000000076 0.000000141 31 6 -0.000000486 -0.000000396 -0.000000342 32 1 0.000000032 0.000000099 0.000000020 33 1 0.000001259 -0.000000870 0.000000754 34 1 -0.000000168 0.000000965 -0.000000362 35 1 0.000001587 0.000001634 0.000000071 36 1 0.000000387 -0.000000650 0.000000310 37 1 -0.000001641 0.000000285 -0.000000726 38 1 -0.000001598 0.000000220 -0.000000677 39 1 -0.000001505 0.000000099 -0.000000613 40 1 0.000000333 -0.000000492 0.000000290 41 1 0.000000222 -0.000000417 0.000000255 42 1 0.000000616 -0.000001044 0.000000554 43 1 -0.000000239 -0.000001150 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000043 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -4.09D-12 DEPred=-2.57D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00264 0.00395 0.00415 0.00874 Eigenvalues --- 0.01232 0.01421 0.01566 0.01660 0.01827 Eigenvalues --- 0.01887 0.01973 0.02003 0.02044 0.02121 Eigenvalues --- 0.02132 0.02149 0.02174 0.02184 0.02212 Eigenvalues --- 0.02227 0.02237 0.02261 0.02340 0.02447 Eigenvalues --- 0.02489 0.02558 0.02597 0.02631 0.02832 Eigenvalues --- 0.03134 0.03835 0.04753 0.05326 0.05684 Eigenvalues --- 0.05731 0.05943 0.06643 0.06817 0.07605 Eigenvalues --- 0.08058 0.08531 0.09233 0.10349 0.12497 Eigenvalues --- 0.13158 0.14653 0.15586 0.15830 0.15901 Eigenvalues --- 0.15965 0.16000 0.16002 0.16020 0.16102 Eigenvalues --- 0.16525 0.17516 0.19451 0.20475 0.21259 Eigenvalues --- 0.22023 0.22592 0.22886 0.22972 0.23972 Eigenvalues --- 0.24096 0.24303 0.24412 0.24711 0.24994 Eigenvalues --- 0.25422 0.25853 0.26253 0.27510 0.28849 Eigenvalues --- 0.29383 0.29855 0.31022 0.31926 0.32484 Eigenvalues --- 0.33199 0.34305 0.34430 0.34969 0.35166 Eigenvalues --- 0.35282 0.35339 0.35394 0.35443 0.35475 Eigenvalues --- 0.35541 0.35637 0.35784 0.35820 0.35996 Eigenvalues --- 0.36066 0.36286 0.36963 0.40779 0.42532 Eigenvalues --- 0.42765 0.43869 0.45142 0.46087 0.46689 Eigenvalues --- 0.46937 0.47872 0.48445 0.49560 0.50551 Eigenvalues --- 0.51590 0.51807 0.52008 0.53052 0.54011 Eigenvalues --- 0.54992 0.56775 0.57554 0.59235 0.60853 Eigenvalues --- 0.65106 0.68274 1.33104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.22811605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.92272097D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04938 0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 -0.00000 0.00000 0.00001 0.00001 -0.10104 D76 3.01425 0.00000 0.00000 0.00001 0.00001 3.01426 D77 1.23576 0.00000 0.00000 0.00001 0.00001 1.23576 D78 -1.93213 0.00000 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0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000011 0.000004 NO Predicted change in Energy=-2.804842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714836 5.283726 7.309065 2 9 0 -1.130378 7.886291 3.768930 3 9 0 3.826250 9.716513 3.933255 4 8 0 3.137654 5.680851 4.877206 5 1 0 3.380830 5.430047 3.960015 6 7 0 5.335953 7.391615 0.973723 7 7 0 4.510260 5.992803 2.527548 8 7 0 5.002904 7.110395 3.114384 9 7 0 2.012576 7.549085 8.470225 10 7 0 -0.431810 9.366588 15.445791 11 6 0 4.730246 6.212087 1.245471 12 6 0 5.485295 7.930084 2.170494 13 6 0 4.930811 7.266229 4.557773 14 6 0 3.525325 6.992678 5.056352 15 6 0 2.377719 8.046679 4.914705 16 6 0 1.040000 7.523716 4.556917 17 6 0 0.084621 8.353342 4.103960 18 6 0 0.277531 9.784776 4.203513 19 6 0 1.553408 10.216480 4.185618 20 6 0 2.587010 9.398804 4.376355 21 6 0 3.030346 7.621058 6.288092 22 6 0 2.280745 6.932599 7.358753 23 6 0 1.075186 5.487425 8.887490 24 6 0 1.326181 6.745624 9.353969 25 6 0 0.940861 7.293137 10.667807 26 6 0 0.253355 6.519233 11.609344 27 6 0 -0.101855 7.047241 12.837604 28 6 0 0.228715 8.370370 13.146677 29 6 0 0.915515 9.153469 12.215207 30 6 0 1.265675 8.614947 10.988955 31 6 0 -0.136865 8.921816 14.418775 32 1 0 4.443837 5.496623 0.488050 33 1 0 5.924455 8.890480 2.396119 34 1 0 0.834948 6.468732 4.676342 35 1 0 -0.580591 10.403728 4.459095 36 1 0 3.635165 8.426718 6.690380 37 1 0 0.561167 4.674031 9.376905 38 1 0 -0.009974 5.491703 11.387305 39 1 0 -0.634248 6.439772 13.560122 40 1 0 1.171505 10.178983 12.455113 41 1 0 1.797527 9.215119 10.261753 42 1 0 5.269815 8.266265 4.808496 43 1 0 5.592498 6.534135 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234611 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845357 4.930349 4.201402 0.000000 5 H 3.743405 5.140102 4.309629 0.981466 0.000000 6 N 7.595541 7.061963 4.055020 4.795457 4.072860 7 N 5.583913 6.078086 4.038552 2.739024 1.908997 8 N 5.634133 6.216719 2.974377 2.937736 2.483905 9 N 2.562965 5.665160 5.345209 4.203081 5.167633 10 N 9.353297 11.791029 12.279740 11.748223 12.726179 11 C 6.835329 6.596796 4.508037 4.001007 3.130696 12 C 6.901049 6.806177 3.008503 4.230456 3.725767 13 C 4.673588 6.143677 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960477 16 C 3.612101 2.337290 3.600070 2.810497 3.196752 17 C 4.727879 1.344100 3.985871 4.130512 4.408102 18 C 5.654180 2.403188 3.559650 5.047413 5.352889 19 C 5.840723 3.578564 2.340825 4.853871 5.128382 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676836 2.908478 3.875471 23 C 1.715246 6.067844 7.070925 4.513709 5.440523 24 C 2.543586 6.207130 6.667883 4.945360 5.920056 25 C 3.989726 7.227473 7.717021 6.399721 7.376925 26 C 4.706889 8.078098 9.050443 7.371822 8.335446 27 C 6.080715 9.165300 10.091702 8.702263 9.672435 28 C 6.768577 9.488077 9.982059 9.169493 10.147713 29 C 6.299528 8.782426 8.796598 8.416843 9.385619 30 C 4.984011 7.642040 7.586362 7.033257 8.001466 31 C 8.198321 10.746096 11.237613 10.595654 11.573776 32 H 7.349763 6.895402 5.482548 4.583093 3.631660 33 H 7.407199 7.256975 2.729026 4.921765 4.570601 34 H 3.018224 2.587543 4.477516 2.442040 2.841391 35 H 6.293308 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615811 3.049889 3.327898 4.061972 37 H 2.445127 6.680518 8.106832 5.281976 6.153435 38 H 4.432862 8.064055 9.387678 7.233584 8.164924 39 H 6.777194 9.909894 11.104488 9.497170 10.454781 40 H 7.123241 9.273882 8.937763 9.029043 9.979990 41 H 4.917423 7.245354 6.664608 6.578780 7.519675 42 H 5.271266 6.495195 2.225567 3.351894 3.511739 43 H 4.669692 6.972016 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149759 0.000000 10 N 15.703770 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483903 2.892178 2.443018 3.775252 11.368149 15 C 4.971076 3.803243 3.318038 3.608691 10.979043 16 C 5.595708 4.301714 4.237493 4.032434 11.141363 17 C 6.188682 5.257709 5.168528 4.840260 11.398707 18 C 6.461145 5.924856 5.537840 5.119915 11.272394 19 C 5.709972 5.415867 4.763856 5.067908 11.465379 20 C 4.812837 4.326409 3.558922 4.528930 11.473741 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819911 10.043774 9.750489 3.742930 4.826511 27 C 13.055269 11.343752 10.981965 4.878183 3.505835 28 C 13.237170 11.694031 11.181561 5.072068 2.591268 29 C 12.207186 10.805681 10.183608 4.219299 3.506762 30 C 10.879732 9.433895 8.845305 2.835123 4.828024 31 C 14.596667 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348259 14.523179 34 H 5.900860 4.283893 4.497032 4.116736 11.224228 35 H 7.498409 7.007417 6.620400 5.564411 11.036543 36 H 6.053453 4.900909 4.048600 2.563373 9.699529 37 H 10.039787 8.015497 8.055064 3.345832 7.735469 38 H 11.858807 9.958861 9.807667 4.102790 5.627077 39 H 13.963050 12.181274 11.888678 5.843227 3.487547 40 H 12.527345 11.279537 10.552017 4.848000 3.489234 41 H 10.105104 8.806825 8.111053 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119046 43 H 4.151259 2.777278 2.083056 5.069455 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147447 2.693470 1.564603 0.000000 16 C 5.128739 5.061700 3.899323 2.590035 1.480202 17 C 5.859843 5.751932 4.987316 3.820589 2.451459 18 C 6.429681 5.890149 5.302980 4.367072 2.817369 19 C 5.896772 4.974743 4.499925 3.878084 2.432918 20 C 4.954902 3.927215 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870355 2.617946 2.687741 23 C 8.502061 8.398433 6.064358 4.790259 4.901979 24 C 8.810224 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977505 26 C 11.293660 10.883731 8.494779 7.339731 7.187782 27 C 12.586669 12.074059 9.691816 8.585296 8.361788 28 C 12.905838 12.177934 9.853837 8.844153 8.514009 29 C 11.980777 11.102965 8.849892 7.920185 7.527307 30 C 10.616612 9.799973 7.524119 6.552370 6.201296 31 C 14.302704 13.513423 11.209892 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197123 5.480926 4.174465 2.767139 2.219658 35 H 7.490142 6.939134 6.342648 5.371269 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002665 5.729706 5.880973 38 H 11.218085 11.004240 8.614105 7.404879 7.356870 39 H 13.434294 13.015125 10.615800 9.482714 9.295017 40 H 12.411969 11.377158 9.218704 8.392537 7.928394 41 H 9.945470 8.984399 6.793455 5.917832 5.503889 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882095 23 C 4.785559 5.663644 6.406491 6.685825 6.159126 24 C 4.868165 5.629283 6.071517 6.229794 5.779766 25 C 6.116041 6.703825 6.959552 7.137221 6.835642 26 C 7.166905 7.728081 8.093868 8.394730 8.127362 27 C 8.372612 8.832736 9.065626 9.361669 9.184366 28 C 8.669428 9.043881 9.054453 9.244648 9.139901 29 C 7.830772 8.192858 8.061813 8.124728 8.018834 30 C 6.527850 6.990457 6.956088 6.995219 6.788729 31 C 10.029752 10.332843 10.260020 10.452305 10.416200 32 H 5.678987 6.343375 7.039249 6.656098 5.813238 33 H 5.513166 6.108101 5.996182 4.905776 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393327 4.393466 3.716288 2.719981 37 H 5.619810 6.447354 7.277648 7.658508 7.171682 38 H 7.203174 7.825921 8.373769 8.753969 8.435827 39 H 9.221482 9.674582 9.978303 10.340730 10.172215 40 H 8.333621 8.617195 8.309242 8.278394 8.238852 41 H 5.998320 6.449428 6.271935 6.162932 5.940954 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344900 9.049778 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611400 9.788184 34 H 2.957257 3.082342 4.330640 4.711494 6.048844 35 H 4.911960 5.352009 6.820727 6.401351 7.109057 36 H 1.084771 2.124515 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206925 7.349717 43 H 3.055406 4.069636 6.033441 6.079955 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250631 13.647949 12.780759 11.405861 33 H 11.075546 12.195842 12.177294 11.026022 9.778394 34 H 6.957537 8.235198 8.702317 8.003049 6.681381 35 H 8.179904 9.038507 8.958995 7.997422 7.017656 36 H 6.266685 7.325069 7.300058 6.200676 4.911991 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736911 9.744167 8.637501 7.372434 43 H 8.475221 9.679311 9.902801 8.966629 7.654538 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093416 5.613454 6.080080 0.000000 35 H 10.079096 8.068070 6.990094 4.187498 0.000000 36 H 8.614025 6.907120 4.888416 3.966268 5.163313 37 H 6.629583 9.734656 9.760875 5.038968 7.636615 38 H 4.579474 11.774133 11.296485 6.834142 8.511973 39 H 2.673054 14.055445 13.177918 9.004495 9.926959 40 H 2.673625 13.260590 11.199739 8.624878 8.188813 41 H 4.594424 10.786818 8.888483 6.298096 6.382717 42 H 11.046239 5.198020 2.576386 4.787132 6.238436 43 H 11.257245 4.795942 3.547664 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328817 4.695334 2.451466 0.000000 40 H 6.509393 6.336590 4.950424 4.296916 0.000000 41 H 4.093066 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880039 10.713776 8.883996 43 H 3.190408 6.906008 8.539522 10.563595 9.380929 41 42 43 41 H 0.000000 42 H 6.534150 0.000000 43 H 6.999178 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136542059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000020 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2678 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 735 588. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001133 0.000000059 -0.000000447 2 9 0.000000653 0.000001983 -0.000000424 3 9 0.000001446 -0.000000211 0.000000576 4 8 -0.000000521 -0.000000077 -0.000000212 5 1 -0.000000525 -0.000000030 -0.000000161 6 7 0.000000887 -0.000000293 0.000000386 7 7 -0.000000060 -0.000000220 0.000000071 8 7 0.000000376 -0.000000611 0.000000178 9 7 -0.000000241 -0.000000213 0.000000100 10 7 -0.000000432 -0.000000372 -0.000000213 11 6 0.000000150 -0.000000327 0.000000274 12 6 0.000000828 -0.000000624 0.000000698 13 6 0.000000194 -0.000000810 0.000000287 14 6 -0.000000017 -0.000000313 0.000000101 15 6 0.000000558 0.000000154 0.000000072 16 6 0.000000236 0.000000924 -0.000000197 17 6 0.000000705 0.000001391 -0.000000189 18 6 0.000001386 0.000001258 0.000000103 19 6 0.000001478 0.000000784 0.000000346 20 6 0.000001131 0.000000267 0.000000424 21 6 0.000000147 -0.000000262 0.000000120 22 6 -0.000000393 -0.000000146 -0.000000055 23 6 -0.000001201 0.000000210 -0.000000549 24 6 -0.000000719 -0.000000031 -0.000000286 25 6 -0.000000677 -0.000000087 -0.000000244 26 6 -0.000001109 0.000000059 -0.000000554 27 6 -0.000001114 -0.000000090 -0.000000391 28 6 -0.000000577 -0.000000252 -0.000000183 29 6 -0.000000068 -0.000000258 0.000000016 30 6 -0.000000176 -0.000000393 -0.000000027 31 6 -0.000000604 -0.000000127 0.000000162 32 1 0.000000029 0.000000071 -0.000000051 33 1 0.000001235 -0.000000905 0.000000767 34 1 -0.000000154 0.000000934 -0.000000391 35 1 0.000001612 0.000001605 0.000000065 36 1 0.000000419 -0.000000571 0.000000383 37 1 -0.000001642 0.000000301 -0.000000745 38 1 -0.000001548 0.000000182 -0.000000653 39 1 -0.000001448 0.000000091 -0.000000571 40 1 0.000000282 -0.000000477 0.000000294 41 1 0.000000176 -0.000000389 0.000000207 42 1 0.000000610 -0.000000993 0.000000584 43 1 -0.000000181 -0.000001190 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000050 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 125 149 DE= -3.59D-11 DEPred=-2.80D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00230 0.00275 0.00391 0.00422 0.00874 Eigenvalues --- 0.01233 0.01420 0.01567 0.01663 0.01827 Eigenvalues --- 0.01886 0.01973 0.02002 0.02043 0.02121 Eigenvalues --- 0.02132 0.02148 0.02174 0.02184 0.02212 Eigenvalues --- 0.02227 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02484 0.02558 0.02597 0.02628 0.02839 Eigenvalues --- 0.03123 0.03834 0.04677 0.05340 0.05684 Eigenvalues --- 0.05733 0.05942 0.06641 0.06815 0.07603 Eigenvalues --- 0.08060 0.08526 0.09233 0.10332 0.12487 Eigenvalues --- 0.13145 0.14598 0.15584 0.15828 0.15899 Eigenvalues --- 0.15965 0.16000 0.16002 0.16019 0.16100 Eigenvalues --- 0.16513 0.17516 0.19438 0.20473 0.21260 Eigenvalues --- 0.22022 0.22573 0.22886 0.22965 0.23974 Eigenvalues --- 0.24098 0.24303 0.24408 0.24710 0.24994 Eigenvalues --- 0.25421 0.25854 0.26246 0.27435 0.28811 Eigenvalues --- 0.29331 0.29854 0.30993 0.31921 0.32470 Eigenvalues --- 0.33199 0.34303 0.34424 0.34969 0.35163 Eigenvalues --- 0.35274 0.35327 0.35394 0.35437 0.35475 Eigenvalues --- 0.35538 0.35636 0.35779 0.35811 0.35995 Eigenvalues --- 0.36052 0.36278 0.36963 0.40726 0.42527 Eigenvalues --- 0.42765 0.43860 0.45099 0.46083 0.46630 Eigenvalues --- 0.46932 0.47869 0.48447 0.49561 0.50412 Eigenvalues --- 0.51593 0.51777 0.51887 0.53040 0.54008 Eigenvalues --- 0.54890 0.56691 0.57516 0.59161 0.60848 Eigenvalues --- 0.65085 0.68274 1.33076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.85822328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.29801065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 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D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 -0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 -0.00001 -0.00001 -0.10105 D76 3.01426 -0.00000 0.00000 -0.00001 -0.00001 3.01425 D77 1.23576 0.00000 0.00000 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D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.878738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714801 5.283733 7.309053 2 9 0 -1.130375 7.886319 3.768914 3 9 0 3.826262 9.716511 3.933260 4 8 0 3.137640 5.680849 4.877201 5 1 0 3.380816 5.430047 3.960010 6 7 0 5.335975 7.391605 0.973732 7 7 0 4.510255 5.992800 2.527549 8 7 0 5.002906 7.110386 3.114390 9 7 0 2.012569 7.549082 8.470224 10 7 0 -0.431789 9.366582 15.445801 11 6 0 4.730254 6.212083 1.245475 12 6 0 5.485313 7.930071 2.170505 13 6 0 4.930807 7.266219 4.557779 14 6 0 3.525317 6.992674 5.056351 15 6 0 2.377719 8.046682 4.914701 16 6 0 1.039998 7.523728 4.556907 17 6 0 0.084625 8.353361 4.103950 18 6 0 0.277543 9.784794 4.203509 19 6 0 1.553423 10.216491 4.185620 20 6 0 2.587019 9.398807 4.376356 21 6 0 3.030338 7.621055 6.288091 22 6 0 2.280729 6.932599 7.358749 23 6 0 1.075156 5.487431 8.887479 24 6 0 1.326167 6.745624 9.353965 25 6 0 0.940856 7.293136 10.667806 26 6 0 0.253410 6.519211 11.609371 27 6 0 -0.101793 7.047219 12.837634 28 6 0 0.228723 8.370366 13.146682 29 6 0 0.915464 9.153485 12.215185 30 6 0 1.265619 8.614964 10.988930 31 6 0 -0.136851 8.921811 14.418782 32 1 0 4.443844 5.496622 0.488050 33 1 0 5.924481 8.890463 2.396134 34 1 0 0.834940 6.468744 4.676325 35 1 0 -0.580576 10.403750 4.459092 36 1 0 3.635160 8.426711 6.690383 37 1 0 0.561123 4.674043 9.376889 38 1 0 -0.009872 5.491665 11.387353 39 1 0 -0.634139 6.439733 13.560173 40 1 0 1.171413 10.179014 12.455072 41 1 0 1.797425 9.215151 10.261708 42 1 0 5.269814 8.266252 4.808505 43 1 0 5.592489 6.534121 5.027354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234602 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845360 4.930350 4.201403 0.000000 5 H 3.743408 5.140101 4.309630 0.981466 0.000000 6 N 7.595546 7.061974 4.055025 4.795460 4.072863 7 N 5.583916 6.078085 4.038550 2.739024 1.908997 8 N 5.634136 6.216720 2.974377 2.937736 2.483906 9 N 2.562965 5.665169 5.345211 4.203081 5.167634 10 N 9.353298 11.791051 12.279742 11.748224 12.726180 11 C 6.835333 6.596802 4.508038 4.001008 3.130698 12 C 6.901054 6.806186 3.008508 4.230458 3.725770 13 C 4.673592 6.143677 2.759343 2.414721 2.476152 14 C 3.357546 4.912390 2.961620 1.379591 1.914327 15 C 3.715679 3.693951 2.418643 2.485166 2.960476 16 C 3.612097 2.337290 3.600070 2.810497 3.196751 17 C 4.727872 1.344100 3.985870 4.130513 4.408102 18 C 5.654172 2.403189 3.559650 5.047413 5.352889 19 C 5.840717 3.578564 2.340826 4.853872 5.128383 20 C 5.127895 4.059018 1.353881 3.791733 4.068724 21 C 2.869857 4.871156 3.251101 2.401359 3.216102 22 C 1.743991 5.043028 4.676838 2.908479 3.875471 23 C 1.715246 6.067844 7.070926 4.513711 5.440525 24 C 2.543586 6.207139 6.667885 4.945361 5.920057 25 C 3.989726 7.227487 7.717023 6.399722 7.376926 26 C 4.706889 8.078157 9.050452 7.371821 8.335446 27 C 6.080716 9.165356 10.091711 8.702263 9.672436 28 C 6.768578 9.488096 9.982061 9.169494 10.147714 29 C 6.299528 8.782406 8.796592 8.416845 9.385620 30 C 4.984011 7.642012 7.586356 7.033259 8.001467 31 C 8.198322 10.746117 11.237616 10.595655 11.573777 32 H 7.349767 6.895407 5.482548 4.583094 3.631662 33 H 7.407204 7.256985 2.729035 4.921767 4.570604 34 H 3.018222 2.587543 4.477515 2.442040 2.841388 35 H 6.293298 2.667599 4.490993 6.025424 6.378042 36 H 3.734815 5.615811 3.049891 3.327899 4.061973 37 H 2.445126 6.680514 8.106832 5.281978 6.153437 38 H 4.432862 8.064150 9.387692 7.233582 8.164924 39 H 6.777194 9.909976 11.104500 9.497169 10.454782 40 H 7.123241 9.273835 8.937753 9.029045 9.979991 41 H 4.917423 7.245287 6.664593 6.578783 7.519677 42 H 5.271269 6.495193 2.225567 3.351894 3.511740 43 H 4.669698 6.972016 3.800553 2.603248 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201660 6.631428 6.149758 0.000000 10 N 15.703771 14.236834 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320801 2.198008 1.339970 7.203580 14.605107 13 C 3.609055 2.433165 1.453565 4.889106 12.317386 14 C 4.483906 2.892177 2.443018 3.775252 11.368148 15 C 4.971081 3.803240 3.318038 3.608695 10.979050 16 C 5.595715 4.301712 4.237493 4.032442 11.141377 17 C 6.188693 5.257708 5.168530 4.840267 11.398723 18 C 6.461157 5.924856 5.537842 5.119920 11.272408 19 C 5.709983 5.415867 4.763859 5.067911 11.465387 20 C 4.812844 4.326408 3.558923 4.528933 11.473747 21 C 5.797501 4.356953 3.771496 2.408887 9.944689 22 C 7.093212 5.403193 5.045437 1.298976 8.870312 23 C 9.187375 7.245966 7.168665 2.302879 7.767257 24 C 9.312581 7.570015 7.251466 1.377567 6.860779 25 C 10.644334 8.983055 8.578330 2.458342 5.386332 26 C 11.819914 10.043771 9.750482 3.742929 4.826511 27 C 13.055271 11.343749 10.981959 4.878183 3.505835 28 C 13.237172 11.694029 11.181558 5.072068 2.591268 29 C 12.207187 10.805681 10.183609 4.219299 3.506762 30 C 10.879734 9.433896 8.845307 2.835123 4.828024 31 C 14.596669 13.098707 12.549408 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592950 16.201318 33 H 2.148521 3.227035 2.129287 7.348260 14.523177 34 H 5.900863 4.283889 4.497031 4.116747 11.224245 35 H 7.498422 7.007417 6.620403 5.564414 11.036559 36 H 6.053455 4.900908 4.048600 2.563370 9.699525 37 H 10.039792 8.015499 8.055067 3.345831 7.735469 38 H 11.858810 9.958856 9.807656 4.102789 5.627077 39 H 13.963052 12.181270 11.888668 5.843227 3.487547 40 H 12.527346 11.279537 10.552021 4.848000 3.489235 41 H 10.105106 8.806828 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952995 12.119037 43 H 4.151257 2.777279 2.083055 5.069450 12.363608 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612258 1.516181 0.000000 15 C 4.728996 4.147451 2.693469 1.564602 0.000000 16 C 5.128742 5.061705 3.899322 2.590034 1.480202 17 C 5.859848 5.751940 4.987316 3.820589 2.451459 18 C 6.429687 5.890159 5.302980 4.367072 2.817369 19 C 5.896778 4.974752 4.499926 3.878085 2.432919 20 C 4.954905 3.927222 3.173986 2.670632 1.470328 21 C 5.504807 4.803843 2.594546 1.468690 1.579009 22 C 6.625061 6.179173 3.870355 2.617946 2.687742 23 C 8.502064 8.398436 6.064358 4.790260 4.901979 24 C 8.810227 8.384719 6.022280 4.833920 4.744004 25 C 10.213156 9.657221 7.297457 6.185317 5.977510 26 C 11.293662 10.883728 8.494764 7.339728 7.187800 27 C 12.586671 12.074056 9.691802 8.585294 8.361804 28 C 12.905840 12.177933 9.853832 8.844152 8.514015 29 C 11.980777 11.102966 8.849894 7.920186 7.527301 30 C 10.616613 9.799976 7.524123 6.552371 6.201288 31 C 14.302705 13.513422 11.209886 10.236609 9.869978 32 H 1.080558 3.136397 4.464448 4.894000 5.510619 33 H 3.150225 1.079875 2.880670 4.053929 4.431102 34 H 5.197123 5.480929 4.174464 2.767138 2.219658 35 H 7.490148 6.939144 6.342648 5.371268 3.809837 36 H 5.979200 4.909075 2.751989 2.176830 2.208761 37 H 9.266452 9.315651 7.002667 5.729707 5.880973 38 H 11.218088 11.004235 8.614084 7.404875 7.356897 39 H 13.434297 13.015120 10.615781 9.482711 9.295040 40 H 12.411969 11.377161 9.218713 8.392538 7.928380 41 H 9.945470 8.984404 6.793470 5.917834 5.503866 42 H 4.148003 2.668053 1.085291 2.174097 2.902362 43 H 3.892270 3.181470 1.092836 2.117619 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074939 3.652116 2.647955 22 C 3.120764 4.175542 4.701415 4.624031 3.882095 23 C 4.785561 5.663644 6.406488 6.685823 6.159126 24 C 4.868173 5.629290 6.071521 6.229796 5.779768 25 C 6.116052 6.703836 6.959560 7.137225 6.835646 26 C 7.166940 7.728127 8.093912 8.394760 8.127381 27 C 8.372645 8.832780 9.065667 9.361697 9.184384 28 C 8.669440 9.043896 9.054464 9.244655 9.139905 29 C 7.830762 8.192840 8.061789 8.124709 8.018823 30 C 6.527835 6.990432 6.956057 6.995195 6.788715 31 C 10.029765 10.332858 10.260033 10.452313 10.416205 32 H 5.678990 6.343380 7.039255 6.656104 5.813240 33 H 5.513173 6.108112 5.996194 4.905788 3.913865 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478788 4.393326 4.393464 3.716286 2.719980 37 H 5.619809 6.447350 7.277641 7.658503 7.171679 38 H 7.203229 7.825995 8.373839 8.754018 8.435857 39 H 9.221528 9.674645 9.978364 10.340773 10.172241 40 H 8.333596 8.617155 8.309194 8.278356 8.238830 41 H 5.998280 6.449368 6.271866 6.162878 5.940923 42 H 4.301859 5.233562 5.253072 4.242992 2.943947 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703384 4.228931 32 H 6.336536 7.344902 9.049782 9.480736 10.914477 33 H 5.013460 6.460472 8.788295 8.611401 9.788183 34 H 2.957260 3.082347 4.330646 4.711505 6.048858 35 H 4.911958 5.352005 6.820722 6.401354 7.109065 36 H 1.084771 2.124515 4.474396 3.905403 4.936007 37 H 4.931793 3.482960 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455429 3.724352 4.038078 2.672947 2.143075 42 H 2.760562 4.149337 6.477271 6.206921 7.349711 43 H 3.055405 4.069636 6.033442 6.079951 7.350408 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928504 13.250637 13.647952 12.780759 11.405860 33 H 11.075541 12.195837 12.177292 11.026023 9.778397 34 H 6.957575 8.235233 8.702333 8.003045 6.681372 35 H 8.179955 9.038556 8.959008 7.997392 7.017619 36 H 6.266676 7.325061 7.300054 6.200676 4.911993 37 H 2.912611 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629498 9.736895 9.744159 8.637503 7.372438 43 H 8.475195 9.679287 9.902791 8.966635 7.654548 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464204 4.165480 0.000000 34 H 10.093433 5.613453 6.080084 0.000000 35 H 10.079111 8.068077 6.990107 4.187498 0.000000 36 H 8.614020 6.907121 4.888418 3.966270 5.163310 37 H 6.629584 9.734661 9.760878 5.038971 7.636605 38 H 4.579475 11.774142 11.296477 6.834200 8.512055 39 H 2.673054 14.055453 13.177911 9.004543 9.927033 40 H 2.673625 13.260588 11.199743 8.624861 8.188753 41 H 4.594425 10.786815 8.888491 6.298066 6.382634 42 H 11.046231 5.198020 2.576385 4.787131 6.238433 43 H 11.257235 4.795942 3.547659 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630406 2.244216 0.000000 39 H 8.328806 4.695335 2.451467 0.000000 40 H 6.509397 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788842 4.289260 4.949275 2.476241 42 H 2.497860 7.479697 8.880015 10.713754 8.884004 43 H 3.190407 6.906011 8.539482 10.563560 9.380946 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999207 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196594 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132721302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000056 0.000038 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2614 605. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000967 0.000000341 -0.000000485 2 9 0.000000603 0.000002023 -0.000000442 3 9 0.000001307 -0.000000262 0.000000641 4 8 -0.000000715 -0.000000056 0.000000080 5 1 -0.000000431 -0.000000044 -0.000000371 6 7 0.000000595 -0.000000588 0.000000658 7 7 -0.000000076 -0.000000438 0.000000129 8 7 0.000000279 -0.000000636 0.000000511 9 7 -0.000000216 -0.000000214 -0.000000248 10 7 -0.000000559 -0.000000143 0.000000206 11 6 0.000000422 0.000000148 -0.000000131 12 6 0.000000915 -0.000000601 0.000000271 13 6 0.000000299 -0.000000882 0.000000445 14 6 0.000000252 -0.000000153 0.000000034 15 6 0.000000311 0.000000218 0.000000209 16 6 0.000000490 0.000000741 -0.000000156 17 6 0.000000662 0.000001524 -0.000000189 18 6 0.000001266 0.000001223 0.000000075 19 6 0.000001646 0.000000559 0.000000408 20 6 0.000001289 0.000000353 0.000000259 21 6 -0.000000083 -0.000000314 0.000000143 22 6 -0.000000246 -0.000000046 -0.000000126 23 6 -0.000001337 -0.000000060 -0.000000358 24 6 -0.000000698 -0.000000073 -0.000000303 25 6 -0.000000727 -0.000000186 -0.000000201 26 6 -0.000001251 -0.000000005 -0.000000207 27 6 -0.000001079 -0.000000094 -0.000000600 28 6 -0.000000515 -0.000000091 -0.000000213 29 6 -0.000000106 -0.000000512 0.000000008 30 6 -0.000000117 0.000000050 0.000000188 31 6 -0.000000449 -0.000000478 -0.000000461 32 1 0.000000025 0.000000102 0.000000048 33 1 0.000001252 -0.000000877 0.000000741 34 1 -0.000000164 0.000001003 -0.000000341 35 1 0.000001569 0.000001650 0.000000069 36 1 0.000000389 -0.000000667 0.000000290 37 1 -0.000001656 0.000000273 -0.000000707 38 1 -0.000001604 0.000000214 -0.000000687 39 1 -0.000001511 0.000000094 -0.000000623 40 1 0.000000341 -0.000000482 0.000000281 41 1 0.000000223 -0.000000427 0.000000261 42 1 0.000000624 -0.000001041 0.000000551 43 1 -0.000000252 -0.000001144 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000069 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 7.28D-12 DEPred=-2.88D-11 R=-2.53D-01 Trust test=-2.53D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00230 0.00275 0.00391 0.00422 0.00874 Eigenvalues --- 0.01233 0.01420 0.01567 0.01663 0.01827 Eigenvalues --- 0.01886 0.01973 0.02002 0.02043 0.02121 Eigenvalues --- 0.02132 0.02148 0.02174 0.02184 0.02212 Eigenvalues --- 0.02227 0.02237 0.02260 0.02340 0.02447 Eigenvalues --- 0.02484 0.02558 0.02597 0.02628 0.02839 Eigenvalues --- 0.03123 0.03834 0.04677 0.05340 0.05684 Eigenvalues --- 0.05733 0.05942 0.06641 0.06815 0.07603 Eigenvalues --- 0.08060 0.08526 0.09233 0.10332 0.12487 Eigenvalues --- 0.13145 0.14598 0.15584 0.15828 0.15899 Eigenvalues --- 0.15965 0.16000 0.16002 0.16019 0.16100 Eigenvalues --- 0.16513 0.17516 0.19438 0.20473 0.21260 Eigenvalues --- 0.22022 0.22573 0.22886 0.22965 0.23974 Eigenvalues --- 0.24098 0.24303 0.24408 0.24710 0.24994 Eigenvalues --- 0.25421 0.25854 0.26246 0.27435 0.28811 Eigenvalues --- 0.29331 0.29854 0.30993 0.31921 0.32470 Eigenvalues --- 0.33199 0.34303 0.34424 0.34969 0.35163 Eigenvalues --- 0.35274 0.35327 0.35394 0.35437 0.35475 Eigenvalues --- 0.35538 0.35636 0.35779 0.35811 0.35995 Eigenvalues --- 0.36052 0.36278 0.36963 0.40726 0.42527 Eigenvalues --- 0.42765 0.43860 0.45099 0.46083 0.46630 Eigenvalues --- 0.46932 0.47869 0.48447 0.49561 0.50412 Eigenvalues --- 0.51593 0.51777 0.51887 0.53040 0.54008 Eigenvalues --- 0.54890 0.56691 0.57516 0.59161 0.60848 Eigenvalues --- 0.65085 0.68274 1.33076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.38568208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.29801064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 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A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 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2.45189 0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04939 0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 -0.00000 0.00000 0.00001 0.00001 -0.10104 D76 3.01425 0.00000 0.00000 0.00001 0.00001 3.01426 D77 1.23576 -0.00000 0.00000 0.00001 0.00001 1.23577 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-3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.469777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714829 5.283727 7.309062 2 9 0 -1.130376 7.886313 3.768932 3 9 0 3.826261 9.716511 3.933259 4 8 0 3.137646 5.680850 4.877203 5 1 0 3.380820 5.430047 3.960011 6 7 0 5.335955 7.391609 0.973723 7 7 0 4.510253 5.992800 2.527546 8 7 0 5.002903 7.110388 3.114384 9 7 0 2.012576 7.549083 8.470225 10 7 0 -0.431815 9.366588 15.445789 11 6 0 4.730242 6.212084 1.245470 12 6 0 5.485300 7.930075 2.170495 13 6 0 4.930811 7.266221 4.557773 14 6 0 3.525323 6.992675 5.056351 15 6 0 2.377722 8.046682 4.914706 16 6 0 1.040000 7.523726 4.556918 17 6 0 0.084625 8.353357 4.103962 18 6 0 0.277542 9.784791 4.203517 19 6 0 1.553422 10.216488 4.185623 20 6 0 2.587020 9.398806 4.376358 21 6 0 3.030348 7.621056 6.288093 22 6 0 2.280743 6.932598 7.358752 23 6 0 1.075180 5.487425 8.887487 24 6 0 1.326179 6.745622 9.353968 25 6 0 0.940860 7.293135 10.667806 26 6 0 0.253389 6.519219 11.609359 27 6 0 -0.101822 7.047228 12.837619 28 6 0 0.228711 8.370369 13.146676 29 6 0 0.915477 9.153480 12.215191 30 6 0 1.265640 8.614958 10.988939 31 6 0 -0.136870 8.921815 14.418773 32 1 0 4.443829 5.496623 0.488047 33 1 0 5.924465 8.890469 2.396122 34 1 0 0.834943 6.468742 4.676341 35 1 0 -0.580576 10.403746 4.459101 36 1 0 3.635170 8.426712 6.690382 37 1 0 0.561155 4.674034 9.376900 38 1 0 -0.009910 5.491679 11.387333 39 1 0 -0.634188 6.439749 13.560149 40 1 0 1.171440 10.179004 12.455085 41 1 0 1.797465 9.215139 10.261726 42 1 0 5.269819 8.266254 4.808498 43 1 0 5.592494 6.534122 5.027345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234613 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140102 4.309629 0.981466 0.000000 6 N 7.595541 7.061966 4.055021 4.795457 4.072860 7 N 5.583912 6.078087 4.038551 2.739024 1.908996 8 N 5.634132 6.216720 2.974376 2.937736 2.483904 9 N 2.562965 5.665159 5.345209 4.203080 5.167633 10 N 9.353297 11.791022 12.279740 11.748223 12.726179 11 C 6.835328 6.596798 4.508036 4.001007 3.130696 12 C 6.901049 6.806180 3.008504 4.230456 3.725767 13 C 4.673587 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960477 16 C 3.612103 2.337290 3.600070 2.810497 3.196753 17 C 4.727881 1.344100 3.985871 4.130512 4.408102 18 C 5.654182 2.403188 3.559650 5.047413 5.352889 19 C 5.840724 3.578564 2.340826 4.853871 5.128382 20 C 5.127899 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676837 2.908478 3.875471 23 C 1.715246 6.067845 7.070926 4.513708 5.440523 24 C 2.543586 6.207130 6.667884 4.945360 5.920056 25 C 3.989726 7.227471 7.717022 6.399721 7.376925 26 C 4.706889 8.078122 9.050448 7.371820 8.335445 27 C 6.080715 9.165319 10.091707 8.702262 9.672435 28 C 6.768577 9.488072 9.982060 9.169493 10.147713 29 C 6.299528 8.782398 8.796594 8.416844 9.385620 30 C 4.984011 7.642010 7.586358 7.033258 8.001467 31 C 8.198321 10.746090 11.237614 10.595654 11.573776 32 H 7.349762 6.895404 5.482547 4.583093 3.631660 33 H 7.407200 7.256978 2.729028 4.921766 4.570601 34 H 3.018225 2.587543 4.477517 2.442040 2.841392 35 H 6.293311 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680519 8.106832 5.281975 6.153435 38 H 4.432862 8.064103 9.387686 7.233581 8.164923 39 H 6.777194 9.909928 11.104494 9.497169 10.454780 40 H 7.123241 9.273837 8.937757 9.029045 9.979991 41 H 4.917424 7.245302 6.664600 6.578782 7.519677 42 H 5.271266 6.495195 2.225567 3.351894 3.511739 43 H 4.669690 6.972016 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703771 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317394 14 C 4.483903 2.892178 2.443018 3.775252 11.368150 15 C 4.971078 3.803243 3.318038 3.608691 10.979042 16 C 5.595710 4.301714 4.237493 4.032433 11.141360 17 C 6.188685 5.257709 5.168529 4.840258 11.398701 18 C 6.461148 5.924856 5.537840 5.119915 11.272389 19 C 5.709974 5.415867 4.763857 5.067908 11.465376 20 C 4.812838 4.326409 3.558922 4.528930 11.473740 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983055 8.578332 2.458343 5.386331 26 C 11.819911 10.043772 9.750485 3.742930 4.826511 27 C 13.055269 11.343750 10.981963 4.878183 3.505835 28 C 13.237171 11.694031 11.181562 5.072068 2.591268 29 C 12.207187 10.805683 10.183612 4.219299 3.506762 30 C 10.879734 9.433897 8.845309 2.835123 4.828024 31 C 14.596668 13.098709 12.549412 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348260 14.523182 34 H 5.900862 4.283894 4.497033 4.116735 11.224224 35 H 7.498412 7.007417 6.620401 5.564410 11.036537 36 H 6.053454 4.900909 4.048600 2.563374 9.699530 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958857 9.807660 4.102789 5.627077 39 H 13.963050 12.181271 11.888673 5.843227 3.487547 40 H 12.527347 11.279540 10.552024 4.848000 3.489234 41 H 10.105106 8.806829 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151259 2.777278 2.083056 5.069455 12.363621 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128740 5.061702 3.899323 2.590035 1.480202 17 C 5.859845 5.751934 4.987316 3.820590 2.451459 18 C 6.429682 5.890152 5.302980 4.367072 2.817369 19 C 5.896773 4.974745 4.499925 3.878084 2.432918 20 C 4.954903 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870355 2.617946 2.687741 23 C 8.502061 8.398433 6.064357 4.790259 4.901979 24 C 8.810224 8.384718 6.022282 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977505 26 C 11.293660 10.883729 8.494772 7.339729 7.187789 27 C 12.586669 12.074058 9.691811 8.585295 8.361794 28 C 12.905839 12.177936 9.853839 8.844153 8.514009 29 C 11.980777 11.102968 8.849898 7.920187 7.527300 30 C 10.616613 9.799977 7.524126 6.552371 6.201288 31 C 14.302704 13.513425 11.209894 10.236610 9.869971 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053927 4.431098 34 H 5.197124 5.480928 4.174466 2.767139 2.219658 35 H 7.490143 6.939137 6.342648 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266447 9.315647 7.002665 5.729706 5.880974 38 H 11.218084 11.004236 8.614094 7.404876 7.356883 39 H 13.434294 13.015122 10.615792 9.482712 9.295026 40 H 12.411970 11.377164 9.218715 8.392540 7.928381 41 H 9.945471 8.984405 6.793469 5.917835 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882095 23 C 4.785560 5.663645 6.406493 6.685827 6.159127 24 C 4.868165 5.629284 6.071518 6.229795 5.779767 25 C 6.116041 6.703824 6.959552 7.137221 6.835643 26 C 7.166919 7.728100 8.093889 8.394745 8.127371 27 C 8.372623 8.832752 9.065643 9.361681 9.184374 28 C 8.669425 9.043878 9.054450 9.244646 9.139900 29 C 7.830757 8.192835 8.061788 8.124711 8.018824 30 C 6.527833 6.990432 6.956062 6.995200 6.788718 31 C 10.029749 10.332838 10.260016 10.452303 10.416199 32 H 5.678988 6.343377 7.039251 6.656099 5.813238 33 H 5.513169 6.108104 5.996185 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393466 3.716288 2.719981 37 H 5.619810 6.447355 7.277648 7.658509 7.171682 38 H 7.203201 7.825959 8.373807 8.753997 8.435844 39 H 9.221501 9.674609 9.978332 10.340751 10.172228 40 H 8.333596 8.617158 8.309202 8.278365 8.238835 41 H 5.998289 6.449383 6.271887 6.162896 5.940933 42 H 4.301861 5.233564 5.253074 4.242994 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049777 9.480733 10.914474 33 H 5.013458 6.460470 8.788293 8.611401 9.788185 34 H 2.957257 3.082342 4.330641 4.711494 6.048843 35 H 4.911960 5.352008 6.820729 6.401352 7.109057 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206925 7.349717 43 H 3.055405 4.069636 6.033440 6.079954 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647949 12.780758 11.405860 33 H 11.075544 12.195841 12.177296 11.026026 9.778398 34 H 6.957550 8.235207 8.702314 8.003035 6.681365 35 H 8.179929 9.038528 8.958991 7.997392 7.017625 36 H 6.266682 7.325067 7.300059 6.200680 4.911996 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629508 9.736906 9.744168 8.637509 7.372442 43 H 8.475209 9.679302 9.902802 8.966640 7.654551 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093413 5.613455 6.080082 0.000000 35 H 10.079091 8.068072 6.990097 4.187498 0.000000 36 H 8.614026 6.907120 4.888417 3.966267 5.163313 37 H 6.629583 9.734655 9.760876 5.038968 7.636616 38 H 4.579474 11.774135 11.296480 6.834168 8.512019 39 H 2.673054 14.055447 13.177916 9.004512 9.926994 40 H 2.673625 13.260589 11.199746 8.624856 8.188763 41 H 4.594424 10.786816 8.888491 6.298069 6.382658 42 H 11.046241 5.198020 2.576386 4.787132 6.238436 43 H 11.257247 4.795942 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630413 2.244214 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880027 10.713767 8.884009 43 H 3.190408 6.906007 8.539500 10.563579 9.380948 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136436693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000030 -0.000018 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2173 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1178 245. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001140 0.000000065 -0.000000426 2 9 0.000000543 0.000001948 -0.000000457 3 9 0.000001460 -0.000000200 0.000000563 4 8 -0.000000492 -0.000000066 -0.000000247 5 1 -0.000000540 -0.000000025 -0.000000110 6 7 0.000000914 -0.000000258 0.000000418 7 7 -0.000000095 -0.000000278 0.000000041 8 7 0.000000422 -0.000000545 0.000000115 9 7 -0.000000234 -0.000000174 0.000000173 10 7 -0.000000462 -0.000000323 -0.000000093 11 6 0.000000122 -0.000000382 0.000000271 12 6 0.000000845 -0.000000580 0.000000730 13 6 0.000000175 -0.000000805 0.000000353 14 6 -0.000000075 -0.000000326 0.000000063 15 6 0.000000497 0.000000157 0.000000024 16 6 0.000000275 0.000000945 -0.000000180 17 6 0.000000891 0.000001353 -0.000000131 18 6 0.000001366 0.000001290 0.000000092 19 6 0.000001489 0.000000787 0.000000334 20 6 0.000001095 0.000000197 0.000000483 21 6 0.000000158 -0.000000220 0.000000076 22 6 -0.000000394 -0.000000209 -0.000000107 23 6 -0.000001188 0.000000231 -0.000000554 24 6 -0.000000754 -0.000000074 -0.000000275 25 6 -0.000000670 -0.000000082 -0.000000269 26 6 -0.000001123 0.000000050 -0.000000522 27 6 -0.000001070 0.000000095 -0.000000337 28 6 -0.000000623 -0.000000193 -0.000000025 29 6 -0.000000164 -0.000000353 0.000000154 30 6 -0.000000181 -0.000000371 -0.000000012 31 6 -0.000000487 -0.000000303 -0.000000261 32 1 0.000000036 0.000000076 -0.000000048 33 1 0.000001220 -0.000000942 0.000000757 34 1 -0.000000151 0.000000976 -0.000000403 35 1 0.000001608 0.000001610 0.000000072 36 1 0.000000426 -0.000000568 0.000000395 37 1 -0.000001636 0.000000308 -0.000000748 38 1 -0.000001544 0.000000170 -0.000000660 39 1 -0.000001431 0.000000082 -0.000000604 40 1 0.000000286 -0.000000493 0.000000264 41 1 0.000000179 -0.000000383 0.000000195 42 1 0.000000618 -0.000000996 0.000000578 43 1 -0.000000172 -0.000001191 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000058 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 125 151 DE= -2.27D-11 DEPred=-7.47D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00241 0.00291 0.00386 0.00447 0.00874 Eigenvalues --- 0.01234 0.01417 0.01568 0.01666 0.01827 Eigenvalues --- 0.01884 0.01973 0.02001 0.02042 0.02121 Eigenvalues --- 0.02133 0.02148 0.02174 0.02185 0.02213 Eigenvalues --- 0.02227 0.02237 0.02260 0.02339 0.02447 Eigenvalues --- 0.02479 0.02557 0.02597 0.02626 0.02844 Eigenvalues --- 0.03107 0.03833 0.04613 0.05354 0.05684 Eigenvalues --- 0.05736 0.05942 0.06640 0.06815 0.07602 Eigenvalues --- 0.08063 0.08520 0.09232 0.10320 0.12478 Eigenvalues --- 0.13127 0.14557 0.15577 0.15826 0.15897 Eigenvalues --- 0.15965 0.16000 0.16002 0.16019 0.16097 Eigenvalues --- 0.16503 0.17515 0.19422 0.20468 0.21263 Eigenvalues --- 0.22020 0.22547 0.22885 0.22958 0.23977 Eigenvalues --- 0.24100 0.24303 0.24402 0.24708 0.24994 Eigenvalues --- 0.25418 0.25854 0.26240 0.27346 0.28772 Eigenvalues --- 0.29288 0.29856 0.30912 0.31917 0.32424 Eigenvalues --- 0.33200 0.34300 0.34419 0.34969 0.35160 Eigenvalues --- 0.35265 0.35322 0.35392 0.35434 0.35475 Eigenvalues --- 0.35539 0.35636 0.35777 0.35811 0.35982 Eigenvalues --- 0.36033 0.36265 0.36961 0.40794 0.42548 Eigenvalues --- 0.42765 0.43832 0.45052 0.46089 0.46633 Eigenvalues --- 0.46934 0.47873 0.48450 0.49561 0.50250 Eigenvalues --- 0.51584 0.51679 0.51826 0.53031 0.53991 Eigenvalues --- 0.54787 0.56599 0.57469 0.59128 0.60839 Eigenvalues --- 0.65070 0.68274 1.33010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.22405897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.41261302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 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-2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 -0.00001 -0.00001 -0.10105 D76 3.01426 -0.00000 0.00000 -0.00001 -0.00001 3.01425 D77 1.23577 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-0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.781446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714799 5.283732 7.309051 2 9 0 -1.130375 7.886338 3.768922 3 9 0 3.826271 9.716508 3.933261 4 8 0 3.137633 5.680849 4.877198 5 1 0 3.380809 5.430046 3.960007 6 7 0 5.335976 7.391600 0.973731 7 7 0 4.510250 5.992797 2.527546 8 7 0 5.002905 7.110380 3.114389 9 7 0 2.012570 7.549080 8.470224 10 7 0 -0.431798 9.366584 15.445796 11 6 0 4.730250 6.212080 1.245472 12 6 0 5.485316 7.930064 2.170504 13 6 0 4.930807 7.266212 4.557777 14 6 0 3.525316 6.992671 5.056350 15 6 0 2.377722 8.046685 4.914703 16 6 0 1.039998 7.523737 4.556910 17 6 0 0.084628 8.353375 4.103956 18 6 0 0.277552 9.784807 4.203518 19 6 0 1.553434 10.216498 4.185627 20 6 0 2.587028 9.398809 4.376359 21 6 0 3.030341 7.621052 6.288091 22 6 0 2.280730 6.932597 7.358748 23 6 0 1.075154 5.487430 8.887478 24 6 0 1.326167 6.745623 9.353965 25 6 0 0.940855 7.293134 10.667805 26 6 0 0.253437 6.519200 11.609382 27 6 0 -0.101769 7.047208 12.837644 28 6 0 0.228718 8.370366 13.146679 29 6 0 0.915433 9.153494 12.215171 30 6 0 1.265590 8.614973 10.988917 31 6 0 -0.136858 8.921812 14.418778 32 1 0 4.443837 5.496622 0.488047 33 1 0 5.924489 8.890453 2.396135 34 1 0 0.834936 6.468753 4.676326 35 1 0 -0.580563 10.403765 4.459104 36 1 0 3.635166 8.426705 6.690384 37 1 0 0.561118 4.674044 9.376887 38 1 0 -0.009821 5.491645 11.387375 39 1 0 -0.634093 6.439715 13.560193 40 1 0 1.171359 10.179031 12.455048 41 1 0 1.797376 9.215167 10.261686 42 1 0 5.269819 8.266243 4.808505 43 1 0 5.592485 6.534110 5.027351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234606 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845360 4.930351 4.201403 0.000000 5 H 3.743407 5.140103 4.309629 0.981466 0.000000 6 N 7.595546 7.061980 4.055025 4.795460 4.072864 7 N 5.583915 6.078089 4.038550 2.739024 1.908997 8 N 5.634135 6.216723 2.974377 2.937736 2.483906 9 N 2.562965 5.665164 5.345212 4.203081 5.167634 10 N 9.353297 11.791036 12.279742 11.748224 12.726180 11 C 6.835333 6.596807 4.508037 4.001008 3.130698 12 C 6.901053 6.806190 3.008508 4.230458 3.725770 13 C 4.673590 6.143678 2.759343 2.414721 2.476152 14 C 3.357545 4.912390 2.961620 1.379591 1.914327 15 C 3.715680 3.693951 2.418643 2.485166 2.960477 16 C 3.612100 2.337290 3.600070 2.810497 3.196753 17 C 4.727875 1.344100 3.985870 4.130513 4.408104 18 C 5.654175 2.403189 3.559650 5.047413 5.352891 19 C 5.840719 3.578564 2.340826 4.853872 5.128384 20 C 5.127897 4.059018 1.353881 3.791733 4.068724 21 C 2.869857 4.871155 3.251102 2.401359 3.216102 22 C 1.743991 5.043026 4.676839 2.908479 3.875471 23 C 1.715246 6.067845 7.070927 4.513710 5.440525 24 C 2.543586 6.207136 6.667886 4.945361 5.920057 25 C 3.989726 7.227481 7.717024 6.399722 7.376926 26 C 4.706889 8.078170 9.050457 7.371820 8.335446 27 C 6.080716 9.165364 10.091714 8.702262 9.672435 28 C 6.768578 9.488084 9.982062 9.169494 10.147714 29 C 6.299528 8.782376 8.796590 8.416846 9.385621 30 C 4.984011 7.641982 7.586353 7.033260 8.001468 31 C 8.198322 10.746103 11.237616 10.595655 11.573777 32 H 7.349767 6.895414 5.482547 4.583094 3.631662 33 H 7.407204 7.256989 2.729036 4.921768 4.570604 34 H 3.018224 2.587543 4.477515 2.442040 2.841389 35 H 6.293300 2.667599 4.490993 6.025424 6.378044 36 H 3.734814 5.615810 3.049892 3.327899 4.061972 37 H 2.445126 6.680513 8.106833 5.281978 6.153437 38 H 4.432862 8.064182 9.387699 7.233580 8.164923 39 H 6.777194 9.909995 11.104505 9.497168 10.454781 40 H 7.123241 9.273791 8.937748 9.029047 9.979992 41 H 4.917424 7.245240 6.664588 6.578785 7.519678 42 H 5.271268 6.495194 2.225568 3.351894 3.511740 43 H 4.669695 6.972017 3.800554 2.603248 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201661 6.631428 6.149758 0.000000 10 N 15.703772 14.236835 13.663457 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435247 12 C 1.320801 2.198008 1.339970 7.203581 14.605109 13 C 3.609055 2.433165 1.453565 4.889106 12.317388 14 C 4.483906 2.892177 2.443018 3.775252 11.368149 15 C 4.971083 3.803241 3.318039 3.608694 10.979047 16 C 5.595718 4.301714 4.237495 4.032439 11.141370 17 C 6.188698 5.257711 5.168532 4.840263 11.398711 18 C 6.461163 5.924859 5.537844 5.119916 11.272395 19 C 5.709987 5.415869 4.763860 5.067908 11.465379 20 C 4.812847 4.326409 3.558924 4.528932 11.473743 21 C 5.797502 4.356954 3.771496 2.408888 9.944689 22 C 7.093213 5.403193 5.045437 1.298976 8.870312 23 C 9.187375 7.245965 7.168665 2.302879 7.767257 24 C 9.312582 7.570014 7.251466 1.377567 6.860779 25 C 10.644335 8.983055 8.578330 2.458342 5.386331 26 C 11.819914 10.043769 9.750480 3.742929 4.826511 27 C 13.055272 11.343748 10.981957 4.878183 3.505835 28 C 13.237173 11.694030 11.181560 5.072068 2.591268 29 C 12.207189 10.805683 10.183613 4.219299 3.506762 30 C 10.879736 9.433898 8.845311 2.835123 4.828024 31 C 14.596670 13.098708 12.549409 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592950 16.201318 33 H 2.148521 3.227035 2.129287 7.348261 14.523179 34 H 5.900866 4.283891 4.497032 4.116745 11.224238 35 H 7.498427 7.007420 6.620405 5.564409 11.036542 36 H 6.053456 4.900908 4.048600 2.563371 9.699526 37 H 10.039792 8.015499 8.055066 3.345831 7.735469 38 H 11.858810 9.958854 9.807652 4.102789 5.627077 39 H 13.963053 12.181268 11.888665 5.843227 3.487547 40 H 12.527348 11.279541 10.552027 4.848000 3.489235 41 H 10.105108 8.806831 8.111067 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119040 43 H 4.151256 2.777279 2.083055 5.069450 12.363612 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612258 1.516181 0.000000 15 C 4.728997 4.147453 2.693469 1.564602 0.000000 16 C 5.128745 5.061708 3.899323 2.590035 1.480202 17 C 5.859853 5.751944 4.987317 3.820589 2.451459 18 C 6.429691 5.890163 5.302981 4.367072 2.817369 19 C 5.896781 4.974756 4.499926 3.878084 2.432919 20 C 4.954907 3.927224 3.173986 2.670632 1.470328 21 C 5.504807 4.803844 2.594546 1.468690 1.579009 22 C 6.625062 6.179174 3.870355 2.617946 2.687742 23 C 8.502064 8.398436 6.064357 4.790260 4.901980 24 C 8.810227 8.384720 6.022280 4.833920 4.744004 25 C 10.213156 9.657222 7.297457 6.185317 5.977509 26 C 11.293663 10.883727 8.494760 7.339728 7.187804 27 C 12.586671 12.074056 9.691799 8.585293 8.361808 28 C 12.905840 12.177935 9.853833 8.844152 8.514013 29 C 11.980778 11.102970 8.849901 7.920187 7.527294 30 C 10.616614 9.799979 7.524130 6.552372 6.201280 31 C 14.302706 13.513424 11.209888 10.236610 9.869976 32 H 1.080558 3.136397 4.464448 4.894000 5.510620 33 H 3.150225 1.079874 2.880670 4.053930 4.431104 34 H 5.197125 5.480931 4.174464 2.767138 2.219658 35 H 7.490153 6.939149 6.342648 5.371267 3.809836 36 H 5.979200 4.909075 2.751989 2.176830 2.208761 37 H 9.266452 9.315651 7.002666 5.729707 5.880973 38 H 11.218088 11.004232 8.614076 7.404874 7.356907 39 H 13.434297 13.015118 10.615776 9.482710 9.295046 40 H 12.411970 11.377166 9.218723 8.392541 7.928368 41 H 9.945471 8.984410 6.793482 5.917837 5.503852 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892270 3.181470 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343948 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739514 4.074938 3.652115 2.647955 22 C 3.120763 4.175541 4.701414 4.624031 3.882095 23 C 4.785562 5.663644 6.406488 6.685823 6.159126 24 C 4.868171 5.629287 6.071518 6.229794 5.779768 25 C 6.116049 6.703831 6.959555 7.137222 6.835645 26 C 7.166948 7.728138 8.093923 8.394769 8.127387 27 C 8.372650 8.832786 9.065674 9.361703 9.184388 28 C 8.669434 9.043886 9.054454 9.244648 9.139903 29 C 7.830746 8.192816 8.061763 8.124690 8.018814 30 C 6.527818 6.990407 6.956031 6.995176 6.788705 31 C 10.029759 10.332847 10.260021 10.452305 10.416202 32 H 5.678993 6.343386 7.039261 6.656107 5.813242 33 H 5.513176 6.108116 5.996198 4.905792 3.913868 34 H 1.081342 2.107693 3.395650 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478788 4.393325 4.393463 3.716285 2.719980 37 H 5.619809 6.447350 7.277640 7.658503 7.171680 38 H 7.203247 7.826021 8.373865 8.754038 8.435869 39 H 9.221539 9.674661 9.978381 10.340785 10.172249 40 H 8.333573 8.617119 8.309154 8.278327 8.238815 41 H 5.998253 6.449328 6.271822 6.162846 5.940905 42 H 4.301860 5.233563 5.253072 4.242992 2.943947 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344903 9.049782 9.480737 10.914478 33 H 5.013461 6.460473 8.788296 8.611402 9.788185 34 H 2.957259 3.082347 4.330647 4.711504 6.048855 35 H 4.911956 5.352003 6.820722 6.401350 7.109058 36 H 1.084771 2.124515 4.474396 3.905403 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894737 4.629144 3.402318 41 H 4.455431 3.724353 4.038078 2.672947 2.143075 42 H 2.760562 4.149337 6.477270 6.206921 7.349712 43 H 3.055404 4.069635 6.033440 6.079950 7.350408 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928505 13.250638 13.647952 12.780759 11.405860 33 H 11.075540 12.195837 12.177294 11.026028 9.778401 34 H 6.957583 8.235238 8.702328 8.003030 6.681357 35 H 8.179968 9.038564 8.958995 7.997359 7.017586 36 H 6.266675 7.325060 7.300055 6.200681 4.911998 37 H 2.912612 4.248314 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629494 9.736892 9.744161 8.637510 7.372445 43 H 8.475187 9.679281 9.902794 8.966646 7.654560 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093427 5.613456 6.080086 0.000000 35 H 10.079096 8.068082 6.990111 4.187499 0.000000 36 H 8.614022 6.907121 4.888418 3.966269 5.163308 37 H 6.629584 9.734661 9.760878 5.038971 7.636605 38 H 4.579475 11.774144 11.296474 6.834218 8.512086 39 H 2.673054 14.055454 13.177909 9.004553 9.927052 40 H 2.673625 13.260588 11.199750 8.624840 8.188703 41 H 4.594424 10.786815 8.888498 6.298042 6.382579 42 H 11.046233 5.198020 2.576385 4.787131 6.238433 43 H 11.257238 4.795942 3.547658 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630402 2.244216 0.000000 39 H 8.328804 4.695335 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093085 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479697 8.880006 10.713748 8.884016 43 H 3.190406 6.906009 8.539465 10.563549 9.380964 41 42 43 41 H 0.000000 42 H 6.534179 0.000000 43 H 6.999228 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196594 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133115148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000048 0.000033 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3329 3222. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000965 0.000000314 -0.000000495 2 9 0.000000695 0.000002056 -0.000000414 3 9 0.000001298 -0.000000263 0.000000647 4 8 -0.000000671 -0.000000091 0.000000067 5 1 -0.000000450 -0.000000041 -0.000000381 6 7 0.000000588 -0.000000584 0.000000613 7 7 -0.000000023 -0.000000367 0.000000143 8 7 0.000000228 -0.000000680 0.000000599 9 7 -0.000000219 -0.000000214 -0.000000299 10 7 -0.000000568 -0.000000149 0.000000190 11 6 0.000000429 0.000000179 -0.000000112 12 6 0.000000898 -0.000000686 0.000000217 13 6 0.000000319 -0.000000877 0.000000379 14 6 0.000000218 -0.000000160 0.000000089 15 6 0.000000402 0.000000256 0.000000248 16 6 0.000000450 0.000000750 -0.000000171 17 6 0.000000505 0.000001454 -0.000000237 18 6 0.000001323 0.000001271 0.000000076 19 6 0.000001670 0.000000553 0.000000416 20 6 0.000001257 0.000000385 0.000000222 21 6 -0.000000043 -0.000000326 0.000000153 22 6 -0.000000289 -0.000000027 -0.000000077 23 6 -0.000001335 -0.000000058 -0.000000401 24 6 -0.000000677 -0.000000054 -0.000000292 25 6 -0.000000715 -0.000000177 -0.000000203 26 6 -0.000001259 -0.000000012 -0.000000232 27 6 -0.000001095 -0.000000087 -0.000000578 28 6 -0.000000532 -0.000000089 -0.000000189 29 6 -0.000000102 -0.000000492 0.000000007 30 6 -0.000000106 0.000000026 0.000000176 31 6 -0.000000438 -0.000000465 -0.000000423 32 1 0.000000018 0.000000091 0.000000041 33 1 0.000001259 -0.000000841 0.000000767 34 1 -0.000000175 0.000000966 -0.000000339 35 1 0.000001557 0.000001635 0.000000065 36 1 0.000000382 -0.000000669 0.000000303 37 1 -0.000001656 0.000000271 -0.000000696 38 1 -0.000001597 0.000000213 -0.000000692 39 1 -0.000001514 0.000000100 -0.000000624 40 1 0.000000342 -0.000000492 0.000000284 41 1 0.000000231 -0.000000437 0.000000250 42 1 0.000000606 -0.000001031 0.000000556 43 1 -0.000000247 -0.000001149 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000069 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 3.05D-11 DEPred=-2.78D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00291 0.00386 0.00447 0.00874 Eigenvalues --- 0.01234 0.01417 0.01568 0.01666 0.01827 Eigenvalues --- 0.01884 0.01973 0.02001 0.02042 0.02121 Eigenvalues --- 0.02133 0.02148 0.02174 0.02185 0.02213 Eigenvalues --- 0.02227 0.02237 0.02260 0.02339 0.02447 Eigenvalues --- 0.02479 0.02557 0.02597 0.02626 0.02844 Eigenvalues --- 0.03107 0.03833 0.04613 0.05354 0.05684 Eigenvalues --- 0.05736 0.05942 0.06640 0.06815 0.07602 Eigenvalues --- 0.08063 0.08520 0.09232 0.10320 0.12478 Eigenvalues --- 0.13127 0.14557 0.15577 0.15826 0.15897 Eigenvalues --- 0.15965 0.16000 0.16002 0.16019 0.16097 Eigenvalues --- 0.16503 0.17515 0.19422 0.20468 0.21263 Eigenvalues --- 0.22020 0.22547 0.22885 0.22958 0.23977 Eigenvalues --- 0.24100 0.24303 0.24402 0.24708 0.24994 Eigenvalues --- 0.25418 0.25854 0.26240 0.27346 0.28772 Eigenvalues --- 0.29288 0.29856 0.30912 0.31917 0.32424 Eigenvalues --- 0.33200 0.34300 0.34419 0.34969 0.35160 Eigenvalues --- 0.35265 0.35322 0.35392 0.35434 0.35475 Eigenvalues --- 0.35539 0.35636 0.35777 0.35811 0.35982 Eigenvalues --- 0.36033 0.36265 0.36961 0.40794 0.42548 Eigenvalues --- 0.42765 0.43832 0.45052 0.46089 0.46633 Eigenvalues --- 0.46934 0.47873 0.48450 0.49561 0.50250 Eigenvalues --- 0.51584 0.51679 0.51826 0.53031 0.53991 Eigenvalues --- 0.54787 0.56599 0.57469 0.59128 0.60839 Eigenvalues --- 0.65070 0.68274 1.33010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.03119807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.41261295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 0.00000 0.00000 0.00000 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-2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 -0.00000 0.00000 0.00001 0.00001 -0.10104 D76 3.01425 0.00000 0.00000 0.00001 0.00001 3.01426 D77 1.23576 -0.00000 0.00000 0.00001 0.00001 1.23577 D78 -1.93213 0.00000 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0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.055598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714824 5.283727 7.309060 2 9 0 -1.130374 7.886330 3.768933 3 9 0 3.826270 9.716508 3.933262 4 8 0 3.137640 5.680849 4.877200 5 1 0 3.380813 5.430047 3.960008 6 7 0 5.335956 7.391605 0.973723 7 7 0 4.510248 5.992797 2.527544 8 7 0 5.002902 7.110383 3.114384 9 7 0 2.012576 7.549081 8.470225 10 7 0 -0.431820 9.366588 15.445787 11 6 0 4.730238 6.212083 1.245468 12 6 0 5.485303 7.930069 2.170496 13 6 0 4.930811 7.266214 4.557773 14 6 0 3.525322 6.992672 5.056351 15 6 0 2.377725 8.046684 4.914708 16 6 0 1.040001 7.523734 4.556919 17 6 0 0.084629 8.353369 4.103964 18 6 0 0.277551 9.784802 4.203521 19 6 0 1.553433 10.216494 4.185627 20 6 0 2.587028 9.398808 4.376361 21 6 0 3.030349 7.621053 6.288093 22 6 0 2.280742 6.932597 7.358752 23 6 0 1.075175 5.487425 8.887485 24 6 0 1.326178 6.745621 9.353968 25 6 0 0.940859 7.293134 10.667806 26 6 0 0.253415 6.519208 11.609371 27 6 0 -0.101797 7.047217 12.837630 28 6 0 0.228709 8.370368 13.146675 29 6 0 0.915449 9.153488 12.215179 30 6 0 1.265612 8.614966 10.988927 31 6 0 -0.136874 8.921815 14.418772 32 1 0 4.443822 5.496623 0.488045 33 1 0 5.924472 8.890461 2.396124 34 1 0 0.834940 6.468751 4.676341 35 1 0 -0.580565 10.403760 4.459105 36 1 0 3.635174 8.426707 6.690384 37 1 0 0.561147 4.674035 9.376897 38 1 0 -0.009860 5.491660 11.387355 39 1 0 -0.634142 6.439731 13.560169 40 1 0 1.171390 10.179020 12.455063 41 1 0 1.797418 9.215154 10.261705 42 1 0 5.269823 8.266245 4.808499 43 1 0 5.592491 6.534112 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234615 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845356 4.930350 4.201402 0.000000 5 H 3.743404 5.140102 4.309628 0.981466 0.000000 6 N 7.595541 7.061967 4.055021 4.795457 4.072860 7 N 5.583912 6.078087 4.038551 2.739024 1.908996 8 N 5.634131 6.216720 2.974376 2.937736 2.483904 9 N 2.562965 5.665158 5.345210 4.203080 5.167633 10 N 9.353297 11.791016 12.279740 11.748223 12.726179 11 C 6.835328 6.596799 4.508036 4.001007 3.130696 12 C 6.901049 6.806181 3.008504 4.230456 3.725767 13 C 4.673586 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715682 3.693951 2.418643 2.485166 2.960477 16 C 3.612104 2.337290 3.600071 2.810497 3.196753 17 C 4.727883 1.344100 3.985871 4.130512 4.408102 18 C 5.654184 2.403188 3.559650 5.047413 5.352889 19 C 5.840725 3.578564 2.340825 4.853871 5.128382 20 C 5.127900 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676837 2.908478 3.875470 23 C 1.715246 6.067847 7.070927 4.513708 5.440523 24 C 2.543586 6.207131 6.667885 4.945359 5.920056 25 C 3.989726 7.227471 7.717022 6.399721 7.376925 26 C 4.706889 8.078141 9.050452 7.371819 8.335445 27 C 6.080715 9.165334 10.091710 8.702262 9.672434 28 C 6.768577 9.488068 9.982060 9.169493 10.147713 29 C 6.299528 8.782377 8.796592 8.416845 9.385620 30 C 4.984011 7.641987 7.586355 7.033259 8.001468 31 C 8.198321 10.746084 11.237614 10.595654 11.573776 32 H 7.349762 6.895404 5.482547 4.583092 3.631659 33 H 7.407199 7.256979 2.729028 4.921766 4.570601 34 H 3.018226 2.587543 4.477517 2.442040 2.841392 35 H 6.293313 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680519 8.106832 5.281975 6.153434 38 H 4.432862 8.064140 9.387692 7.233579 8.164921 39 H 6.777193 9.909954 11.104499 9.497167 10.454779 40 H 7.123241 9.273802 8.937752 9.029047 9.979992 41 H 4.917424 7.245262 6.664593 6.578784 7.519678 42 H 5.271265 6.495195 2.225567 3.351894 3.511739 43 H 4.669688 6.972016 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149759 0.000000 10 N 15.703771 14.236836 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889109 12.317396 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971078 3.803243 3.318039 3.608690 10.979040 16 C 5.595711 4.301714 4.237494 4.032432 11.141356 17 C 6.188686 5.257709 5.168529 4.840258 11.398697 18 C 6.461149 5.924856 5.537840 5.119914 11.272385 19 C 5.709974 5.415867 4.763856 5.067908 11.465373 20 C 4.812839 4.326409 3.558922 4.528930 11.473739 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578332 2.458343 5.386331 26 C 11.819911 10.043770 9.750483 3.742930 4.826511 27 C 13.055269 11.343749 10.981961 4.878183 3.505835 28 C 13.237171 11.694031 11.181563 5.072068 2.591268 29 C 12.207188 10.805684 10.183615 4.219299 3.506761 30 C 10.879735 9.433898 8.845312 2.835124 4.828024 31 C 14.596669 13.098709 12.549413 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348261 14.523183 34 H 5.900863 4.283895 4.497034 4.116734 11.224220 35 H 7.498412 7.007417 6.620401 5.564409 11.036531 36 H 6.053454 4.900909 4.048600 2.563374 9.699531 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958854 9.807655 4.102789 5.627077 39 H 13.963050 12.181269 11.888670 5.843227 3.487547 40 H 12.527349 11.279542 10.552029 4.848000 3.489234 41 H 10.105108 8.806832 8.111066 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953000 12.119050 43 H 4.151259 2.777278 2.083056 5.069456 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128741 5.061702 3.899323 2.590035 1.480202 17 C 5.859845 5.751935 4.987317 3.820590 2.451459 18 C 6.429682 5.890152 5.302980 4.367072 2.817369 19 C 5.896773 4.974745 4.499925 3.878084 2.432918 20 C 4.954903 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870355 2.617946 2.687741 23 C 8.502061 8.398433 6.064357 4.790259 4.901980 24 C 8.810224 8.384718 6.022282 4.833920 4.744001 25 C 10.213154 9.657222 7.297462 6.185318 5.977505 26 C 11.293660 10.883728 8.494768 7.339729 7.187795 27 C 12.586669 12.074057 9.691808 8.585294 8.361798 28 C 12.905839 12.177937 9.853840 8.844153 8.514008 29 C 11.980778 11.102971 8.849904 7.920188 7.527293 30 C 10.616613 9.799980 7.524132 6.552373 6.201281 31 C 14.302704 13.513426 11.209895 10.236610 9.869969 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197125 5.480929 4.174466 2.767139 2.219658 35 H 7.490143 6.939137 6.342649 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266447 9.315647 7.002665 5.729706 5.880974 38 H 11.218084 11.004233 8.614085 7.404874 7.356893 39 H 13.434294 13.015120 10.615786 9.482711 9.295033 40 H 12.411970 11.377168 9.218724 8.392541 7.928371 41 H 9.945472 8.984409 6.793480 5.917837 5.503859 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120761 4.175542 4.701418 4.624033 3.882096 23 C 4.785561 5.663647 6.406495 6.685828 6.159128 24 C 4.868166 5.629284 6.071519 6.229796 5.779768 25 C 6.116040 6.703824 6.959552 7.137221 6.835643 26 C 7.166929 7.728116 8.093905 8.394757 8.127379 27 C 8.372631 8.832764 9.065656 9.361691 9.184380 28 C 8.669423 9.043875 9.054447 9.244645 9.139900 29 C 7.830744 8.192817 8.061770 8.124697 8.018817 30 C 6.527819 6.990413 6.956042 6.995186 6.788710 31 C 10.029746 10.332834 10.260012 10.452300 10.416198 32 H 5.678989 6.343377 7.039251 6.656099 5.813238 33 H 5.513169 6.108105 5.996185 4.905779 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393466 3.716288 2.719981 37 H 5.619811 6.447355 7.277650 7.658510 7.171683 38 H 7.203221 7.825989 8.373837 8.754018 8.435857 39 H 9.221515 9.674630 9.978354 10.340767 10.172237 40 H 8.333576 8.617129 8.309170 8.278342 8.238822 41 H 5.998264 6.449349 6.271849 6.162868 5.940917 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344900 9.049777 9.480733 10.914474 33 H 5.013459 6.460470 8.788293 8.611402 9.788186 34 H 2.957257 3.082341 4.330641 4.711493 6.048842 35 H 4.911960 5.352009 6.820731 6.401353 7.109057 36 H 1.084771 2.124516 4.474397 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149338 6.477271 6.206925 7.349717 43 H 3.055405 4.069636 6.033439 6.079953 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928499 13.250632 13.647949 12.780757 11.405859 33 H 11.075543 12.195840 12.177297 11.026030 9.778402 34 H 6.957559 8.235214 8.702311 8.003023 6.681352 35 H 8.179949 9.038544 8.958988 7.997369 7.017601 36 H 6.266680 7.325065 7.300060 6.200683 4.912000 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629504 9.736902 9.744169 8.637515 7.372448 43 H 8.475201 9.679295 9.902804 8.966650 7.654561 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093409 5.613456 6.080083 0.000000 35 H 10.079086 8.068072 6.990098 4.187498 0.000000 36 H 8.614027 6.907120 4.888417 3.966267 5.163313 37 H 6.629583 9.734655 9.760876 5.038968 7.636617 38 H 4.579474 11.774136 11.296477 6.834187 8.512055 39 H 2.673054 14.055447 13.177913 9.004524 9.927022 40 H 2.673625 13.260587 11.199752 8.624837 8.188724 41 H 4.594424 10.786815 8.888497 6.298047 6.382613 42 H 11.046242 5.198020 2.576386 4.787133 6.238436 43 H 11.257249 4.795942 3.547663 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630408 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509406 6.336589 4.950424 4.296916 0.000000 41 H 4.093084 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880018 10.713761 8.884019 43 H 3.190408 6.906006 8.539484 10.563568 9.380964 41 42 43 41 H 0.000000 42 H 6.534178 0.000000 43 H 6.999222 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136732466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000029 -0.000018 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3314 1212. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2006 760. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001138 0.000000063 -0.000000433 2 9 0.000000535 0.000001938 -0.000000456 3 9 0.000001394 -0.000000216 0.000000582 4 8 -0.000000503 -0.000000082 -0.000000251 5 1 -0.000000534 -0.000000038 -0.000000122 6 7 0.000000899 -0.000000327 0.000000429 7 7 -0.000000124 -0.000000297 0.000000035 8 7 0.000000427 -0.000000563 0.000000163 9 7 -0.000000222 -0.000000217 0.000000153 10 7 -0.000000400 -0.000000418 -0.000000304 11 6 0.000000155 -0.000000319 0.000000246 12 6 0.000000848 -0.000000565 0.000000679 13 6 0.000000154 -0.000000799 0.000000362 14 6 -0.000000078 -0.000000286 0.000000100 15 6 0.000000513 0.000000191 0.000000007 16 6 0.000000274 0.000000958 -0.000000188 17 6 0.000000892 0.000001355 -0.000000133 18 6 0.000001353 0.000001272 0.000000094 19 6 0.000001488 0.000000824 0.000000336 20 6 0.000001169 0.000000165 0.000000468 21 6 0.000000158 -0.000000231 0.000000120 22 6 -0.000000376 -0.000000175 -0.000000129 23 6 -0.000001177 0.000000255 -0.000000541 24 6 -0.000000777 -0.000000051 -0.000000244 25 6 -0.000000685 -0.000000079 -0.000000246 26 6 -0.000001076 0.000000064 -0.000000591 27 6 -0.000001110 -0.000000163 -0.000000423 28 6 -0.000000566 -0.000000283 -0.000000225 29 6 -0.000000037 -0.000000207 -0.000000042 30 6 -0.000000198 -0.000000443 -0.000000059 31 6 -0.000000673 -0.000000017 0.000000377 32 1 0.000000040 0.000000078 -0.000000034 33 1 0.000001229 -0.000000926 0.000000770 34 1 -0.000000150 0.000000968 -0.000000411 35 1 0.000001611 0.000001612 0.000000079 36 1 0.000000413 -0.000000582 0.000000383 37 1 -0.000001638 0.000000302 -0.000000749 38 1 -0.000001535 0.000000189 -0.000000641 39 1 -0.000001445 0.000000081 -0.000000550 40 1 0.000000272 -0.000000461 0.000000298 41 1 0.000000164 -0.000000378 0.000000209 42 1 0.000000618 -0.000000998 0.000000576 43 1 -0.000000165 -0.000001194 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000071 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 125 153 DE= 1.27D-11 DEPred=-9.06D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00286 0.00384 0.00502 0.00875 Eigenvalues --- 0.01235 0.01413 0.01570 0.01672 0.01827 Eigenvalues --- 0.01882 0.01972 0.02001 0.02041 0.02121 Eigenvalues --- 0.02133 0.02148 0.02174 0.02185 0.02213 Eigenvalues --- 0.02227 0.02237 0.02259 0.02339 0.02447 Eigenvalues --- 0.02472 0.02556 0.02597 0.02624 0.02847 Eigenvalues --- 0.03110 0.03833 0.04566 0.05378 0.05684 Eigenvalues --- 0.05744 0.05942 0.06640 0.06815 0.07600 Eigenvalues --- 0.08066 0.08515 0.09233 0.10313 0.12468 Eigenvalues --- 0.13114 0.14554 0.15567 0.15825 0.15894 Eigenvalues --- 0.15965 0.16000 0.16002 0.16019 0.16097 Eigenvalues --- 0.16492 0.17515 0.19435 0.20470 0.21264 Eigenvalues --- 0.22017 0.22526 0.22884 0.22950 0.23980 Eigenvalues --- 0.24102 0.24303 0.24398 0.24707 0.24994 Eigenvalues --- 0.25417 0.25854 0.26229 0.27273 0.28734 Eigenvalues --- 0.29250 0.29856 0.30855 0.31912 0.32413 Eigenvalues --- 0.33198 0.34299 0.34415 0.34969 0.35155 Eigenvalues --- 0.35268 0.35318 0.35392 0.35432 0.35475 Eigenvalues --- 0.35536 0.35636 0.35770 0.35808 0.35971 Eigenvalues --- 0.36019 0.36257 0.36961 0.40728 0.42540 Eigenvalues --- 0.42765 0.43790 0.44986 0.46078 0.46549 Eigenvalues --- 0.46928 0.47880 0.48451 0.49561 0.50028 Eigenvalues --- 0.51544 0.51617 0.51820 0.53030 0.53978 Eigenvalues --- 0.54688 0.56574 0.57439 0.59104 0.60826 Eigenvalues --- 0.65036 0.68273 1.32988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.07511415D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.46109417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 -0.00000 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2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 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D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88825 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50199 0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 -0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00000 0.00000 -0.10104 D76 3.01426 -0.00000 0.00000 0.00000 0.00000 3.01426 D77 1.23577 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.398781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714810 5.283727 7.309053 2 9 0 -1.130377 7.886364 3.768946 3 9 0 3.826280 9.716504 3.933259 4 8 0 3.137628 5.680848 4.877193 5 1 0 3.380802 5.430046 3.960001 6 7 0 5.335971 7.391594 0.973725 7 7 0 4.510242 5.992793 2.527540 8 7 0 5.002903 7.110373 3.114383 9 7 0 2.012576 7.549077 8.470223 10 7 0 -0.431824 9.366590 15.445783 11 6 0 4.730240 6.212077 1.245466 12 6 0 5.485316 7.930056 2.170499 13 6 0 4.930809 7.266202 4.557772 14 6 0 3.525318 6.992668 5.056347 15 6 0 2.377729 8.046687 4.914707 16 6 0 1.039999 7.523747 4.556918 17 6 0 0.084631 8.353392 4.103975 18 6 0 0.277564 9.784823 4.203542 19 6 0 1.553448 10.216507 4.185644 20 6 0 2.587038 9.398812 4.376366 21 6 0 3.030349 7.621048 6.288092 22 6 0 2.280738 6.932594 7.358749 23 6 0 1.075163 5.487426 8.887479 24 6 0 1.326173 6.745619 9.353964 25 6 0 0.940856 7.293132 10.667803 26 6 0 0.253464 6.519189 11.609391 27 6 0 -0.101749 7.047199 12.837650 28 6 0 0.228705 8.370368 13.146671 29 6 0 0.915395 9.153505 12.215152 30 6 0 1.265559 8.614982 10.988902 31 6 0 -0.136878 8.921816 14.418768 32 1 0 4.443823 5.496620 0.488040 33 1 0 5.924493 8.890443 2.396130 34 1 0 0.834933 6.468764 4.676332 35 1 0 -0.580546 10.403785 4.459137 36 1 0 3.635180 8.426696 6.690385 37 1 0 0.561125 4.674040 9.376887 38 1 0 -0.009767 5.491625 11.387395 39 1 0 -0.634053 6.439698 13.560207 40 1 0 1.171297 10.179051 12.455019 41 1 0 1.797327 9.215183 10.261663 42 1 0 5.269825 8.266232 4.808501 43 1 0 5.592485 6.534097 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958507 5.286290 0.000000 4 O 2.845358 4.930352 4.201402 0.000000 5 H 3.743406 5.140110 4.309628 0.981466 0.000000 6 N 7.595545 7.061991 4.055024 4.795459 4.072862 7 N 5.583913 6.078098 4.038549 2.739023 1.908996 8 N 5.634133 6.216730 2.974377 2.937736 2.483905 9 N 2.562965 5.665150 5.345214 4.203081 5.167634 10 N 9.353298 11.790995 12.279744 11.748225 12.726181 11 C 6.835331 6.596819 4.508036 4.001008 3.130697 12 C 6.901052 6.806198 3.008508 4.230457 3.725768 13 C 4.673586 6.143681 2.759344 2.414721 2.476151 14 C 3.357544 4.912391 2.961620 1.379591 1.914327 15 C 3.715683 3.693951 2.418643 2.485166 2.960478 16 C 3.612105 2.337290 3.600069 2.810498 3.196756 17 C 4.727881 1.344100 3.985869 4.130514 4.408109 18 C 5.654179 2.403189 3.559650 5.047414 5.352895 19 C 5.840722 3.578564 2.340826 4.853871 5.128386 20 C 5.127900 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871153 3.251105 2.401359 3.216102 22 C 1.743991 5.043021 4.676841 2.908479 3.875471 23 C 1.715246 6.067840 7.070930 4.513709 5.440524 24 C 2.543586 6.207122 6.667889 4.945361 5.920057 25 C 3.989726 7.227459 7.717026 6.399722 7.376926 26 C 4.706889 8.078166 9.050461 7.371819 8.335445 27 C 6.080715 9.165351 10.091719 8.702262 9.672435 28 C 6.768578 9.488050 9.982064 9.169494 10.147715 29 C 6.299528 8.782325 8.796589 8.416847 9.385622 30 C 4.984011 7.641934 7.586352 7.033262 8.001469 31 C 8.198322 10.746065 11.237618 10.595656 11.573778 32 H 7.349766 6.895427 5.482546 4.583094 3.631661 33 H 7.407203 7.256996 2.729037 4.921767 4.570603 34 H 3.018231 2.587543 4.477514 2.442040 2.841393 35 H 6.293304 2.667600 4.490993 6.025424 6.378048 36 H 3.734813 5.615807 3.049896 3.327899 4.061972 37 H 2.445126 6.680510 8.106835 5.281977 6.153436 38 H 4.432862 8.064199 9.387706 7.233577 8.164921 39 H 6.777193 9.909994 11.104511 9.497166 10.454779 40 H 7.123241 9.273725 8.937745 9.029050 9.979994 41 H 4.917424 7.245176 6.664583 6.578788 7.519681 42 H 5.271265 6.495195 2.225570 3.351895 3.511739 43 H 4.669688 6.972019 3.800555 2.603248 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201662 6.631428 6.149760 0.000000 10 N 15.703775 14.236837 13.663462 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435248 12 C 1.320801 2.198008 1.339970 7.203582 14.605114 13 C 3.609055 2.433165 1.453565 4.889108 12.317396 14 C 4.483906 2.892178 2.443018 3.775252 11.368151 15 C 4.971085 3.803243 3.318040 3.608691 10.979039 16 C 5.595723 4.301718 4.237498 4.032431 11.141351 17 C 6.188707 5.257719 5.168538 4.840250 11.398680 18 C 6.461173 5.924866 5.537850 5.119902 11.272362 19 C 5.709995 5.415874 4.763864 5.067899 11.465357 20 C 4.812850 4.326412 3.558926 4.528929 11.473734 21 C 5.797503 4.356954 3.771497 2.408888 9.944690 22 C 7.093213 5.403193 5.045437 1.298976 8.870313 23 C 9.187375 7.245964 7.168664 2.302879 7.767257 24 C 9.312582 7.570014 7.251466 1.377567 6.860780 25 C 10.644336 8.983055 8.578332 2.458342 5.386332 26 C 11.819914 10.043768 9.750479 3.742929 4.826512 27 C 13.055272 11.343747 10.981957 4.878183 3.505835 28 C 13.237175 11.694031 11.181563 5.072068 2.591268 29 C 12.207192 10.805686 10.183620 4.219299 3.506762 30 C 10.879738 9.433901 8.845317 2.835124 4.828024 31 C 14.596673 13.098710 12.549414 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592950 16.201317 33 H 2.148521 3.227035 2.129287 7.348263 14.523186 34 H 5.900870 4.283894 4.497034 4.116738 11.224222 35 H 7.498438 7.007428 6.620410 5.564392 11.036498 36 H 6.053457 4.900908 4.048600 2.563374 9.699532 37 H 10.039791 8.015497 8.055065 3.345831 7.735469 38 H 11.858809 9.958850 9.807647 4.102788 5.627077 39 H 13.963053 12.181266 11.888664 5.843227 3.487547 40 H 12.527352 11.279545 10.552036 4.848000 3.489235 41 H 10.105112 8.806836 8.111076 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119050 43 H 4.151256 2.777279 2.083055 5.069453 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612258 1.516180 0.000000 15 C 4.729000 4.147454 2.693469 1.564602 0.000000 16 C 5.128750 5.061712 3.899324 2.590035 1.480202 17 C 5.859863 5.751951 4.987319 3.820590 2.451459 18 C 6.429702 5.890170 5.302982 4.367072 2.817368 19 C 5.896789 4.974761 4.499926 3.878084 2.432918 20 C 4.954910 3.927226 3.173987 2.670632 1.470328 21 C 5.504808 4.803844 2.594546 1.468690 1.579009 22 C 6.625062 6.179174 3.870354 2.617946 2.687741 23 C 8.502063 8.398435 6.064356 4.790259 4.901981 24 C 8.810227 8.384720 6.022281 4.833920 4.744002 25 C 10.213156 9.657224 7.297460 6.185318 5.977505 26 C 11.293662 10.883727 8.494758 7.339727 7.187806 27 C 12.586671 12.074057 9.691800 8.585293 8.361807 28 C 12.905841 12.177939 9.853839 8.844154 8.514007 29 C 11.980779 11.102976 8.849911 7.920190 7.527282 30 C 10.616615 9.799984 7.524140 6.552374 6.201268 31 C 14.302707 13.513428 11.209895 10.236611 9.869969 32 H 1.080558 3.136397 4.464448 4.894001 5.510623 33 H 3.150225 1.079875 2.880670 4.053930 4.431105 34 H 5.197129 5.480934 4.174465 2.767139 2.219658 35 H 7.490164 6.939156 6.342648 5.371267 3.809836 36 H 5.979201 4.909076 2.751988 2.176830 2.208761 37 H 9.266450 9.315650 7.002665 5.729707 5.880974 38 H 11.218087 11.004230 8.614068 7.404872 7.356914 39 H 13.434296 13.015118 10.615773 9.482709 9.295048 40 H 12.411972 11.377174 9.218737 8.392544 7.928352 41 H 9.945473 8.984417 6.793497 5.917841 5.503834 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892270 3.181469 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739512 4.074936 3.652113 2.647955 22 C 3.120761 4.175537 4.701409 4.624028 3.882095 23 C 4.785561 5.663641 6.406485 6.685822 6.159127 24 C 4.868165 5.629276 6.071507 6.229788 5.779766 25 C 6.116038 6.703814 6.959537 7.137211 6.835641 26 C 7.166948 7.728136 8.093921 8.394769 8.127389 27 C 8.372646 8.832778 9.065665 9.361699 9.184388 28 C 8.669418 9.043860 9.054426 9.244630 9.139895 29 C 7.830720 8.192774 8.061718 8.124659 8.018799 30 C 6.527793 6.990367 6.955988 6.995147 6.788691 31 C 10.029742 10.332818 10.259990 10.452285 10.416193 32 H 5.678999 6.343397 7.039272 6.656115 5.813246 33 H 5.513179 6.108121 5.996204 4.905797 3.913870 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478787 4.393323 4.393459 3.716282 2.719980 37 H 5.619809 6.447347 7.277638 7.658502 7.171681 38 H 7.203259 7.826036 8.373880 8.754049 8.435878 39 H 9.221541 9.674661 9.978381 10.340787 10.172253 40 H 8.333539 8.617065 8.309094 8.278285 8.238794 41 H 5.998217 6.449273 6.271762 6.162802 5.940882 42 H 4.301860 5.233564 5.253072 4.242992 2.943947 43 H 4.682502 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102574 4.727441 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772775 2.484192 1.398507 31 C 8.822200 7.723066 6.622631 5.703384 4.228931 32 H 6.336537 7.344903 9.049781 9.480736 10.914477 33 H 5.013462 6.460473 8.788296 8.611404 9.788188 34 H 2.957259 3.082345 4.330646 4.711498 6.048845 35 H 4.911952 5.351997 6.820717 6.401336 7.109034 36 H 1.084771 2.124516 4.474396 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760562 4.149337 6.477269 6.206923 7.349716 43 H 3.055403 4.069634 6.033437 6.079951 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928504 13.250637 13.647952 12.780758 11.405860 33 H 11.075541 12.195839 12.177299 11.026036 9.778408 34 H 6.957583 8.235234 8.702313 8.003007 6.681334 35 H 8.179964 9.038551 8.958958 7.997301 7.017532 36 H 6.266675 7.325061 7.300060 6.200688 4.912005 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629493 9.736893 9.744169 8.637523 7.372457 43 H 8.475182 9.679280 9.902803 8.966664 7.654576 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093411 5.613460 6.080088 0.000000 35 H 10.079054 8.068095 6.990117 4.187499 0.000000 36 H 8.614027 6.907122 4.888420 3.966269 5.163303 37 H 6.629584 9.734659 9.760878 5.038971 7.636601 38 H 4.579475 11.774143 11.296472 6.834230 8.512102 39 H 2.673054 14.055454 13.177910 9.004555 9.927051 40 H 2.673625 13.260587 11.199760 8.624810 8.188626 41 H 4.594425 10.786814 8.888508 6.298011 6.382504 42 H 11.046242 5.198020 2.576386 4.787131 6.238432 43 H 11.257249 4.795942 3.547659 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630399 2.244217 0.000000 39 H 8.328803 4.695335 2.451466 0.000000 40 H 6.509414 6.336589 4.950424 4.296916 0.000000 41 H 4.093096 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479696 8.880000 10.713747 8.884033 43 H 3.190405 6.906006 8.539452 10.563543 9.380989 41 42 43 41 H 0.000000 42 H 6.534197 0.000000 43 H 6.999253 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135224382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000041 0.000029 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2022 744. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000986 0.000000256 -0.000000483 2 9 0.000000737 0.000002083 -0.000000410 3 9 0.000001409 -0.000000221 0.000000608 4 8 -0.000000562 -0.000000107 0.000000037 5 1 -0.000000505 -0.000000011 -0.000000342 6 7 0.000000628 -0.000000471 0.000000661 7 7 0.000000007 -0.000000376 0.000000118 8 7 0.000000224 -0.000000630 0.000000564 9 7 -0.000000237 -0.000000168 -0.000000235 10 7 -0.000000595 -0.000000126 0.000000243 11 6 0.000000378 0.000000103 -0.000000069 12 6 0.000000926 -0.000000702 0.000000161 13 6 0.000000344 -0.000000868 0.000000348 14 6 0.000000068 -0.000000255 0.000000119 15 6 0.000000435 0.000000252 0.000000250 16 6 0.000000444 0.000000787 -0.000000169 17 6 0.000000480 0.000001294 -0.000000228 18 6 0.000001408 0.000001381 0.000000060 19 6 0.000001665 0.000000566 0.000000407 20 6 0.000001077 0.000000331 0.000000280 21 6 0.000000049 -0.000000283 0.000000038 22 6 -0.000000382 -0.000000080 -0.000000046 23 6 -0.000001318 -0.000000018 -0.000000473 24 6 -0.000000676 -0.000000077 -0.000000268 25 6 -0.000000694 -0.000000161 -0.000000228 26 6 -0.000001251 0.000000019 -0.000000273 27 6 -0.000001090 0.000000078 -0.000000464 28 6 -0.000000564 -0.000000082 -0.000000131 29 6 -0.000000181 -0.000000532 0.000000134 30 6 -0.000000115 -0.000000038 0.000000172 31 6 -0.000000341 -0.000000580 -0.000000673 32 1 0.000000011 0.000000074 0.000000033 33 1 0.000001235 -0.000000875 0.000000785 34 1 -0.000000176 0.000000990 -0.000000343 35 1 0.000001537 0.000001614 0.000000059 36 1 0.000000401 -0.000000649 0.000000354 37 1 -0.000001645 0.000000290 -0.000000691 38 1 -0.000001589 0.000000190 -0.000000695 39 1 -0.000001499 0.000000116 -0.000000641 40 1 0.000000341 -0.000000512 0.000000283 41 1 0.000000242 -0.000000435 0.000000231 42 1 0.000000594 -0.000001007 0.000000561 43 1 -0.000000232 -0.000001160 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000064 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -3.23D-11 DEPred=-3.40D-11 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00286 0.00384 0.00502 0.00875 Eigenvalues --- 0.01235 0.01413 0.01570 0.01672 0.01827 Eigenvalues --- 0.01882 0.01972 0.02001 0.02041 0.02121 Eigenvalues --- 0.02133 0.02148 0.02174 0.02185 0.02213 Eigenvalues --- 0.02227 0.02237 0.02259 0.02339 0.02447 Eigenvalues --- 0.02472 0.02556 0.02597 0.02624 0.02847 Eigenvalues --- 0.03110 0.03833 0.04566 0.05378 0.05684 Eigenvalues --- 0.05744 0.05942 0.06640 0.06815 0.07600 Eigenvalues --- 0.08066 0.08515 0.09233 0.10313 0.12468 Eigenvalues --- 0.13114 0.14554 0.15567 0.15825 0.15894 Eigenvalues --- 0.15965 0.16000 0.16002 0.16019 0.16097 Eigenvalues --- 0.16492 0.17515 0.19435 0.20470 0.21264 Eigenvalues --- 0.22017 0.22526 0.22884 0.22950 0.23980 Eigenvalues --- 0.24102 0.24303 0.24398 0.24707 0.24994 Eigenvalues --- 0.25417 0.25854 0.26229 0.27273 0.28734 Eigenvalues --- 0.29250 0.29856 0.30855 0.31912 0.32413 Eigenvalues --- 0.33198 0.34299 0.34415 0.34969 0.35155 Eigenvalues --- 0.35268 0.35318 0.35392 0.35432 0.35475 Eigenvalues --- 0.35536 0.35636 0.35770 0.35808 0.35971 Eigenvalues --- 0.36019 0.36257 0.36961 0.40728 0.42540 Eigenvalues --- 0.42765 0.43790 0.44986 0.46078 0.46549 Eigenvalues --- 0.46928 0.47880 0.48451 0.49561 0.50028 Eigenvalues --- 0.51544 0.51617 0.51820 0.53030 0.53978 Eigenvalues --- 0.54688 0.56574 0.57439 0.59104 0.60826 Eigenvalues --- 0.65036 0.68273 1.32988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.87448205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.46109406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 -0.00000 0.00000 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-0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 0.00000 0.00000 -0.10104 D76 3.01426 0.00000 0.00000 -0.00000 -0.00000 3.01426 D77 1.23577 -0.00000 0.00000 0.00000 0.00000 1.23577 D78 -1.93212 0.00000 0.00000 0.00000 0.00000 -1.93212 D79 -2.69641 -0.00000 0.00000 0.00000 0.00000 -2.69641 D80 0.41888 -0.00000 0.00000 0.00000 0.00000 0.41889 D81 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 -0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13142 -0.00000 0.00000 -0.00002 -0.00002 -3.13144 D86 0.01019 -0.00000 0.00000 -0.00002 -0.00002 0.01017 D87 0.01014 -0.00000 0.00000 -0.00002 -0.00002 0.01011 D88 -3.13144 -0.00000 0.00000 -0.00002 -0.00002 -3.13146 D89 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D90 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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=-8.334431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714817 5.283727 7.309058 2 9 0 -1.130372 7.886349 3.768934 3 9 0 3.826281 9.716506 3.933266 4 8 0 3.137633 5.680848 4.877198 5 1 0 3.380805 5.430047 3.960005 6 7 0 5.335958 7.391602 0.973724 7 7 0 4.510242 5.992795 2.527541 8 7 0 5.002901 7.110377 3.114384 9 7 0 2.012576 7.549079 8.470225 10 7 0 -0.431825 9.366589 15.445785 11 6 0 4.730233 6.212082 1.245466 12 6 0 5.485306 7.930063 2.170498 13 6 0 4.930810 7.266206 4.557773 14 6 0 3.525320 6.992669 5.056350 15 6 0 2.377728 8.046686 4.914709 16 6 0 1.040001 7.523742 4.556919 17 6 0 0.084634 8.353382 4.103965 18 6 0 0.277562 9.784814 4.203524 19 6 0 1.553445 10.216501 4.185631 20 6 0 2.587036 9.398810 4.376364 21 6 0 3.030350 7.621050 6.288094 22 6 0 2.280740 6.932595 7.358751 23 6 0 1.075170 5.487425 8.887483 24 6 0 1.326176 6.745620 9.353967 25 6 0 0.940858 7.293133 10.667806 26 6 0 0.253445 6.519196 11.609384 27 6 0 -0.101769 7.047206 12.837643 28 6 0 0.228706 8.370368 13.146673 29 6 0 0.915416 9.153498 12.215164 30 6 0 1.265581 8.614975 10.988913 31 6 0 -0.136878 8.921815 14.418770 32 1 0 4.443815 5.496625 0.488042 33 1 0 5.924480 8.890452 2.396127 34 1 0 0.834936 6.468760 4.676340 35 1 0 -0.580552 10.403775 4.459108 36 1 0 3.635179 8.426700 6.690386 37 1 0 0.561137 4.674037 9.376893 38 1 0 -0.009804 5.491638 11.387380 39 1 0 -0.634090 6.439711 13.560192 40 1 0 1.171334 10.179038 12.455038 41 1 0 1.797364 9.215171 10.261682 42 1 0 5.269826 8.266235 4.808502 43 1 0 5.592488 6.534100 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845356 4.930350 4.201401 0.000000 5 H 3.743404 5.140101 4.309628 0.981466 0.000000 6 N 7.595541 7.061968 4.055021 4.795458 4.072861 7 N 5.583912 6.078086 4.038550 2.739024 1.908996 8 N 5.634131 6.216720 2.974375 2.937736 2.483905 9 N 2.562965 5.665157 5.345209 4.203081 5.167633 10 N 9.353297 11.791010 12.279739 11.748223 12.726180 11 C 6.835329 6.596799 4.508036 4.001007 3.130696 12 C 6.901049 6.806181 3.008504 4.230457 3.725768 13 C 4.673585 6.143678 2.759341 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715683 3.693951 2.418643 2.485167 2.960477 16 C 3.612106 2.337290 3.600071 2.810497 3.196752 17 C 4.727885 1.344100 3.985871 4.130512 4.408101 18 C 5.654186 2.403188 3.559650 5.047413 5.352888 19 C 5.840727 3.578564 2.340825 4.853871 5.128381 20 C 5.127901 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676837 2.908478 3.875470 23 C 1.715246 6.067849 7.070927 4.513708 5.440523 24 C 2.543586 6.207132 6.667885 4.945360 5.920056 25 C 3.989726 7.227471 7.717022 6.399721 7.376925 26 C 4.706889 8.078163 9.050455 7.371818 8.335444 27 C 6.080715 9.165351 10.091712 8.702261 9.672434 28 C 6.768577 9.488064 9.982059 9.169493 10.147714 29 C 6.299528 8.782353 8.796587 8.416846 9.385621 30 C 4.984011 7.641963 7.586350 7.033260 8.001468 31 C 8.198321 10.746080 11.237613 10.595654 11.573776 32 H 7.349763 6.895403 5.482546 4.583093 3.631660 33 H 7.407200 7.256980 2.729029 4.921766 4.570602 34 H 3.018227 2.587543 4.477517 2.442041 2.841392 35 H 6.293316 2.667598 4.490993 6.025424 6.378042 36 H 3.734812 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680521 8.106833 5.281975 6.153435 38 H 4.432862 8.064182 9.387698 7.233577 8.164920 39 H 6.777193 9.909985 11.104504 9.497166 10.454779 40 H 7.123241 9.273763 8.937745 9.029048 9.979993 41 H 4.917424 7.245218 6.664584 6.578786 7.519680 42 H 5.271264 6.495195 2.225566 3.351894 3.511740 43 H 4.669687 6.972016 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703772 14.236837 13.663462 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605112 13 C 3.609055 2.433165 1.453565 4.889110 12.317397 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971079 3.803242 3.318039 3.608690 10.979039 16 C 5.595712 4.301714 4.237494 4.032432 11.141353 17 C 6.188686 5.257708 5.168529 4.840257 11.398693 18 C 6.461148 5.924854 5.537839 5.119914 11.272381 19 C 5.709974 5.415865 4.763856 5.067908 11.465370 20 C 4.812839 4.326408 3.558922 4.528930 11.473737 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578332 2.458343 5.386331 26 C 11.819911 10.043769 9.750480 3.742930 4.826511 27 C 13.055269 11.343748 10.981959 4.878183 3.505835 28 C 13.237171 11.694031 11.181563 5.072068 2.591268 29 C 12.207188 10.805686 10.183618 4.219300 3.506762 30 C 10.879735 9.433900 8.845315 2.835124 4.828024 31 C 14.596669 13.098710 12.549414 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348261 14.523184 34 H 5.900864 4.283895 4.497034 4.116733 11.224217 35 H 7.498412 7.007416 6.620400 5.564410 11.036527 36 H 6.053454 4.900908 4.048600 2.563374 9.699532 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958851 9.807650 4.102789 5.627077 39 H 13.963050 12.181267 11.888666 5.843227 3.487547 40 H 12.527349 11.279545 10.552034 4.848001 3.489234 41 H 10.105108 8.806835 8.111072 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.953000 12.119051 43 H 4.151258 2.777278 2.083056 5.069456 12.363627 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147450 2.693470 1.564603 0.000000 16 C 5.128741 5.061703 3.899323 2.590035 1.480202 17 C 5.859845 5.751935 4.987316 3.820590 2.451459 18 C 6.429681 5.890152 5.302980 4.367072 2.817369 19 C 5.896772 4.974745 4.499925 3.878084 2.432919 20 C 4.954902 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502061 8.398433 6.064356 4.790259 4.901980 24 C 8.810225 8.384719 6.022282 4.833920 4.744001 25 C 10.213154 9.657222 7.297462 6.185318 5.977505 26 C 11.293660 10.883727 8.494763 7.339728 7.187801 27 C 12.586669 12.074056 9.691804 8.585293 8.361803 28 C 12.905839 12.177937 9.853841 8.844153 8.514006 29 C 11.980778 11.102973 8.849910 7.920189 7.527286 30 C 10.616613 9.799982 7.524138 6.552374 6.201273 31 C 14.302705 13.513427 11.209896 10.236611 9.869968 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053928 4.431100 34 H 5.197126 5.480930 4.174466 2.767139 2.219658 35 H 7.490142 6.939137 6.342648 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315648 7.002664 5.729706 5.880974 38 H 11.218084 11.004230 8.614075 7.404872 7.356905 39 H 13.434294 13.015118 10.615779 9.482710 9.295042 40 H 12.411971 11.377171 9.218734 8.392543 7.928359 41 H 9.945472 8.984413 6.793492 5.917839 5.503844 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120761 4.175542 4.701418 4.624034 3.882096 23 C 4.785562 5.663649 6.406497 6.685830 6.159129 24 C 4.868166 5.629285 6.071520 6.229797 5.779768 25 C 6.116040 6.703824 6.959553 7.137222 6.835643 26 C 7.166941 7.728134 8.093924 8.394771 8.127386 27 C 8.372640 8.832778 9.065672 9.361703 9.184386 28 C 8.669421 9.043872 9.054445 9.244643 9.139898 29 C 7.830731 8.192798 8.061749 8.124682 8.018808 30 C 6.527804 6.990392 6.956020 6.995170 6.788700 31 C 10.029743 10.332830 10.260009 10.452298 10.416196 32 H 5.678989 6.343376 7.039249 6.656097 5.813237 33 H 5.513170 6.108106 5.996186 4.905779 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393327 4.393466 3.716288 2.719981 37 H 5.619811 6.447357 7.277651 7.658511 7.171683 38 H 7.203245 7.826023 8.373872 8.754043 8.435871 39 H 9.221531 9.674654 9.978380 10.340786 10.172248 40 H 8.333555 8.617097 8.309136 8.278316 8.238807 41 H 5.998237 6.449310 6.271807 6.162836 5.940898 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049778 9.480733 10.914474 33 H 5.013459 6.460471 8.788294 8.611402 9.788186 34 H 2.957256 3.082341 4.330642 4.711493 6.048841 35 H 4.911960 5.352010 6.820734 6.401356 7.109058 36 H 1.084771 2.124516 4.474396 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149338 6.477270 6.206924 7.349717 43 H 3.055405 4.069636 6.033438 6.079953 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647949 12.780756 11.405858 33 H 11.075541 12.195838 12.177297 11.026033 9.778405 34 H 6.957570 8.235222 8.702309 8.003010 6.681338 35 H 8.179972 9.038563 8.958986 7.997344 7.017575 36 H 6.266677 7.325063 7.300060 6.200687 4.912004 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629498 9.736898 9.744170 8.637521 7.372455 43 H 8.475191 9.679288 9.902805 8.966661 7.654573 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093406 5.613457 6.080084 0.000000 35 H 10.079083 8.068070 6.990098 4.187498 0.000000 36 H 8.614028 6.907120 4.888417 3.966267 5.163314 37 H 6.629583 9.734656 9.760876 5.038968 7.636620 38 H 4.579474 11.774138 11.296472 6.834209 8.512097 39 H 2.673054 14.055449 13.177910 9.004538 9.927054 40 H 2.673625 13.260586 11.199756 8.624817 8.188682 41 H 4.594424 10.786813 8.888502 6.298022 6.382564 42 H 11.046243 5.198020 2.576386 4.787133 6.238435 43 H 11.257251 4.795942 3.547662 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630403 2.244215 0.000000 39 H 8.328807 4.695334 2.451466 0.000000 40 H 6.509411 6.336588 4.950424 4.296916 0.000000 41 H 4.093092 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880007 10.713753 8.884029 43 H 3.190408 6.906006 8.539465 10.563555 9.380982 41 42 43 41 H 0.000000 42 H 6.534191 0.000000 43 H 6.999243 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136818041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000019 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2234 187. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2819 108. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001127 0.000000045 -0.000000400 2 9 0.000000529 0.000001924 -0.000000439 3 9 0.000001334 -0.000000242 0.000000592 4 8 -0.000000526 -0.000000049 -0.000000263 5 1 -0.000000523 -0.000000054 -0.000000116 6 7 0.000000909 -0.000000281 0.000000295 7 7 -0.000000078 -0.000000219 0.000000035 8 7 0.000000449 -0.000000605 0.000000098 9 7 -0.000000280 -0.000000177 0.000000219 10 7 -0.000000442 -0.000000371 -0.000000210 11 6 0.000000088 -0.000000431 0.000000317 12 6 0.000000814 -0.000000559 0.000000887 13 6 0.000000120 -0.000000792 0.000000373 14 6 -0.000000017 -0.000000243 0.000000056 15 6 0.000000562 0.000000186 -0.000000023 16 6 0.000000212 0.000000984 -0.000000226 17 6 0.000000940 0.000001485 -0.000000134 18 6 0.000001295 0.000001164 0.000000122 19 6 0.000001451 0.000000830 0.000000336 20 6 0.000001262 0.000000168 0.000000457 21 6 0.000000165 -0.000000224 0.000000103 22 6 -0.000000352 -0.000000213 -0.000000162 23 6 -0.000001151 0.000000275 -0.000000508 24 6 -0.000000794 -0.000000095 -0.000000271 25 6 -0.000000681 -0.000000085 -0.000000247 26 6 -0.000001091 0.000000065 -0.000000572 27 6 -0.000001107 -0.000000062 -0.000000420 28 6 -0.000000615 -0.000000222 -0.000000079 29 6 -0.000000071 -0.000000265 0.000000040 30 6 -0.000000180 -0.000000433 -0.000000040 31 6 -0.000000576 -0.000000156 0.000000048 32 1 0.000000046 0.000000092 -0.000000056 33 1 0.000001234 -0.000000922 0.000000743 34 1 -0.000000152 0.000000927 -0.000000405 35 1 0.000001648 0.000001606 0.000000085 36 1 0.000000416 -0.000000578 0.000000385 37 1 -0.000001623 0.000000308 -0.000000762 38 1 -0.000001553 0.000000197 -0.000000650 39 1 -0.000001458 0.000000085 -0.000000587 40 1 0.000000288 -0.000000479 0.000000281 41 1 0.000000186 -0.000000381 0.000000220 42 1 0.000000624 -0.000001019 0.000000576 43 1 -0.000000173 -0.000001183 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000053 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 125 155 DE= 1.77D-11 DEPred=-8.33D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00258 0.00383 0.00531 0.00869 Eigenvalues --- 0.01233 0.01405 0.01570 0.01677 0.01827 Eigenvalues --- 0.01882 0.01966 0.02005 0.02038 0.02121 Eigenvalues --- 0.02133 0.02150 0.02174 0.02185 0.02213 Eigenvalues --- 0.02226 0.02236 0.02259 0.02338 0.02447 Eigenvalues --- 0.02472 0.02556 0.02596 0.02623 0.02847 Eigenvalues --- 0.03099 0.03833 0.04558 0.05385 0.05684 Eigenvalues --- 0.05752 0.05942 0.06640 0.06819 0.07599 Eigenvalues --- 0.08068 0.08513 0.09234 0.10308 0.12467 Eigenvalues --- 0.13110 0.14589 0.15565 0.15824 0.15892 Eigenvalues --- 0.15965 0.16000 0.16002 0.16019 0.16095 Eigenvalues --- 0.16491 0.17516 0.19446 0.20470 0.21263 Eigenvalues --- 0.22015 0.22514 0.22883 0.22942 0.23982 Eigenvalues --- 0.24103 0.24303 0.24393 0.24708 0.24994 Eigenvalues --- 0.25417 0.25854 0.26228 0.27255 0.28740 Eigenvalues --- 0.29232 0.29861 0.30834 0.31908 0.32420 Eigenvalues --- 0.33200 0.34297 0.34409 0.34968 0.35155 Eigenvalues --- 0.35258 0.35314 0.35393 0.35431 0.35474 Eigenvalues --- 0.35540 0.35635 0.35774 0.35807 0.35979 Eigenvalues --- 0.36032 0.36262 0.36960 0.40815 0.42547 Eigenvalues --- 0.42765 0.43767 0.45011 0.46090 0.46596 Eigenvalues --- 0.46931 0.47880 0.48456 0.49553 0.50026 Eigenvalues --- 0.51521 0.51606 0.51820 0.53041 0.53973 Eigenvalues --- 0.54672 0.56616 0.57437 0.59113 0.60826 Eigenvalues --- 0.65067 0.68272 1.32927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.74113049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.45705912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 -0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 0.00000 0.00000 -0.00000 -0.00000 2.08120 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 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0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13886 0.00000 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2.45189 -0.00000 0.00000 0.00001 0.00001 2.45190 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00001 -0.00001 2.88825 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30847 D52 -0.81888 -0.00000 0.00000 -0.00001 -0.00001 -0.81890 D53 0.04938 0.00000 0.00000 0.00002 0.00002 0.04940 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50199 0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50085 D57 1.21320 0.00000 0.00000 0.00002 0.00002 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48201 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00002 0.00002 -0.10102 D76 3.01426 0.00000 0.00000 0.00002 0.00002 3.01428 D77 1.23577 0.00000 0.00000 0.00002 0.00002 1.23579 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-0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000033 0.000004 NO Predicted change in Energy=-1.709322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714843 5.283714 7.309063 2 9 0 -1.130379 7.886387 3.768994 3 9 0 3.826289 9.716500 3.933257 4 8 0 3.137628 5.680845 4.877187 5 1 0 3.380797 5.430044 3.959993 6 7 0 5.335950 7.391593 0.973710 7 7 0 4.510230 5.992789 2.527527 8 7 0 5.002898 7.110367 3.114370 9 7 0 2.012588 7.549071 8.470224 10 7 0 -0.431876 9.366606 15.445755 11 6 0 4.730220 6.212076 1.245452 12 6 0 5.485305 7.930052 2.170484 13 6 0 4.930814 7.266193 4.557760 14 6 0 3.525325 6.992662 5.056344 15 6 0 2.377740 8.046687 4.914716 16 6 0 1.040004 7.523755 4.556939 17 6 0 0.084635 8.353408 4.104011 18 6 0 0.277576 9.784837 4.203584 19 6 0 1.553462 10.216514 4.185673 20 6 0 2.587051 9.398813 4.376379 21 6 0 3.030368 7.621040 6.288095 22 6 0 2.280759 6.932585 7.358753 23 6 0 1.075191 5.487414 8.887486 24 6 0 1.326189 6.745612 9.353966 25 6 0 0.940860 7.293129 10.667800 26 6 0 0.253475 6.519183 11.609391 27 6 0 -0.101752 7.047198 12.837643 28 6 0 0.228681 8.370375 13.146655 29 6 0 0.915364 9.153515 12.215134 30 6 0 1.265543 8.614986 10.988889 31 6 0 -0.136917 8.921828 14.418745 32 1 0 4.443795 5.496623 0.488026 33 1 0 5.924486 8.890438 2.396114 34 1 0 0.834934 6.468773 4.676349 35 1 0 -0.580528 10.403802 4.459193 36 1 0 3.635205 8.426684 6.690386 37 1 0 0.561157 4.674027 9.376896 38 1 0 -0.009739 5.491613 11.387402 39 1 0 -0.634050 6.439695 13.560203 40 1 0 1.171249 10.179066 12.454993 41 1 0 1.797304 9.215190 10.261648 42 1 0 5.269836 8.266221 4.808489 43 1 0 5.592490 6.534084 5.027325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234624 0.000000 3 F 5.958512 5.286289 0.000000 4 O 2.845356 4.930355 4.201402 0.000000 5 H 3.743405 5.140118 4.309627 0.981466 0.000000 6 N 7.595543 7.062001 4.055021 4.795458 4.072860 7 N 5.583911 6.078111 4.038549 2.739023 1.908995 8 N 5.634129 6.216738 2.974376 2.937736 2.483903 9 N 2.562965 5.665120 5.345215 4.203082 5.167635 10 N 9.353297 11.790916 12.279740 11.748227 12.726182 11 C 6.835329 6.596833 4.508034 4.001007 3.130695 12 C 6.901049 6.806205 3.008505 4.230456 3.725767 13 C 4.673581 6.143684 2.759345 2.414721 2.476150 14 C 3.357543 4.912392 2.961621 1.379591 1.914327 15 C 3.715689 3.693951 2.418643 2.485165 2.960479 16 C 3.612116 2.337290 3.600068 2.810499 3.196761 17 C 4.727891 1.344100 3.985869 4.130516 4.408115 18 C 5.654188 2.403189 3.559650 5.047414 5.352900 19 C 5.840729 3.578563 2.340826 4.853871 5.128389 20 C 5.127906 4.059019 1.353881 3.791732 4.068727 21 C 2.869856 4.871150 3.251108 2.401359 3.216103 22 C 1.743991 5.043012 4.676844 2.908479 3.875472 23 C 1.715246 6.067831 7.070933 4.513708 5.440523 24 C 2.543586 6.207094 6.667891 4.945361 5.920057 25 C 3.989726 7.227414 7.717026 6.399723 7.376926 26 C 4.706889 8.078126 9.050462 7.371819 8.335445 27 C 6.080715 9.165299 10.091718 8.702262 9.672435 28 C 6.768577 9.487983 9.982061 9.169496 10.147716 29 C 6.299528 8.782252 8.796586 8.416850 9.385624 30 C 4.984011 7.641870 7.586350 7.033264 8.001471 31 C 8.198322 10.745990 11.237614 10.595658 11.573779 32 H 7.349765 6.895444 5.482545 4.583093 3.631660 33 H 7.407200 7.256999 2.729032 4.921766 4.570601 34 H 3.018242 2.587544 4.477513 2.442041 2.841398 35 H 6.293313 2.667600 4.490993 6.025423 6.378053 36 H 3.734811 5.615803 3.049902 3.327899 4.061972 37 H 2.445126 6.680503 8.106838 5.281976 6.153435 38 H 4.432861 8.064175 9.387708 7.233577 8.164921 39 H 6.777193 9.909946 11.104511 9.497167 10.454780 40 H 7.123241 9.273643 8.937739 9.029052 9.979996 41 H 4.917424 7.245109 6.664580 6.578791 7.519683 42 H 5.271260 6.495197 2.225572 3.351895 3.511739 43 H 4.669678 6.972022 3.800556 2.603249 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201662 6.631430 6.149763 0.000000 10 N 15.703776 14.236842 13.663471 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435248 12 C 1.320801 2.198008 1.339970 7.203584 14.605120 13 C 3.609055 2.433165 1.453565 4.889114 12.317411 14 C 4.483906 2.892178 2.443018 3.775254 11.368154 15 C 4.971085 3.803246 3.318041 3.608683 10.979022 16 C 5.595726 4.301725 4.237501 4.032414 11.141313 17 C 6.188714 5.257729 5.168544 4.840225 11.398619 18 C 6.461181 5.924876 5.537855 5.119876 11.272295 19 C 5.710000 5.415881 4.763868 5.067882 11.465311 20 C 4.812851 4.326415 3.558928 4.528920 11.473711 21 C 5.797503 4.356955 3.771497 2.408888 9.944691 22 C 7.093212 5.403194 5.045437 1.298976 8.870313 23 C 9.187373 7.245963 7.168663 2.302879 7.767256 24 C 9.312582 7.570015 7.251469 1.377567 6.860779 25 C 10.644336 8.983057 8.578336 2.458342 5.386331 26 C 11.819914 10.043769 9.750482 3.742929 4.826512 27 C 13.055272 11.343749 10.981962 4.878183 3.505835 28 C 13.237176 11.694035 11.181570 5.072068 2.591268 29 C 12.207193 10.805691 10.183628 4.219300 3.506762 30 C 10.879739 9.433905 8.845324 2.835124 4.828024 31 C 14.596674 13.098714 12.549422 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592950 16.201314 33 H 2.148521 3.227035 2.129287 7.348266 14.523195 34 H 5.900872 4.283900 4.497037 4.116722 11.224185 35 H 7.498447 7.007438 6.620416 5.564360 11.036413 36 H 6.053457 4.900909 4.048601 2.563379 9.699540 37 H 10.039789 8.015495 8.055064 3.345831 7.735468 38 H 11.858807 9.958850 9.807648 4.102788 5.627077 39 H 13.963052 12.181268 11.888668 5.843227 3.487547 40 H 12.527354 11.279551 10.552046 4.848000 3.489235 41 H 10.105113 8.806841 8.111085 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.953006 12.119067 43 H 4.151257 2.777278 2.083055 5.069462 12.363651 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612258 1.516180 0.000000 15 C 4.729001 4.147454 2.693469 1.564601 0.000000 16 C 5.128756 5.061713 3.899325 2.590036 1.480202 17 C 5.859873 5.751955 4.987321 3.820591 2.451459 18 C 6.429712 5.890175 5.302983 4.367071 2.817368 19 C 5.896796 4.974764 4.499927 3.878083 2.432917 20 C 4.954913 3.927226 3.173987 2.670632 1.470328 21 C 5.504809 4.803844 2.594546 1.468690 1.579009 22 C 6.625062 6.179174 3.870355 2.617946 2.687740 23 C 8.502062 8.398434 6.064356 4.790259 4.901980 24 C 8.810226 8.384722 6.022285 4.833921 4.743996 25 C 10.213156 9.657226 7.297468 6.185320 5.977495 26 C 11.293661 10.883729 8.494764 7.339728 7.187798 27 C 12.586671 12.074060 9.691808 8.585295 8.361796 28 C 12.905841 12.177943 9.853852 8.844156 8.513992 29 C 11.980780 11.102981 8.849926 7.920193 7.527265 30 C 10.616616 9.799989 7.524153 6.552377 6.201252 31 C 14.302707 13.513434 11.209909 10.236614 9.869952 32 H 1.080558 3.136397 4.464448 4.894001 5.510625 33 H 3.150225 1.079874 2.880671 4.053929 4.431103 34 H 5.197134 5.480935 4.174467 2.767139 2.219658 35 H 7.490176 6.939161 6.342648 5.371265 3.809835 36 H 5.979202 4.909076 2.751988 2.176830 2.208761 37 H 9.266448 9.315648 7.002664 5.729706 5.880974 38 H 11.218085 11.004230 8.614071 7.404872 7.356910 39 H 13.434295 13.015120 10.615780 9.482710 9.295039 40 H 12.411973 11.377181 9.218755 8.392547 7.928331 41 H 9.945475 8.984423 6.793513 5.917844 5.503816 42 H 4.148003 2.668053 1.085291 2.174098 2.902361 43 H 3.892270 3.181470 1.092836 2.117618 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739509 4.074932 3.652111 2.647955 22 C 3.120756 4.175529 4.701401 4.624023 3.882094 23 C 4.785558 5.663634 6.406478 6.685819 6.159127 24 C 4.868150 5.629253 6.071483 6.229773 5.779760 25 C 6.116015 6.703778 6.959500 7.137186 6.835629 26 C 7.166929 7.728106 8.093890 8.394749 8.127380 27 C 8.372621 8.832738 9.065624 9.361671 9.184376 28 C 8.669385 9.043807 9.054370 9.244592 9.139877 29 C 7.830683 8.192716 8.061654 8.124616 8.018777 30 C 6.527759 6.990316 6.955932 6.995108 6.788672 31 C 10.029705 10.332760 10.259927 10.452242 10.416172 32 H 5.679005 6.343409 7.039285 6.656124 5.813250 33 H 5.513179 6.108123 5.996206 4.905797 3.913868 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478785 4.393319 4.393454 3.716279 2.719981 37 H 5.619807 6.447343 7.277633 7.658500 7.171682 38 H 7.203249 7.826018 8.373862 8.754039 8.435875 39 H 9.221519 9.674625 9.978344 10.340763 10.172242 40 H 8.333496 8.616998 8.309020 8.278233 8.238768 41 H 5.998180 6.449216 6.271699 6.162757 5.940859 42 H 4.301861 5.233565 5.253072 4.242991 2.943947 43 H 4.682503 5.873578 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102574 4.727441 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476999 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772775 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703384 4.228931 32 H 6.336538 7.344903 9.049779 9.480735 10.914475 33 H 5.013462 6.460473 8.788295 8.611406 9.788192 34 H 2.957258 3.082340 4.330642 4.711483 6.048823 35 H 4.911946 5.351986 6.820707 6.401306 7.108987 36 H 1.084771 2.124517 4.474397 3.905408 4.936016 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930401 6.143477 5.894737 4.629144 3.402318 41 H 4.455433 3.724354 4.038079 2.672948 2.143076 42 H 2.760563 4.149339 6.477270 6.206929 7.349725 43 H 3.055402 4.069634 6.033436 6.079958 7.350426 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928502 13.250635 13.647949 12.780756 11.405858 33 H 11.075544 12.195843 12.177306 11.026044 9.778415 34 H 6.957564 8.235209 8.702282 8.002973 6.681303 35 H 8.179924 9.038498 8.958886 7.997220 7.017461 36 H 6.266679 7.325066 7.300067 6.200697 4.912014 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144231 1.082541 42 H 8.629501 9.736904 9.744183 8.637540 7.372472 43 H 8.475193 9.679295 9.902825 8.966689 7.654598 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464221 4.165480 0.000000 34 H 10.093377 5.613466 6.080088 0.000000 35 H 10.078974 8.068110 6.990119 4.187499 0.000000 36 H 8.614035 6.907123 4.888420 3.966268 5.163296 37 H 6.629583 9.734657 9.760877 5.038968 7.636594 38 H 4.579475 11.774140 11.296472 6.834219 8.512079 39 H 2.673054 14.055451 13.177913 9.004533 9.927003 40 H 2.673625 13.260585 11.199770 8.624771 8.188531 41 H 4.594424 10.786813 8.888515 6.297978 6.382426 42 H 11.046259 5.198020 2.576386 4.787132 6.238431 43 H 11.257274 4.795942 3.547660 4.770931 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630401 2.244216 0.000000 39 H 8.328808 4.695334 2.451466 0.000000 40 H 6.509424 6.336588 4.950424 4.296916 0.000000 41 H 4.093108 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479696 8.880003 10.713756 8.884054 43 H 3.190403 6.906004 8.539456 10.563556 9.381019 41 42 43 41 H 0.000000 42 H 6.534215 0.000000 43 H 6.999279 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196608 0.0637310 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141768623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000008 0.000009 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2610 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2121 1792. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 0.000000194 -0.000000503 2 9 0.000000731 0.000002077 -0.000000428 3 9 0.000001437 -0.000000200 0.000000602 4 8 -0.000000468 -0.000000168 -0.000000063 5 1 -0.000000552 0.000000004 -0.000000281 6 7 0.000000695 -0.000000407 0.000000603 7 7 0.000000018 -0.000000320 0.000000111 8 7 0.000000227 -0.000000656 0.000000575 9 7 -0.000000216 -0.000000175 -0.000000224 10 7 -0.000000547 -0.000000200 0.000000118 11 6 0.000000336 0.000000045 0.000000012 12 6 0.000000888 -0.000000749 0.000000161 13 6 0.000000355 -0.000000825 0.000000276 14 6 -0.000000069 -0.000000333 0.000000220 15 6 0.000000454 0.000000305 0.000000233 16 6 0.000000427 0.000000796 -0.000000140 17 6 0.000000468 0.000001117 -0.000000211 18 6 0.000001478 0.000001490 0.000000031 19 6 0.000001712 0.000000616 0.000000397 20 6 0.000000984 0.000000282 0.000000300 21 6 0.000000141 -0.000000224 0.000000046 22 6 -0.000000446 -0.000000101 -0.000000012 23 6 -0.000001292 0.000000032 -0.000000550 24 6 -0.000000670 -0.000000042 -0.000000264 25 6 -0.000000685 -0.000000134 -0.000000244 26 6 -0.000001244 0.000000025 -0.000000354 27 6 -0.000001104 0.000000069 -0.000000420 28 6 -0.000000568 -0.000000134 -0.000000138 29 6 -0.000000155 -0.000000470 0.000000120 30 6 -0.000000117 -0.000000125 0.000000125 31 6 -0.000000410 -0.000000450 -0.000000432 32 1 0.000000015 0.000000069 0.000000017 33 1 0.000001239 -0.000000870 0.000000804 34 1 -0.000000173 0.000001012 -0.000000365 35 1 0.000001499 0.000001618 0.000000053 36 1 0.000000386 -0.000000641 0.000000389 37 1 -0.000001643 0.000000288 -0.000000684 38 1 -0.000001579 0.000000185 -0.000000693 39 1 -0.000001498 0.000000116 -0.000000626 40 1 0.000000344 -0.000000518 0.000000295 41 1 0.000000243 -0.000000436 0.000000216 42 1 0.000000585 -0.000000985 0.000000575 43 1 -0.000000211 -0.000001178 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000054 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 125 156 DE= -4.55D-13 DEPred=-1.71D-11 R= 2.66D-02 Trust test= 2.66D-02 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00239 0.00298 0.00386 0.00530 0.00875 Eigenvalues --- 0.01232 0.01400 0.01570 0.01674 0.01827 Eigenvalues --- 0.01884 0.01966 0.02006 0.02040 0.02121 Eigenvalues --- 0.02134 0.02151 0.02174 0.02184 0.02212 Eigenvalues --- 0.02226 0.02236 0.02260 0.02344 0.02447 Eigenvalues --- 0.02478 0.02557 0.02598 0.02630 0.02847 Eigenvalues --- 0.03110 0.03834 0.04597 0.05371 0.05689 Eigenvalues --- 0.05758 0.05949 0.06645 0.06819 0.07598 Eigenvalues --- 0.08068 0.08510 0.09237 0.10297 0.12460 Eigenvalues --- 0.13102 0.14605 0.15556 0.15823 0.15890 Eigenvalues --- 0.15965 0.16001 0.16002 0.16019 0.16095 Eigenvalues --- 0.16475 0.17516 0.19404 0.20478 0.21262 Eigenvalues --- 0.22012 0.22506 0.22881 0.22937 0.23987 Eigenvalues --- 0.24103 0.24308 0.24386 0.24713 0.24994 Eigenvalues --- 0.25408 0.25856 0.26220 0.27218 0.28740 Eigenvalues --- 0.29203 0.29860 0.30791 0.31904 0.32413 Eigenvalues --- 0.33199 0.34300 0.34408 0.34968 0.35157 Eigenvalues --- 0.35290 0.35336 0.35391 0.35433 0.35474 Eigenvalues --- 0.35539 0.35636 0.35775 0.35808 0.35961 Eigenvalues --- 0.36020 0.36256 0.36962 0.40837 0.42576 Eigenvalues --- 0.42766 0.43742 0.44976 0.46089 0.46598 Eigenvalues --- 0.46930 0.47899 0.48455 0.49545 0.49885 Eigenvalues --- 0.51494 0.51607 0.51820 0.53034 0.53967 Eigenvalues --- 0.54616 0.56624 0.57426 0.59118 0.60836 Eigenvalues --- 0.65036 0.68273 1.32912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.20560533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.38776058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 0.00000 0.00000 0.00000 0.00000 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-0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20269 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48201 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00002 -0.00002 -0.10104 D76 3.01428 -0.00000 0.00000 -0.00002 -0.00002 3.01426 D77 1.23579 -0.00000 0.00000 -0.00001 -0.00001 1.23577 D78 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-3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.236427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714821 5.283725 7.309058 2 9 0 -1.130371 7.886357 3.768941 3 9 0 3.826285 9.716504 3.933267 4 8 0 3.137632 5.680847 4.877196 5 1 0 3.380801 5.430047 3.960003 6 7 0 5.335954 7.391601 0.973721 7 7 0 4.510238 5.992794 2.527539 8 7 0 5.002900 7.110375 3.114381 9 7 0 2.012578 7.549078 8.470225 10 7 0 -0.431835 9.366591 15.445780 11 6 0 4.730228 6.212082 1.245463 12 6 0 5.485305 7.930061 2.170496 13 6 0 4.930811 7.266202 4.557771 14 6 0 3.525322 6.992667 5.056350 15 6 0 2.377731 8.046687 4.914711 16 6 0 1.040003 7.523745 4.556923 17 6 0 0.084636 8.353388 4.103971 18 6 0 0.277567 9.784819 4.203531 19 6 0 1.553451 10.216504 4.185637 20 6 0 2.587041 9.398811 4.376367 21 6 0 3.030354 7.621048 6.288094 22 6 0 2.280743 6.932594 7.358752 23 6 0 1.075172 5.487423 8.887484 24 6 0 1.326178 6.745619 9.353967 25 6 0 0.940858 7.293132 10.667805 26 6 0 0.253454 6.519192 11.609388 27 6 0 -0.101762 7.047202 12.837645 28 6 0 0.228701 8.370369 13.146671 29 6 0 0.915402 9.153502 12.215157 30 6 0 1.265570 8.614979 10.988908 31 6 0 -0.136885 8.921817 14.418766 32 1 0 4.443807 5.496626 0.488038 33 1 0 5.924482 8.890448 2.396126 34 1 0 0.834936 6.468763 4.676342 35 1 0 -0.580545 10.403782 4.459118 36 1 0 3.635184 8.426697 6.690387 37 1 0 0.561138 4.674036 9.376893 38 1 0 -0.009784 5.491631 11.387388 39 1 0 -0.634075 6.439705 13.560198 40 1 0 1.171311 10.179045 12.455027 41 1 0 1.797345 9.215178 10.261673 42 1 0 5.269830 8.266231 4.808500 43 1 0 5.592488 6.534095 5.027340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234620 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845356 4.930350 4.201401 0.000000 5 H 3.743404 5.140102 4.309627 0.981466 0.000000 6 N 7.595541 7.061969 4.055020 4.795458 4.072861 7 N 5.583911 6.078086 4.038549 2.739024 1.908996 8 N 5.634131 6.216721 2.974375 2.937736 2.483905 9 N 2.562965 5.665153 5.345209 4.203081 5.167633 10 N 9.353297 11.790997 12.279739 11.748224 12.726180 11 C 6.835328 6.596799 4.508034 4.001007 3.130696 12 C 6.901049 6.806182 3.008503 4.230457 3.725768 13 C 4.673584 6.143678 2.759341 2.414721 2.476151 14 C 3.357542 4.912390 2.961618 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960477 16 C 3.612108 2.337290 3.600071 2.810497 3.196752 17 C 4.727887 1.344100 3.985871 4.130513 4.408102 18 C 5.654188 2.403188 3.559650 5.047413 5.352888 19 C 5.840728 3.578564 2.340825 4.853871 5.128381 20 C 5.127902 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676837 2.908478 3.875470 23 C 1.715246 6.067848 7.070927 4.513707 5.440522 24 C 2.543586 6.207127 6.667885 4.945359 5.920055 25 C 3.989726 7.227463 7.717022 6.399721 7.376925 26 C 4.706889 8.078163 9.050456 7.371818 8.335444 27 C 6.080715 9.165348 10.091713 8.702261 9.672433 28 C 6.768577 9.488053 9.982059 9.169493 10.147714 29 C 6.299528 8.782335 8.796586 8.416847 9.385621 30 C 4.984011 7.641946 7.586349 7.033261 8.001468 31 C 8.198321 10.746067 11.237613 10.595655 11.573776 32 H 7.349762 6.895404 5.482545 4.583093 3.631660 33 H 7.407199 7.256981 2.729029 4.921766 4.570602 34 H 3.018229 2.587543 4.477517 2.442041 2.841392 35 H 6.293317 2.667598 4.490994 6.025424 6.378042 36 H 3.734812 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680519 8.106833 5.281975 6.153434 38 H 4.432861 8.064190 9.387700 7.233576 8.164919 39 H 6.777193 9.909986 11.104505 9.497165 10.454778 40 H 7.123241 9.273740 8.937742 9.029049 9.979994 41 H 4.917424 7.245195 6.664582 6.578787 7.519680 42 H 5.271263 6.495195 2.225567 3.351894 3.511740 43 H 4.669686 6.972016 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703772 14.236838 13.663464 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605114 13 C 3.609055 2.433165 1.453565 4.889111 12.317400 14 C 4.483904 2.892178 2.443018 3.775252 11.368151 15 C 4.971078 3.803242 3.318038 3.608689 10.979036 16 C 5.595712 4.301714 4.237494 4.032429 11.141347 17 C 6.188687 5.257708 5.168529 4.840253 11.398682 18 C 6.461149 5.924855 5.537840 5.119910 11.272370 19 C 5.709974 5.415866 4.763856 5.067905 11.465362 20 C 4.812838 4.326407 3.558922 4.528929 11.473733 21 C 5.797500 4.356954 3.771496 2.408888 9.944691 22 C 7.093209 5.403193 5.045436 1.298976 8.870313 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578333 2.458343 5.386331 26 C 11.819911 10.043768 9.750480 3.742930 4.826511 27 C 13.055269 11.343748 10.981959 4.878183 3.505835 28 C 13.237172 11.694032 11.181565 5.072068 2.591268 29 C 12.207189 10.805687 10.183621 4.219300 3.506762 30 C 10.879735 9.433901 8.845317 2.835124 4.828024 31 C 14.596669 13.098711 12.549416 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201313 33 H 2.148521 3.227035 2.129288 7.348262 14.523186 34 H 5.900864 4.283895 4.497034 4.116730 11.224210 35 H 7.498412 7.007416 6.620401 5.564405 11.036513 36 H 6.053454 4.900909 4.048600 2.563375 9.699534 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858805 9.958850 9.807649 4.102789 5.627077 39 H 13.963049 12.181267 11.888666 5.843227 3.487547 40 H 12.527350 11.279546 10.552037 4.848001 3.489234 41 H 10.105109 8.806837 8.111076 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.953002 12.119055 43 H 4.151258 2.777278 2.083056 5.069458 12.363632 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128741 5.061703 3.899323 2.590035 1.480202 17 C 5.859845 5.751936 4.987317 3.820590 2.451459 18 C 6.429682 5.890153 5.302980 4.367072 2.817369 19 C 5.896772 4.974745 4.499925 3.878084 2.432919 20 C 4.954901 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625059 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064356 4.790258 4.901980 24 C 8.810224 8.384719 6.022283 4.833920 4.744000 25 C 10.213154 9.657222 7.297463 6.185318 5.977503 26 C 11.293659 10.883726 8.494763 7.339727 7.187802 27 C 12.586669 12.074056 9.691804 8.585293 8.361803 28 C 12.905839 12.177938 9.853843 8.844154 8.514004 29 C 11.980778 11.102975 8.849914 7.920190 7.527282 30 C 10.616613 9.799983 7.524142 6.552375 6.201268 31 C 14.302705 13.513428 11.209899 10.236611 9.869965 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053928 4.431100 34 H 5.197126 5.480930 4.174466 2.767139 2.219658 35 H 7.490143 6.939138 6.342649 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266447 9.315647 7.002664 5.729706 5.880974 38 H 11.218084 11.004229 8.614073 7.404872 7.356908 39 H 13.434294 13.015118 10.615778 9.482709 9.295043 40 H 12.411971 11.377173 9.218740 8.392544 7.928353 41 H 9.945472 8.984416 6.793498 5.917841 5.503837 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120760 4.175541 4.701417 4.624033 3.882096 23 C 4.785562 5.663648 6.406496 6.685830 6.159129 24 C 4.868163 5.629281 6.071516 6.229794 5.779767 25 C 6.116036 6.703818 6.959547 7.137218 6.835641 26 C 7.166941 7.728134 8.093924 8.394771 8.127387 27 C 8.372639 8.832775 9.065669 9.361701 9.184386 28 C 8.669415 9.043863 9.054435 9.244637 9.139895 29 C 7.830721 8.192783 8.061734 8.124671 8.018802 30 C 6.527795 6.990378 6.956005 6.995159 6.788695 31 C 10.029737 10.332820 10.259998 10.452291 10.416193 32 H 5.678989 6.343377 7.039250 6.656097 5.813237 33 H 5.513171 6.108107 5.996187 4.905780 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619811 6.447355 7.277650 7.658510 7.171683 38 H 7.203249 7.826029 8.373878 8.754048 8.435874 39 H 9.221532 9.674655 9.978381 10.340787 10.172249 40 H 8.333542 8.617078 8.309114 8.278300 8.238799 41 H 5.998224 6.449290 6.271786 6.162820 5.940889 42 H 4.301862 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727441 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476999 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914474 33 H 5.013459 6.460471 8.788294 8.611402 9.788187 34 H 2.957256 3.082340 4.330641 4.711490 6.048837 35 H 4.911960 5.352008 6.820733 6.401351 7.109050 36 H 1.084771 2.124516 4.474396 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930401 6.143477 5.894737 4.629144 3.402318 41 H 4.455433 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149339 6.477270 6.206925 7.349719 43 H 3.055405 4.069636 6.033438 6.079955 7.350418 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647948 12.780755 11.405857 33 H 11.075541 12.195839 12.177299 11.026035 9.778407 34 H 6.957570 8.235220 8.702303 8.003001 6.681330 35 H 8.179972 9.038560 8.958974 7.997324 7.017557 36 H 6.266677 7.325063 7.300062 6.200690 4.912006 37 H 2.912611 4.248313 5.290048 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629498 9.736899 9.744173 8.637526 7.372460 43 H 8.475191 9.679289 9.902810 8.966669 7.654580 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093400 5.613457 6.080084 0.000000 35 H 10.079069 8.068071 6.990099 4.187498 0.000000 36 H 8.614029 6.907120 4.888417 3.966267 5.163312 37 H 6.629582 9.734655 9.760876 5.038967 7.636618 38 H 4.579474 11.774138 11.296471 6.834213 8.512104 39 H 2.673054 14.055449 13.177910 9.004539 9.927055 40 H 2.673625 13.260585 11.199760 8.624806 8.188655 41 H 4.594424 10.786812 8.888506 6.298011 6.382537 42 H 11.046247 5.198020 2.576386 4.787133 6.238436 43 H 11.257257 4.795942 3.547662 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630402 2.244215 0.000000 39 H 8.328806 4.695334 2.451466 0.000000 40 H 6.509415 6.336588 4.950424 4.296916 0.000000 41 H 4.093096 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880005 10.713753 8.884036 43 H 3.190408 6.906005 8.539461 10.563554 9.380992 41 42 43 41 H 0.000000 42 H 6.534198 0.000000 43 H 6.999254 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138232478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000004 -0.000005 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1210 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3298 2689. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001090 0.000000100 -0.000000366 2 9 0.000000674 0.000001958 -0.000000373 3 9 0.000001250 -0.000000273 0.000000627 4 8 -0.000000514 -0.000000027 -0.000000243 5 1 -0.000000520 -0.000000059 -0.000000135 6 7 0.000000816 -0.000000375 0.000000349 7 7 -0.000000077 -0.000000286 0.000000017 8 7 0.000000444 -0.000000590 0.000000282 9 7 -0.000000266 -0.000000126 0.000000067 10 7 -0.000000483 -0.000000348 -0.000000192 11 6 0.000000170 -0.000000264 0.000000220 12 6 0.000000833 -0.000000615 0.000000668 13 6 0.000000054 -0.000000801 0.000000439 14 6 0.000000004 -0.000000244 0.000000084 15 6 0.000000745 0.000000277 0.000000043 16 6 0.000000147 0.000000993 -0.000000273 17 6 0.000000689 0.000001594 -0.000000245 18 6 0.000001352 0.000001121 0.000000151 19 6 0.000001419 0.000000765 0.000000370 20 6 0.000001298 0.000000241 0.000000361 21 6 0.000000178 -0.000000297 0.000000135 22 6 -0.000000334 -0.000000205 -0.000000222 23 6 -0.000001137 0.000000218 -0.000000548 24 6 -0.000000831 -0.000000155 -0.000000186 25 6 -0.000000663 -0.000000065 -0.000000223 26 6 -0.000001107 0.000000054 -0.000000515 27 6 -0.000001095 0.000000058 -0.000000379 28 6 -0.000000631 -0.000000226 -0.000000081 29 6 -0.000000135 -0.000000306 0.000000131 30 6 -0.000000180 -0.000000406 0.000000000 31 6 -0.000000502 -0.000000231 -0.000000100 32 1 0.000000036 0.000000101 -0.000000025 33 1 0.000001239 -0.000000887 0.000000780 34 1 -0.000000165 0.000000830 -0.000000392 35 1 0.000001675 0.000001580 0.000000090 36 1 0.000000402 -0.000000597 0.000000370 37 1 -0.000001631 0.000000298 -0.000000746 38 1 -0.000001554 0.000000187 -0.000000662 39 1 -0.000001457 0.000000098 -0.000000612 40 1 0.000000281 -0.000000502 0.000000268 41 1 0.000000207 -0.000000377 0.000000200 42 1 0.000000615 -0.000001015 0.000000564 43 1 -0.000000158 -0.000001194 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000053 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 125 157 DE= -2.14D-11 DEPred=-1.24D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00210 0.00253 0.00384 0.00587 0.00861 Eigenvalues --- 0.01231 0.01394 0.01570 0.01687 0.01826 Eigenvalues --- 0.01882 0.01956 0.02010 0.02034 0.02121 Eigenvalues --- 0.02132 0.02152 0.02175 0.02184 0.02212 Eigenvalues --- 0.02225 0.02236 0.02258 0.02339 0.02448 Eigenvalues --- 0.02474 0.02555 0.02596 0.02622 0.02846 Eigenvalues --- 0.03086 0.03835 0.04574 0.05401 0.05689 Eigenvalues --- 0.05765 0.05949 0.06643 0.06828 0.07598 Eigenvalues --- 0.08073 0.08516 0.09235 0.10308 0.12472 Eigenvalues --- 0.13114 0.14682 0.15571 0.15828 0.15893 Eigenvalues --- 0.15965 0.16001 0.16002 0.16020 0.16094 Eigenvalues --- 0.16498 0.17517 0.19520 0.20480 0.21264 Eigenvalues --- 0.22016 0.22524 0.22883 0.22930 0.23984 Eigenvalues --- 0.24102 0.24306 0.24393 0.24713 0.24996 Eigenvalues --- 0.25421 0.25855 0.26236 0.27359 0.28753 Eigenvalues --- 0.29237 0.29859 0.30866 0.31904 0.32491 Eigenvalues --- 0.33201 0.34290 0.34410 0.34971 0.35153 Eigenvalues --- 0.35262 0.35319 0.35391 0.35434 0.35474 Eigenvalues --- 0.35538 0.35636 0.35767 0.35801 0.35994 Eigenvalues --- 0.36054 0.36267 0.36960 0.40918 0.42582 Eigenvalues --- 0.42766 0.43757 0.45027 0.46097 0.46691 Eigenvalues --- 0.46940 0.47896 0.48455 0.49556 0.50094 Eigenvalues --- 0.51545 0.51632 0.51820 0.53049 0.53968 Eigenvalues --- 0.54659 0.56778 0.57460 0.59131 0.60838 Eigenvalues --- 0.65105 0.68273 1.32936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.71957641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.10335097D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21164 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 0.00000 0.00000 -0.00001 -0.00001 2.08120 A30 2.10309 -0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 -0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 -0.00001 -0.00001 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 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1.18403 D23 2.24968 0.00000 0.00000 -0.00000 -0.00000 2.24967 D24 0.09447 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 0.00000 0.00000 -0.00000 -0.00000 -1.97604 D26 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00001 0.00001 -3.14021 D30 1.14688 -0.00000 0.00000 -0.00001 -0.00001 1.14688 D31 -1.35765 -0.00000 0.00000 -0.00001 -0.00001 -1.35766 D32 -2.66592 -0.00000 0.00000 -0.00001 -0.00001 -2.66592 D33 -3.02296 0.00000 0.00000 -0.00001 -0.00001 -3.02296 D34 0.75569 -0.00000 0.00000 -0.00001 -0.00001 0.75568 D35 -0.55257 0.00000 0.00000 -0.00001 -0.00001 -0.55258 D36 -0.92706 0.00000 0.00000 -0.00001 -0.00001 -0.92707 D37 2.85159 0.00000 0.00000 -0.00001 -0.00001 2.85158 D38 1.54332 0.00000 0.00000 -0.00001 -0.00001 1.54332 D39 -0.04049 -0.00000 0.00000 0.00001 0.00001 -0.04048 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 0.00001 0.00001 2.45190 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07202 D43 0.09913 0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00001 -0.00001 -2.35890 D46 0.21241 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00002 -0.00002 -2.86203 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26757 D50 2.88826 0.00000 0.00000 -0.00001 -0.00001 2.88825 D51 2.30848 -0.00000 0.00000 -0.00002 -0.00002 2.30846 D52 -0.81888 -0.00000 0.00000 -0.00002 -0.00002 -0.81890 D53 0.04938 0.00000 0.00000 0.00002 0.00002 0.04941 D54 3.05222 0.00000 0.00000 0.00002 0.00002 3.05224 D55 -2.50199 -0.00000 0.00000 0.00001 0.00001 -2.50198 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50085 D57 1.21320 0.00000 0.00000 0.00003 0.00003 1.21322 D58 -2.06715 0.00000 0.00000 0.00002 0.00002 -2.06713 D59 -0.20897 0.00000 0.00000 0.00001 0.00001 -0.20896 D60 -2.56304 0.00000 0.00000 0.00001 0.00001 -2.56303 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00001 0.00001 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48201 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00001 -0.00001 2.68275 D73 2.75475 0.00000 0.00000 -0.00001 -0.00001 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00006 0.00006 -0.10098 D76 3.01426 0.00000 0.00000 0.00006 0.00006 3.01432 D77 1.23577 0.00000 0.00000 0.00005 0.00005 1.23582 D78 -1.93211 0.00000 0.00000 0.00005 0.00005 -1.93206 D79 -2.69641 0.00000 0.00000 0.00005 0.00005 -2.69636 D80 0.41889 0.00000 0.00000 0.00005 0.00005 0.41894 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13555 D83 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13143 0.00000 0.00000 0.00001 0.00001 -3.13142 D86 0.01018 0.00000 0.00000 0.00002 0.00002 0.01020 D87 0.01012 0.00000 0.00000 0.00002 0.00002 0.01014 D88 -3.13145 0.00000 0.00000 0.00002 0.00002 -3.13142 D89 -3.14108 0.00000 0.00000 0.00001 0.00001 -3.14108 D90 0.00127 0.00000 0.00000 0.00001 0.00001 0.00127 D91 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D94 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.554871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714918 5.283686 7.309085 2 9 0 -1.130385 7.886427 3.769090 3 9 0 3.826304 9.716494 3.933254 4 8 0 3.137632 5.680839 4.877176 5 1 0 3.380792 5.430041 3.959979 6 7 0 5.335903 7.391596 0.973679 7 7 0 4.510207 5.992784 2.527502 8 7 0 5.002887 7.110358 3.114343 9 7 0 2.012615 7.549060 8.470225 10 7 0 -0.431984 9.366641 15.445697 11 6 0 4.730175 6.212078 1.245424 12 6 0 5.485279 7.930048 2.170454 13 6 0 4.930825 7.266176 4.557735 14 6 0 3.525341 6.992652 5.056337 15 6 0 2.377762 8.046686 4.914735 16 6 0 1.040015 7.523768 4.556980 17 6 0 0.084642 8.353434 4.104083 18 6 0 0.277597 9.784860 4.203666 19 6 0 1.553487 10.216525 4.185729 20 6 0 2.587074 9.398815 4.376403 21 6 0 3.030408 7.621024 6.288101 22 6 0 2.280804 6.932568 7.358762 23 6 0 1.075252 5.487390 8.887502 24 6 0 1.326223 6.745598 9.353970 25 6 0 0.940869 7.293124 10.667793 26 6 0 0.253486 6.519177 11.609385 27 6 0 -0.101770 7.047202 12.837624 28 6 0 0.228632 8.370389 13.146623 29 6 0 0.915314 9.153530 12.215101 30 6 0 1.265522 8.614992 10.988869 31 6 0 -0.136999 8.921854 14.418699 32 1 0 4.443736 5.496630 0.488000 33 1 0 5.924465 8.890431 2.396081 34 1 0 0.834939 6.468786 4.676387 35 1 0 -0.580494 10.403831 4.459303 36 1 0 3.635256 8.426661 6.690389 37 1 0 0.561229 4.673999 9.376916 38 1 0 -0.009706 5.491599 11.387406 39 1 0 -0.634068 6.439699 13.560184 40 1 0 1.171176 10.179089 12.454950 41 1 0 1.797282 9.215196 10.261628 42 1 0 5.269857 8.266200 4.808464 43 1 0 5.592503 6.534060 5.027286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234650 0.000000 3 F 5.958520 5.286289 0.000000 4 O 2.845351 4.930359 4.201401 0.000000 5 H 3.743402 5.140135 4.309626 0.981466 0.000000 6 N 7.595537 7.062015 4.055013 4.795454 4.072855 7 N 5.583905 6.078133 4.038549 2.739022 1.908992 8 N 5.634122 6.216751 2.974375 2.937734 2.483900 9 N 2.562965 5.665062 5.345216 4.203084 5.167636 10 N 9.353297 11.790757 12.279729 11.748231 12.726185 11 C 6.835325 6.596855 4.508031 4.001004 3.130691 12 C 6.901042 6.806214 3.008497 4.230453 3.725762 13 C 4.673569 6.143690 2.759347 2.414721 2.476148 14 C 3.357539 4.912395 2.961622 1.379591 1.914327 15 C 3.715702 3.693951 2.418643 2.485165 2.960482 16 C 3.612138 2.337290 3.600067 2.810500 3.196770 17 C 4.727915 1.344100 3.985868 4.130519 4.408128 18 C 5.654208 2.403189 3.559651 5.047415 5.352910 19 C 5.840745 3.578563 2.340826 4.853871 5.128395 20 C 5.127919 4.059020 1.353880 3.791732 4.068730 21 C 2.869855 4.871144 3.251115 2.401359 3.216104 22 C 1.743991 5.042995 4.676849 2.908479 3.875472 23 C 1.715246 6.067813 7.070939 4.513707 5.440522 24 C 2.543586 6.207037 6.667892 4.945362 5.920058 25 C 3.989726 7.227324 7.717024 6.399725 7.376928 26 C 4.706889 8.078038 9.050461 7.371821 8.335446 27 C 6.080715 9.165188 10.091714 8.702265 9.672436 28 C 6.768577 9.487849 9.982054 9.169499 10.147718 29 C 6.299528 8.782115 8.796578 8.416854 9.385627 30 C 4.984011 7.641753 7.586344 7.033267 8.001473 31 C 8.198321 10.745841 11.237605 10.595662 11.573782 32 H 7.349762 6.895470 5.482541 4.583090 3.631656 33 H 7.407192 7.257002 2.729022 4.921763 4.570597 34 H 3.018264 2.587545 4.477512 2.442043 2.841408 35 H 6.293333 2.667601 4.490994 6.025424 6.378063 36 H 3.734806 5.615797 3.049912 3.327899 4.061973 37 H 2.445127 6.680491 8.106844 5.281973 6.153433 38 H 4.432861 8.064109 9.387709 7.233577 8.164920 39 H 6.777193 9.909837 11.104507 9.497169 10.454781 40 H 7.123241 9.273492 8.937729 9.029057 9.980000 41 H 4.917425 7.244992 6.664574 6.578795 7.519686 42 H 5.271251 6.495200 2.225577 3.351895 3.511737 43 H 4.669658 6.972028 3.800559 2.603250 2.692521 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201661 6.631434 6.149769 0.000000 10 N 15.703778 14.236851 13.663489 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435248 12 C 1.320801 2.198008 1.339970 7.203587 14.605132 13 C 3.609055 2.433165 1.453565 4.889126 12.317442 14 C 4.483903 2.892180 2.443018 3.775256 11.368159 15 C 4.971083 3.803250 3.318042 3.608666 10.978985 16 C 5.595728 4.301736 4.237507 4.032378 11.141235 17 C 6.188724 5.257747 5.168554 4.840175 11.398495 18 C 6.461191 5.924893 5.537865 5.119825 11.272163 19 C 5.710005 5.415893 4.763874 5.067847 11.465220 20 C 4.812850 4.326422 3.558930 4.528903 11.473665 21 C 5.797502 4.356957 3.771497 2.408889 9.944692 22 C 7.093210 5.403194 5.045437 1.298976 8.870313 23 C 9.187369 7.245960 7.168661 2.302879 7.767256 24 C 9.312579 7.570017 7.251473 1.377567 6.860779 25 C 10.644335 8.983061 8.578345 2.458343 5.386331 26 C 11.819912 10.043772 9.750489 3.742929 4.826512 27 C 13.055271 11.343754 10.981972 4.878183 3.505836 28 C 13.237176 11.694042 11.181585 5.072069 2.591268 29 C 12.207195 10.805700 10.183644 4.219300 3.506762 30 C 10.879740 9.433912 8.845337 2.835124 4.828024 31 C 14.596675 13.098723 12.549439 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201307 33 H 2.148521 3.227035 2.129288 7.348269 14.523212 34 H 5.900873 4.283910 4.497042 4.116688 11.224112 35 H 7.498459 7.007455 6.620424 5.564299 11.036243 36 H 6.053457 4.900910 4.048602 2.563389 9.699558 37 H 10.039783 8.015491 8.055060 3.345832 7.735468 38 H 11.858804 9.958850 9.807652 4.102788 5.627077 39 H 13.963051 12.181271 11.888677 5.843227 3.487548 40 H 12.527357 11.279562 10.552065 4.848001 3.489234 41 H 10.105116 8.806850 8.111099 2.455912 5.645098 42 H 3.933812 3.308818 2.068162 4.953020 12.119104 43 H 4.151259 2.777277 2.083055 5.069482 12.363706 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612255 1.516180 0.000000 15 C 4.729003 4.147450 2.693468 1.564601 0.000000 16 C 5.128764 5.061714 3.899328 2.590037 1.480202 17 C 5.859890 5.751961 4.987325 3.820593 2.451459 18 C 6.429729 5.890181 5.302985 4.367071 2.817367 19 C 5.896806 4.974766 4.499928 3.878082 2.432916 20 C 4.954917 3.927224 3.173987 2.670632 1.470328 21 C 5.504809 4.803843 2.594546 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617947 2.687737 23 C 8.502058 8.398431 6.064355 4.790258 4.901980 24 C 8.810224 8.384723 6.022294 4.833923 4.743983 25 C 10.213155 9.657231 7.297485 6.185323 5.977474 26 C 11.293659 10.883732 8.494779 7.339731 7.187779 27 C 12.586669 12.074066 9.691828 8.585298 8.361772 28 C 12.905841 12.177953 9.853878 8.844161 8.513961 29 C 11.980781 11.102992 8.849954 7.920198 7.527231 30 C 10.616616 9.799998 7.524177 6.552382 6.201223 31 C 14.302707 13.513445 11.209938 10.236619 9.869918 32 H 1.080558 3.136397 4.464448 4.894000 5.510628 33 H 3.150224 1.079874 2.880672 4.053926 4.431097 34 H 5.197141 5.480935 4.174469 2.767140 2.219658 35 H 7.490194 6.939167 6.342649 5.371263 3.809833 36 H 5.979203 4.909076 2.751988 2.176830 2.208760 37 H 9.266443 9.315644 7.002661 5.729705 5.880975 38 H 11.218081 11.004231 8.614080 7.404873 7.356897 39 H 13.434293 13.015126 10.615799 9.482714 9.295016 40 H 12.411975 11.377194 9.218787 8.392554 7.928294 41 H 9.945477 8.984433 6.793539 5.917850 5.503784 42 H 4.148003 2.668053 1.085291 2.174098 2.902360 43 H 3.892270 3.181473 1.092836 2.117618 3.554611 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766301 2.373875 1.347053 0.000000 20 C 2.437581 2.725646 2.347882 1.331656 0.000000 21 C 2.639678 3.739505 4.074925 3.652107 2.647956 22 C 3.120746 4.175515 4.701386 4.624014 3.882092 23 C 4.785551 5.663622 6.406467 6.685813 6.159128 24 C 4.868119 5.629208 6.071438 6.229743 5.779747 25 C 6.115968 6.703706 6.959426 7.137137 6.835606 26 C 7.166885 7.728037 8.093820 8.394704 8.127359 27 C 8.372566 8.832652 9.065535 9.361612 9.184347 28 C 8.669318 9.043702 9.054258 9.244516 9.139839 29 C 7.830612 8.192606 8.061535 8.124534 8.018736 30 C 6.527696 6.990220 6.955830 6.995038 6.788636 31 C 10.029631 10.332644 10.259803 10.452157 10.416130 32 H 5.679015 6.343429 7.039304 6.656136 5.813254 33 H 5.513176 6.108123 5.996205 4.905793 3.913861 34 H 1.081342 2.107694 3.395650 3.847415 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478782 4.393313 4.393446 3.716275 2.719981 37 H 5.619804 6.447336 7.277627 7.658498 7.171685 38 H 7.203217 7.825969 8.373813 8.754007 8.435861 39 H 9.221466 9.674543 9.978259 10.340707 10.172214 40 H 8.333419 8.616877 8.308886 8.278139 8.238721 41 H 5.998115 6.449119 6.271591 6.162681 5.940821 42 H 4.301862 5.233567 5.253072 4.242991 2.943946 43 H 4.682506 5.873581 6.284446 5.530136 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727441 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446531 6.306986 5.212347 4.269528 2.795064 29 C 6.477000 5.511920 4.953693 3.762054 2.419902 30 C 5.118596 4.127836 3.772776 2.484192 1.398507 31 C 8.822202 7.723065 6.622630 5.703383 4.228931 32 H 6.336538 7.344901 9.049774 9.480730 10.914470 33 H 5.013460 6.460472 8.788293 8.611408 9.788198 34 H 2.957255 3.082329 4.330633 4.711451 6.048777 35 H 4.911937 5.351967 6.820691 6.401250 7.108895 36 H 1.084771 2.124518 4.474398 3.905415 4.936027 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650650 3.402159 40 H 6.930403 6.143477 5.894737 4.629145 3.402318 41 H 4.455435 3.724355 4.038079 2.672948 2.143076 42 H 2.760563 4.149341 6.477271 6.206940 7.349745 43 H 3.055401 4.069636 6.033435 6.079974 7.350455 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928495 13.250628 13.647943 12.780751 11.405854 33 H 11.075550 12.195853 12.177319 11.026058 9.778427 34 H 6.957520 8.235155 8.702218 8.002907 6.681245 35 H 8.179836 9.038385 8.958744 7.997068 7.017333 36 H 6.266688 7.325078 7.300083 6.200715 4.912030 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144231 1.082541 42 H 8.629518 9.736927 9.744213 8.637573 7.372501 43 H 8.475219 9.679330 9.902870 8.966738 7.654640 31 32 33 34 35 31 C 0.000000 32 H 15.059206 0.000000 33 H 13.464236 4.165480 0.000000 34 H 10.093307 5.613474 6.080085 0.000000 35 H 10.078815 8.068132 6.990118 4.187499 0.000000 36 H 8.614052 6.907124 4.888419 3.966265 5.163283 37 H 6.629583 9.734650 9.760874 5.038963 7.636584 38 H 4.579475 11.774134 11.296475 6.834185 8.512016 39 H 2.673054 14.055443 13.177922 9.004481 9.926895 40 H 2.673625 13.260580 11.199788 8.624700 8.188360 41 H 4.594424 10.786810 8.888528 6.297919 6.382291 42 H 11.046293 5.198020 2.576387 4.787133 6.238428 43 H 11.257325 4.795941 3.547665 4.770934 7.307778 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630407 2.244216 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509444 6.336588 4.950424 4.296916 0.000000 41 H 4.093126 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479695 8.880015 10.713778 8.884092 43 H 3.190402 6.905999 8.539472 10.563590 9.381075 41 42 43 41 H 0.000000 42 H 6.534246 0.000000 43 H 6.999323 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196628 0.0637313 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0155517971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000032 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2819 108. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001093 0.000000046 -0.000000518 2 9 0.000000692 0.000002075 -0.000000479 3 9 0.000001609 -0.000000124 0.000000534 4 8 -0.000000272 -0.000000254 -0.000000175 5 1 -0.000000659 0.000000036 -0.000000212 6 7 0.000000859 -0.000000227 0.000000591 7 7 0.000000023 -0.000000266 0.000000060 8 7 0.000000255 -0.000000638 0.000000459 9 7 -0.000000185 -0.000000159 -0.000000030 10 7 -0.000000507 -0.000000249 0.000000096 11 6 0.000000207 -0.000000153 0.000000197 12 6 0.000000868 -0.000000734 0.000000189 13 6 0.000000407 -0.000000758 0.000000145 14 6 -0.000000391 -0.000000472 0.000000368 15 6 0.000000388 0.000000291 0.000000146 16 6 0.000000418 0.000000879 -0.000000108 17 6 0.000000621 0.000000703 -0.000000112 18 6 0.000001585 0.000001701 -0.000000033 19 6 0.000001705 0.000000787 0.000000334 20 6 0.000000756 0.000000070 0.000000484 21 6 0.000000334 -0.000000074 -0.000000047 22 6 -0.000000634 -0.000000198 0.000000055 23 6 -0.000001243 0.000000188 -0.000000677 24 6 -0.000000694 -0.000000026 -0.000000266 25 6 -0.000000679 -0.000000100 -0.000000306 26 6 -0.000001227 0.000000049 -0.000000509 27 6 -0.000001105 0.000000204 -0.000000283 28 6 -0.000000618 -0.000000140 0.000000000 29 6 -0.000000193 -0.000000441 0.000000219 30 6 -0.000000125 -0.000000278 0.000000055 31 6 -0.000000378 -0.000000456 -0.000000528 32 1 0.000000027 0.000000031 -0.000000016 33 1 0.000001225 -0.000000910 0.000000836 34 1 -0.000000154 0.000001125 -0.000000408 35 1 0.000001437 0.000001610 0.000000046 36 1 0.000000398 -0.000000608 0.000000475 37 1 -0.000001619 0.000000319 -0.000000680 38 1 -0.000001555 0.000000171 -0.000000695 39 1 -0.000001480 0.000000117 -0.000000630 40 1 0.000000361 -0.000000547 0.000000301 41 1 0.000000249 -0.000000444 0.000000190 42 1 0.000000565 -0.000000951 0.000000595 43 1 -0.000000177 -0.000001195 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000669 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 0.000000094 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 125 158 DE= 7.55D-11 DEPred=-3.55D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00311 0.00386 0.00604 0.00875 Eigenvalues --- 0.01232 0.01397 0.01571 0.01683 0.01828 Eigenvalues --- 0.01885 0.01972 0.02008 0.02041 0.02121 Eigenvalues --- 0.02134 0.02151 0.02175 0.02185 0.02213 Eigenvalues --- 0.02227 0.02237 0.02263 0.02349 0.02448 Eigenvalues --- 0.02480 0.02557 0.02597 0.02632 0.02848 Eigenvalues --- 0.03166 0.03835 0.04588 0.05391 0.05689 Eigenvalues --- 0.05764 0.05949 0.06644 0.06824 0.07598 Eigenvalues --- 0.08076 0.08513 0.09236 0.10304 0.12466 Eigenvalues --- 0.13111 0.14666 0.15567 0.15825 0.15891 Eigenvalues --- 0.15965 0.16001 0.16003 0.16020 0.16093 Eigenvalues --- 0.16494 0.17516 0.19465 0.20480 0.21265 Eigenvalues --- 0.22014 0.22519 0.22881 0.22938 0.23989 Eigenvalues --- 0.24103 0.24305 0.24388 0.24711 0.24996 Eigenvalues --- 0.25413 0.25856 0.26234 0.27295 0.28768 Eigenvalues --- 0.29214 0.29860 0.30825 0.31904 0.32453 Eigenvalues --- 0.33201 0.34304 0.34408 0.34971 0.35159 Eigenvalues --- 0.35288 0.35331 0.35392 0.35433 0.35474 Eigenvalues --- 0.35543 0.35636 0.35780 0.35809 0.35983 Eigenvalues --- 0.36036 0.36263 0.36959 0.40926 0.42595 Eigenvalues --- 0.42767 0.43750 0.45015 0.46097 0.46671 Eigenvalues --- 0.46935 0.47904 0.48458 0.49550 0.50024 Eigenvalues --- 0.51500 0.51615 0.51820 0.53049 0.53965 Eigenvalues --- 0.54645 0.56711 0.57444 0.59110 0.60840 Eigenvalues --- 0.65082 0.68274 1.32925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.90007737D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.43121480D-03 Quartic linear search produced a step of -0.84293. Iteration 1 RMS(Cart)= 0.00006221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51646 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 -0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21164 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 -0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 -0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 -0.00000 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0.00000 3.14142 D94 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.873906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714821 5.283722 7.309058 2 9 0 -1.130370 7.886366 3.768950 3 9 0 3.826291 9.716503 3.933273 4 8 0 3.137631 5.680844 4.877195 5 1 0 3.380796 5.430045 3.960000 6 7 0 5.335951 7.391604 0.973719 7 7 0 4.510229 5.992797 2.527533 8 7 0 5.002898 7.110373 3.114378 9 7 0 2.012584 7.549073 8.470227 10 7 0 -0.431851 9.366600 15.445770 11 6 0 4.730218 6.212088 1.245458 12 6 0 5.485307 7.930059 2.170495 13 6 0 4.930813 7.266196 4.557769 14 6 0 3.525324 6.992664 5.056350 15 6 0 2.377735 8.046685 4.914712 16 6 0 1.040005 7.523747 4.556925 17 6 0 0.084639 8.353393 4.103978 18 6 0 0.277573 9.784823 4.203543 19 6 0 1.553458 10.216506 4.185647 20 6 0 2.587047 9.398810 4.376372 21 6 0 3.030358 7.621044 6.288095 22 6 0 2.280747 6.932589 7.358753 23 6 0 1.075173 5.487421 8.887484 24 6 0 1.326182 6.745615 9.353968 25 6 0 0.940861 7.293130 10.667805 26 6 0 0.253470 6.519186 11.609394 27 6 0 -0.101751 7.047199 12.837649 28 6 0 0.228695 8.370372 13.146666 29 6 0 0.915385 9.153509 12.215147 30 6 0 1.265557 8.614982 10.988900 31 6 0 -0.136897 8.921823 14.418759 32 1 0 4.443792 5.496637 0.488031 33 1 0 5.924489 8.890444 2.396128 34 1 0 0.834936 6.468765 4.676342 35 1 0 -0.580537 10.403787 4.459134 36 1 0 3.635189 8.426692 6.690388 37 1 0 0.561136 4.674035 9.376892 38 1 0 -0.009755 5.491620 11.387401 39 1 0 -0.634054 6.439699 13.560207 40 1 0 1.171280 10.179057 12.455010 41 1 0 1.797323 9.215184 10.261660 42 1 0 5.269835 8.266223 4.808500 43 1 0 5.592488 6.534085 5.027333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845356 4.930351 4.201402 0.000000 5 H 3.743404 5.140100 4.309628 0.981466 0.000000 6 N 7.595543 7.061969 4.055020 4.795460 4.072864 7 N 5.583912 6.078081 4.038546 2.739024 1.908997 8 N 5.634132 6.216719 2.974375 2.937737 2.483907 9 N 2.562965 5.665151 5.345207 4.203081 5.167633 10 N 9.353297 11.790978 12.279731 11.748224 12.726180 11 C 6.835330 6.596795 4.508032 4.001008 3.130698 12 C 6.901051 6.806184 3.008504 4.230458 3.725770 13 C 4.673586 6.143678 2.759342 2.414720 2.476152 14 C 3.357543 4.912391 2.961618 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960474 16 C 3.612108 2.337290 3.600071 2.810497 3.196749 17 C 4.727886 1.344100 3.985871 4.130513 4.408100 18 C 5.654185 2.403188 3.559650 5.047413 5.352886 19 C 5.840727 3.578564 2.340826 4.853871 5.128380 20 C 5.127901 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871154 3.251100 2.401358 3.216101 22 C 1.743991 5.043025 4.676836 2.908478 3.875470 23 C 1.715246 6.067845 7.070926 4.513708 5.440522 24 C 2.543586 6.207124 6.667883 4.945360 5.920055 25 C 3.989726 7.227457 7.717018 6.399721 7.376924 26 C 4.706889 8.078165 9.050454 7.371818 8.335444 27 C 6.080715 9.165346 10.091710 8.702261 9.672433 28 C 6.768577 9.488039 9.982053 9.169494 10.147713 29 C 6.299528 8.782312 8.796578 8.416847 9.385621 30 C 4.984011 7.641925 7.586342 7.033261 8.001468 31 C 8.198321 10.746050 11.237606 10.595655 11.573776 32 H 7.349764 6.895398 5.482542 4.583094 3.631662 33 H 7.407201 7.256986 2.729033 4.921768 4.570605 34 H 3.018231 2.587543 4.477517 2.442041 2.841388 35 H 6.293313 2.667598 4.490993 6.025424 6.378040 36 H 3.734813 5.615808 3.049888 3.327899 4.061973 37 H 2.445127 6.680515 8.106831 5.281976 6.153434 38 H 4.432862 8.064204 9.387700 7.233576 8.164920 39 H 6.777193 9.909989 11.104503 9.497166 10.454778 40 H 7.123241 9.273709 8.937732 9.029050 9.979993 41 H 4.917424 7.245166 6.664572 6.578788 7.519680 42 H 5.271264 6.495196 2.225569 3.351894 3.511741 43 H 4.669688 6.972016 3.800553 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149760 0.000000 10 N 15.703771 14.236838 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320801 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889111 12.317404 14 C 4.483904 2.892176 2.443017 3.775252 11.368151 15 C 4.971077 3.803237 3.318036 3.608689 10.979031 16 C 5.595710 4.301708 4.237492 4.032429 11.141338 17 C 6.188686 5.257702 5.168528 4.840252 11.398667 18 C 6.461149 5.924849 5.537839 5.119906 11.272350 19 C 5.709974 5.415861 4.763855 5.067901 11.465346 20 C 4.812837 4.326403 3.558920 4.528927 11.473724 21 C 5.797499 4.356952 3.771496 2.408888 9.944690 22 C 7.093210 5.403192 5.045436 1.298976 8.870312 23 C 9.187372 7.245963 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251467 1.377567 6.860779 25 C 10.644333 8.983055 8.578333 2.458342 5.386331 26 C 11.819912 10.043768 9.750480 3.742929 4.826511 27 C 13.055269 11.343748 10.981959 4.878183 3.505835 28 C 13.237171 11.694032 11.181566 5.072068 2.591268 29 C 12.207187 10.805687 10.183622 4.219299 3.506762 30 C 10.879734 9.433901 8.845319 2.835124 4.828024 31 C 14.596668 13.098710 12.549417 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129287 7.348262 14.523187 34 H 5.900863 4.283889 4.497032 4.116732 11.224205 35 H 7.498413 7.007411 6.620399 5.564399 11.036486 36 H 6.053454 4.900908 4.048601 2.563374 9.699534 37 H 10.039789 8.015497 8.055065 3.345831 7.735468 38 H 11.858806 9.958850 9.807648 4.102789 5.627077 39 H 13.963050 12.181267 11.888665 5.843227 3.487547 40 H 12.527347 11.279546 10.552039 4.848000 3.489235 41 H 10.105107 8.806836 8.111078 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.953002 12.119058 43 H 4.151257 2.777279 2.083056 5.069461 12.363641 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612257 1.516180 0.000000 15 C 4.728991 4.147449 2.693470 1.564603 0.000000 16 C 5.128736 5.061704 3.899323 2.590035 1.480202 17 C 5.859841 5.751937 4.987317 3.820590 2.451459 18 C 6.429677 5.890155 5.302980 4.367072 2.817369 19 C 5.896769 4.974747 4.499926 3.878084 2.432919 20 C 4.954897 3.927217 3.173986 2.670631 1.470328 21 C 5.504805 4.803842 2.594548 1.468690 1.579009 22 C 6.625059 6.179172 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064357 4.790259 4.901980 24 C 8.810224 8.384719 6.022284 4.833920 4.744000 25 C 10.213154 9.657223 7.297465 6.185318 5.977502 26 C 11.293660 10.883726 8.494762 7.339727 7.187803 27 C 12.586669 12.074056 9.691805 8.585293 8.361803 28 C 12.905838 12.177938 9.853846 8.844154 8.514001 29 C 11.980776 11.102975 8.849919 7.920190 7.527275 30 C 10.616612 9.799984 7.524146 6.552375 6.201262 31 C 14.302703 13.513428 11.209902 10.236612 9.869961 32 H 1.080558 3.136397 4.464448 4.893998 5.510612 33 H 3.150224 1.079874 2.880671 4.053929 4.431102 34 H 5.197122 5.480931 4.174466 2.767140 2.219658 35 H 7.490138 6.939140 6.342648 5.371268 3.809836 36 H 5.979199 4.909074 2.751991 2.176830 2.208760 37 H 9.266449 9.315649 7.002666 5.729707 5.880973 38 H 11.218085 11.004229 8.614071 7.404872 7.356912 39 H 13.434294 13.015118 10.615778 9.482709 9.295044 40 H 12.411968 11.377173 9.218746 8.392545 7.928344 41 H 9.945470 8.984416 6.793504 5.917841 5.503828 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892271 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647954 22 C 3.120761 4.175540 4.701414 4.624031 3.882095 23 C 4.785562 5.663646 6.406492 6.685826 6.159127 24 C 4.868163 5.629279 6.071511 6.229790 5.779765 25 C 6.116034 6.703813 6.959538 7.137211 6.835638 26 C 7.166945 7.728136 8.093923 8.394770 8.127387 27 C 8.372640 8.832774 9.065664 9.361697 9.184384 28 C 8.669409 9.043852 9.054420 9.244624 9.139888 29 C 7.830710 8.192765 8.061710 8.124652 8.018791 30 C 6.527785 6.990361 6.955984 6.995142 6.788685 31 C 10.029730 10.332807 10.259980 10.452276 10.416185 32 H 5.678982 6.343370 7.039244 6.656092 5.813232 33 H 5.513174 6.108111 5.996192 4.905785 3.913863 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393324 4.393461 3.716284 2.719979 37 H 5.619810 6.447352 7.277644 7.658506 7.171681 38 H 7.203259 7.826040 8.373886 8.754053 8.435878 39 H 9.221536 9.674658 9.978381 10.340786 10.172249 40 H 8.333526 8.617052 8.309082 8.278275 8.238785 41 H 5.998208 6.449265 6.271755 6.162796 5.940875 42 H 4.301862 5.233566 5.253075 4.242995 2.943950 43 H 4.682501 5.873574 6.284445 5.530138 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344899 9.049778 9.480732 10.914473 33 H 5.013460 6.460472 8.788295 8.611403 9.788187 34 H 2.957258 3.082342 4.330643 4.711492 6.048837 35 H 4.911957 5.352004 6.820726 6.401343 7.109039 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149339 6.477270 6.206925 7.349720 43 H 3.055407 4.069638 6.033440 6.079958 7.350423 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647946 12.780752 11.405854 33 H 11.075540 12.195839 12.177299 11.026036 9.778408 34 H 6.957575 8.235223 8.702300 8.002993 6.681323 35 H 8.179969 9.038552 8.958953 7.997294 7.017530 36 H 6.266676 7.325063 7.300062 6.200691 4.912008 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629496 9.736898 9.744175 8.637530 7.372463 43 H 8.475191 9.679291 9.902817 8.966680 7.654590 31 32 33 34 35 31 C 0.000000 32 H 15.059209 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093396 5.613450 6.080087 0.000000 35 H 10.079045 8.068065 6.990105 4.187498 0.000000 36 H 8.614029 6.907119 4.888418 3.966267 5.163307 37 H 6.629583 9.734657 9.760878 5.038968 7.636610 38 H 4.579474 11.774140 11.296471 6.834225 8.512112 39 H 2.673054 14.055450 13.177909 9.004545 9.927053 40 H 2.673625 13.260580 11.199761 8.624794 8.188614 41 H 4.594424 10.786808 8.888507 6.297999 6.382500 42 H 11.046249 5.198020 2.576386 4.787134 6.238436 43 H 11.257265 4.795943 3.547660 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630400 2.244217 0.000000 39 H 8.328805 4.695335 2.451466 0.000000 40 H 6.509417 6.336588 4.950424 4.296916 0.000000 41 H 4.093099 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880001 10.713751 8.884042 43 H 3.190412 6.906009 8.539457 10.563554 9.381007 41 42 43 41 H 0.000000 42 H 6.534204 0.000000 43 H 6.999268 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196606 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141026019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000054 0.000043 -0.000028 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. B after Tr= -0.000036 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2875 894. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000117 -0.000000450 2 9 0.000000580 0.000001992 -0.000000473 3 9 0.000001361 -0.000000259 0.000000566 4 8 -0.000000573 -0.000000044 -0.000000140 5 1 -0.000000478 -0.000000040 -0.000000213 6 7 0.000000766 -0.000000389 0.000000490 7 7 -0.000000023 -0.000000308 0.000000068 8 7 0.000000379 -0.000000603 0.000000419 9 7 -0.000000322 -0.000000189 -0.000000163 10 7 -0.000000469 -0.000000302 -0.000000070 11 6 0.000000254 -0.000000126 0.000000118 12 6 0.000000820 -0.000000668 0.000000420 13 6 0.000000248 -0.000000791 0.000000325 14 6 -0.000000102 -0.000000348 0.000000117 15 6 0.000000463 0.000000310 0.000000055 16 6 0.000000398 0.000000817 -0.000000125 17 6 0.000000675 0.000001236 -0.000000101 18 6 0.000001393 0.000001372 0.000000011 19 6 0.000001641 0.000000722 0.000000353 20 6 0.000001153 0.000000259 0.000000447 21 6 0.000000127 -0.000000261 0.000000185 22 6 -0.000000391 -0.000000069 -0.000000025 23 6 -0.000001281 0.000000115 -0.000000537 24 6 -0.000000652 -0.000000022 -0.000000257 25 6 -0.000000710 -0.000000110 -0.000000242 26 6 -0.000001159 0.000000019 -0.000000418 27 6 -0.000001145 -0.000000070 -0.000000481 28 6 -0.000000542 -0.000000213 -0.000000216 29 6 -0.000000044 -0.000000363 0.000000014 30 6 -0.000000170 -0.000000207 0.000000055 31 6 -0.000000568 -0.000000222 -0.000000015 32 1 0.000000032 0.000000085 -0.000000016 33 1 0.000001241 -0.000000886 0.000000777 34 1 -0.000000141 0.000001014 -0.000000413 35 1 0.000001531 0.000001638 0.000000084 36 1 0.000000448 -0.000000686 0.000000372 37 1 -0.000001644 0.000000277 -0.000000709 38 1 -0.000001597 0.000000207 -0.000000682 39 1 -0.000001511 0.000000106 -0.000000601 40 1 0.000000348 -0.000000504 0.000000313 41 1 0.000000246 -0.000000431 0.000000246 42 1 0.000000606 -0.000001005 0.000000563 43 1 -0.000000199 -0.000001170 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000034 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -6.91D-11 DEPred=-5.87D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00311 0.00386 0.00604 0.00875 Eigenvalues --- 0.01232 0.01397 0.01571 0.01683 0.01828 Eigenvalues --- 0.01885 0.01972 0.02008 0.02041 0.02121 Eigenvalues --- 0.02134 0.02151 0.02175 0.02185 0.02213 Eigenvalues --- 0.02227 0.02237 0.02263 0.02349 0.02448 Eigenvalues --- 0.02480 0.02557 0.02597 0.02632 0.02848 Eigenvalues --- 0.03166 0.03834 0.04588 0.05391 0.05689 Eigenvalues --- 0.05764 0.05949 0.06644 0.06824 0.07598 Eigenvalues --- 0.08076 0.08513 0.09236 0.10304 0.12466 Eigenvalues --- 0.13111 0.14666 0.15567 0.15825 0.15891 Eigenvalues --- 0.15965 0.16001 0.16003 0.16020 0.16093 Eigenvalues --- 0.16494 0.17516 0.19465 0.20480 0.21265 Eigenvalues --- 0.22014 0.22519 0.22881 0.22938 0.23989 Eigenvalues --- 0.24103 0.24305 0.24388 0.24711 0.24996 Eigenvalues --- 0.25413 0.25856 0.26234 0.27295 0.28768 Eigenvalues --- 0.29214 0.29860 0.30825 0.31904 0.32453 Eigenvalues --- 0.33201 0.34304 0.34408 0.34971 0.35159 Eigenvalues --- 0.35288 0.35331 0.35392 0.35433 0.35474 Eigenvalues --- 0.35543 0.35636 0.35780 0.35809 0.35983 Eigenvalues --- 0.36036 0.36263 0.36959 0.40926 0.42595 Eigenvalues --- 0.42767 0.43750 0.45015 0.46097 0.46671 Eigenvalues --- 0.46935 0.47904 0.48458 0.49550 0.50024 Eigenvalues --- 0.51500 0.51615 0.51820 0.53049 0.53965 Eigenvalues --- 0.54645 0.56711 0.57444 0.59110 0.60840 Eigenvalues --- 0.65082 0.68274 1.32925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.33847418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.43121498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 -0.00000 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2.10123 A63 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 0.00000 0.00000 0.00000 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1.23577 D78 -1.93211 -0.00000 0.00000 0.00000 0.00000 -1.93211 D79 -2.69641 -0.00000 0.00000 0.00000 0.00000 -2.69641 D80 0.41889 -0.00000 0.00000 0.00000 0.00000 0.41889 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13142 -0.00000 0.00000 -0.00002 -0.00002 -3.13144 D86 0.01020 -0.00000 0.00000 -0.00002 -0.00002 0.01018 D87 0.01014 -0.00000 0.00000 -0.00002 -0.00002 0.01012 D88 -3.13143 -0.00000 0.00000 -0.00002 -0.00002 -3.13145 D89 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D90 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000011 0.000004 NO Predicted change in Energy=-5.853739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714826 5.283723 7.309060 2 9 0 -1.130371 7.886357 3.768946 3 9 0 3.826286 9.716504 3.933268 4 8 0 3.137633 5.680846 4.877196 5 1 0 3.380801 5.430046 3.960002 6 7 0 5.335949 7.391604 0.973719 7 7 0 4.510237 5.992795 2.527537 8 7 0 5.002899 7.110375 3.114380 9 7 0 2.012580 7.549076 8.470225 10 7 0 -0.431842 9.366596 15.445776 11 6 0 4.730224 6.212084 1.245461 12 6 0 5.485303 7.930063 2.170494 13 6 0 4.930812 7.266201 4.557769 14 6 0 3.525323 6.992666 5.056350 15 6 0 2.377733 8.046686 4.914712 16 6 0 1.040004 7.523744 4.556924 17 6 0 0.084636 8.353387 4.103975 18 6 0 0.277568 9.784818 4.203536 19 6 0 1.553452 10.216504 4.185641 20 6 0 2.587042 9.398810 4.376370 21 6 0 3.030356 7.621046 6.288095 22 6 0 2.280746 6.932591 7.358753 23 6 0 1.075176 5.487421 8.887485 24 6 0 1.326180 6.745617 9.353968 25 6 0 0.940859 7.293132 10.667805 26 6 0 0.253452 6.519193 11.609386 27 6 0 -0.101766 7.047205 12.837643 28 6 0 0.228698 8.370370 13.146668 29 6 0 0.915403 9.153503 12.215156 30 6 0 1.265571 8.614978 10.988907 31 6 0 -0.136890 8.921820 14.418763 32 1 0 4.443802 5.496630 0.488036 33 1 0 5.924479 8.890450 2.396124 34 1 0 0.834937 6.468762 4.676343 35 1 0 -0.580544 10.403781 4.459125 36 1 0 3.635187 8.426695 6.690387 37 1 0 0.561143 4.674034 9.376895 38 1 0 -0.009787 5.491632 11.387387 39 1 0 -0.634081 6.439708 13.560195 40 1 0 1.171312 10.179046 12.455026 41 1 0 1.797350 9.215176 10.261673 42 1 0 5.269831 8.266229 4.808499 43 1 0 5.592489 6.534093 5.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234621 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845356 4.930350 4.201401 0.000000 5 H 3.743404 5.140101 4.309628 0.981466 0.000000 6 N 7.595541 7.061966 4.055019 4.795458 4.072861 7 N 5.583912 6.078086 4.038549 2.739024 1.908997 8 N 5.634131 6.216720 2.974375 2.937736 2.483905 9 N 2.562965 5.665150 5.345208 4.203081 5.167633 10 N 9.353297 11.790988 12.279736 11.748224 12.726180 11 C 6.835329 6.596797 4.508034 4.001007 3.130696 12 C 6.901049 6.806180 3.008502 4.230457 3.725768 13 C 4.673585 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715685 3.693951 2.418642 2.485166 2.960476 16 C 3.612109 2.337290 3.600070 2.810497 3.196751 17 C 4.727889 1.344100 3.985871 4.130512 4.408101 18 C 5.654189 2.403188 3.559650 5.047413 5.352888 19 C 5.840729 3.578564 2.340825 4.853871 5.128381 20 C 5.127902 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676837 2.908478 3.875470 23 C 1.715246 6.067848 7.070927 4.513708 5.440523 24 C 2.543586 6.207125 6.667884 4.945360 5.920056 25 C 3.989726 7.227459 7.717020 6.399721 7.376925 26 C 4.706889 8.078157 9.050455 7.371819 8.335444 27 C 6.080715 9.165341 10.091711 8.702261 9.672434 28 C 6.768577 9.488046 9.982057 9.169494 10.147714 29 C 6.299528 8.782330 8.796583 8.416847 9.385621 30 C 4.984011 7.641942 7.586347 7.033261 8.001468 31 C 8.198321 10.746059 11.237610 10.595655 11.573777 32 H 7.349763 6.895402 5.482545 4.583093 3.631660 33 H 7.407199 7.256979 2.729028 4.921766 4.570602 34 H 3.018232 2.587543 4.477516 2.442040 2.841390 35 H 6.293318 2.667598 4.490993 6.025424 6.378042 36 H 3.734812 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680519 8.106833 5.281976 6.153435 38 H 4.432862 8.064184 9.387698 7.233577 8.164920 39 H 6.777193 9.909978 11.104503 9.497166 10.454779 40 H 7.123241 9.273735 8.937740 9.029049 9.979994 41 H 4.917424 7.245193 6.664580 6.578787 7.519680 42 H 5.271264 6.495195 2.225567 3.351894 3.511740 43 H 4.669686 6.972016 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149761 0.000000 10 N 15.703771 14.236838 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889112 12.317402 14 C 4.483903 2.892178 2.443018 3.775252 11.368151 15 C 4.971076 3.803242 3.318038 3.608688 10.979033 16 C 5.595709 4.301713 4.237493 4.032427 11.141343 17 C 6.188685 5.257708 5.168529 4.840251 11.398675 18 C 6.461147 5.924855 5.537840 5.119907 11.272361 19 C 5.709973 5.415866 4.763856 5.067902 11.465355 20 C 4.812837 4.326407 3.558921 4.528927 11.473728 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870313 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578334 2.458343 5.386331 26 C 11.819911 10.043769 9.750481 3.742929 4.826511 27 C 13.055269 11.343749 10.981960 4.878183 3.505835 28 C 13.237171 11.694033 11.181565 5.072068 2.591268 29 C 12.207187 10.805687 10.183621 4.219300 3.506762 30 C 10.879734 9.433901 8.845317 2.835124 4.828024 31 C 14.596668 13.098711 12.549416 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523186 34 H 5.900862 4.283893 4.497033 4.116730 11.224208 35 H 7.498411 7.007416 6.620400 5.564400 11.036501 36 H 6.053454 4.900909 4.048601 2.563375 9.699534 37 H 10.039787 8.015497 8.055065 3.345831 7.735468 38 H 11.858805 9.958852 9.807650 4.102789 5.627077 39 H 13.963049 12.181268 11.888667 5.843227 3.487547 40 H 12.527348 11.279546 10.552037 4.848000 3.489235 41 H 10.105107 8.806836 8.111075 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.953003 12.119056 43 H 4.151259 2.777278 2.083056 5.069460 12.363636 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128739 5.061702 3.899323 2.590035 1.480202 17 C 5.859844 5.751934 4.987317 3.820590 2.451459 18 C 6.429680 5.890151 5.302980 4.367072 2.817369 19 C 5.896772 4.974744 4.499925 3.878084 2.432918 20 C 4.954901 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064357 4.790259 4.901981 24 C 8.810224 8.384719 6.022284 4.833920 4.744000 25 C 10.213154 9.657222 7.297464 6.185318 5.977502 26 C 11.293660 10.883727 8.494764 7.339728 7.187800 27 C 12.586669 12.074056 9.691806 8.585294 8.361801 28 C 12.905839 12.177938 9.853845 8.844154 8.514002 29 C 11.980777 11.102974 8.849915 7.920190 7.527280 30 C 10.616613 9.799983 7.524143 6.552375 6.201267 31 C 14.302704 13.513428 11.209901 10.236612 9.869963 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197124 5.480928 4.174465 2.767139 2.219658 35 H 7.490141 6.939136 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315648 7.002665 5.729706 5.880974 38 H 11.218084 11.004230 8.614075 7.404873 7.356906 39 H 13.434294 13.015118 10.615781 9.482710 9.295040 40 H 12.411970 11.377172 9.218740 8.392544 7.928351 41 H 9.945471 8.984414 6.793498 5.917840 5.503836 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652117 2.647955 22 C 3.120760 4.175540 4.701416 4.624032 3.882095 23 C 4.785562 5.663647 6.406495 6.685828 6.159128 24 C 4.868162 5.629279 6.071513 6.229792 5.779765 25 C 6.116034 6.703814 6.959542 7.137214 6.835639 26 C 7.166939 7.728129 8.093918 8.394766 8.127384 27 C 8.372636 8.832769 9.065661 9.361695 9.184382 28 C 8.669412 9.043857 9.054428 9.244630 9.139891 29 C 7.830719 8.192778 8.061727 8.124666 8.018798 30 C 6.527793 6.990374 6.956000 6.995155 6.788691 31 C 10.029733 10.332814 10.259990 10.452284 10.416188 32 H 5.678987 6.343375 7.039248 6.656096 5.813236 33 H 5.513169 6.108105 5.996185 4.905779 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719981 37 H 5.619811 6.447355 7.277649 7.658510 7.171683 38 H 7.203247 7.826024 8.373872 8.754043 8.435871 39 H 9.221528 9.674648 9.978373 10.340781 10.172245 40 H 8.333540 8.617073 8.309108 8.278295 8.238795 41 H 5.998223 6.449288 6.271782 6.162817 5.940887 42 H 4.301861 5.233565 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914473 33 H 5.013459 6.460471 8.788294 8.611402 9.788186 34 H 2.957257 3.082341 4.330642 4.711490 6.048836 35 H 4.911959 5.352007 6.820731 6.401347 7.109044 36 H 1.084771 2.124516 4.474396 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149339 6.477270 6.206926 7.349720 43 H 3.055406 4.069637 6.033439 6.079957 7.350421 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647947 12.780754 11.405856 33 H 11.075541 12.195839 12.177298 11.026034 9.778406 34 H 6.957569 8.235219 8.702302 8.003000 6.681329 35 H 8.179964 9.038550 8.958964 7.997316 7.017550 36 H 6.266677 7.325064 7.300062 6.200689 4.912006 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629500 9.736900 9.744174 8.637527 7.372460 43 H 8.475194 9.679293 9.902814 8.966672 7.654582 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093398 5.613454 6.080082 0.000000 35 H 10.079058 8.068069 6.990098 4.187498 0.000000 36 H 8.614029 6.907120 4.888417 3.966267 5.163312 37 H 6.629583 9.734656 9.760876 5.038969 7.636616 38 H 4.579474 11.774138 11.296472 6.834212 8.512096 39 H 2.673054 14.055449 13.177910 9.004537 9.927044 40 H 2.673625 13.260583 11.199758 8.624805 8.188647 41 H 4.594424 10.786811 8.888504 6.298011 6.382533 42 H 11.046248 5.198020 2.576387 4.787133 6.238436 43 H 11.257261 4.795942 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630402 2.244216 0.000000 39 H 8.328807 4.695334 2.451466 0.000000 40 H 6.509414 6.336588 4.950424 4.296916 0.000000 41 H 4.093096 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880007 10.713755 8.884036 43 H 3.190409 6.906007 8.539465 10.563558 9.380995 41 42 43 41 H 0.000000 42 H 6.534197 0.000000 43 H 6.999255 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196604 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139291928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000010 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2073 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3276 1783. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001080 0.000000129 -0.000000484 2 9 0.000000479 0.000001917 -0.000000445 3 9 0.000001453 -0.000000169 0.000000602 4 8 -0.000000531 -0.000000131 -0.000000258 5 1 -0.000000506 -0.000000036 -0.000000131 6 7 0.000000827 -0.000000379 0.000000364 7 7 -0.000000108 -0.000000259 0.000000116 8 7 0.000000382 -0.000000615 0.000000264 9 7 -0.000000182 -0.000000267 -0.000000010 10 7 -0.000000477 -0.000000322 -0.000000118 11 6 0.000000217 -0.000000180 0.000000184 12 6 0.000000825 -0.000000685 0.000000660 13 6 0.000000179 -0.000000831 0.000000350 14 6 0.000000015 -0.000000195 0.000000091 15 6 0.000000410 0.000000163 0.000000094 16 6 0.000000296 0.000000932 -0.000000154 17 6 0.000000982 0.000001402 -0.000000174 18 6 0.000001364 0.000001308 0.000000160 19 6 0.000001501 0.000000742 0.000000368 20 6 0.000001079 0.000000200 0.000000297 21 6 0.000000089 -0.000000338 0.000000206 22 6 -0.000000357 -0.000000090 -0.000000092 23 6 -0.000001174 0.000000143 -0.000000507 24 6 -0.000000750 0.000000040 -0.000000305 25 6 -0.000000655 -0.000000079 -0.000000220 26 6 -0.000001164 0.000000046 -0.000000478 27 6 -0.000001067 0.000000104 -0.000000345 28 6 -0.000000597 -0.000000217 -0.000000113 29 6 -0.000000172 -0.000000354 0.000000174 30 6 -0.000000157 -0.000000354 0.000000028 31 6 -0.000000498 -0.000000282 -0.000000208 32 1 0.000000026 0.000000088 -0.000000027 33 1 0.000001248 -0.000000884 0.000000774 34 1 -0.000000154 0.000000980 -0.000000394 35 1 0.000001617 0.000001617 0.000000056 36 1 0.000000398 -0.000000587 0.000000339 37 1 -0.000001661 0.000000264 -0.000000735 38 1 -0.000001557 0.000000172 -0.000000671 39 1 -0.000001451 0.000000094 -0.000000614 40 1 0.000000281 -0.000000509 0.000000262 41 1 0.000000184 -0.000000385 0.000000189 42 1 0.000000612 -0.000000996 0.000000578 43 1 -0.000000165 -0.000001196 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000041 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 125 160 DE= -1.46D-11 DEPred=-5.85D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00239 0.00292 0.00385 0.00634 0.00869 Eigenvalues --- 0.01230 0.01394 0.01570 0.01691 0.01827 Eigenvalues --- 0.01882 0.01963 0.02007 0.02037 0.02121 Eigenvalues --- 0.02131 0.02152 0.02175 0.02184 0.02212 Eigenvalues --- 0.02226 0.02236 0.02261 0.02345 0.02449 Eigenvalues --- 0.02473 0.02555 0.02597 0.02624 0.02848 Eigenvalues --- 0.03072 0.03835 0.04560 0.05408 0.05688 Eigenvalues --- 0.05766 0.05948 0.06643 0.06828 0.07599 Eigenvalues --- 0.08076 0.08515 0.09236 0.10309 0.12464 Eigenvalues --- 0.13102 0.14656 0.15571 0.15827 0.15893 Eigenvalues --- 0.15965 0.16001 0.16002 0.16020 0.16094 Eigenvalues --- 0.16497 0.17517 0.19507 0.20476 0.21263 Eigenvalues --- 0.22015 0.22505 0.22882 0.22930 0.23986 Eigenvalues --- 0.24102 0.24308 0.24395 0.24715 0.24996 Eigenvalues --- 0.25415 0.25856 0.26227 0.27313 0.28757 Eigenvalues --- 0.29228 0.29859 0.30833 0.31907 0.32449 Eigenvalues --- 0.33200 0.34297 0.34411 0.34972 0.35155 Eigenvalues --- 0.35286 0.35338 0.35390 0.35439 0.35474 Eigenvalues --- 0.35540 0.35638 0.35776 0.35803 0.35982 Eigenvalues --- 0.36029 0.36255 0.36959 0.40903 0.42591 Eigenvalues --- 0.42767 0.43763 0.45000 0.46095 0.46681 Eigenvalues --- 0.46941 0.47896 0.48452 0.49554 0.50014 Eigenvalues --- 0.51560 0.51621 0.51820 0.53039 0.53977 Eigenvalues --- 0.54681 0.56677 0.57457 0.59133 0.60840 Eigenvalues --- 0.65062 0.68274 1.32941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.82233803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.39002951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 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2.10206 A44 2.18887 -0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13886 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D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 0.00001 0.00001 -0.10102 D76 3.01427 0.00000 0.00000 0.00001 0.00001 3.01428 D77 1.23577 0.00000 0.00000 0.00001 0.00001 1.23579 D78 -1.93211 0.00000 0.00000 0.00001 0.00001 -1.93210 D79 -2.69641 0.00000 0.00000 0.00001 0.00001 -2.69640 D80 0.41889 0.00000 0.00000 0.00001 0.00001 0.41890 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D83 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13144 0.00000 0.00000 0.00002 0.00002 -3.13142 D86 0.01018 0.00000 0.00000 0.00002 0.00002 0.01020 D87 0.01012 0.00000 0.00000 0.00002 0.00002 0.01014 D88 -3.13145 0.00000 0.00000 0.00002 0.00002 -3.13143 D89 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D91 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000023 0.000004 NO Predicted change in Energy=-1.090691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714846 5.283714 7.309065 2 9 0 -1.130372 7.886381 3.768981 3 9 0 3.826296 9.716500 3.933270 4 8 0 3.137630 5.680843 4.877190 5 1 0 3.380794 5.430045 3.959995 6 7 0 5.335938 7.391602 0.973709 7 7 0 4.510220 5.992795 2.527525 8 7 0 5.002895 7.110369 3.114370 9 7 0 2.012591 7.549071 8.470226 10 7 0 -0.431882 9.366608 15.445754 11 6 0 4.730204 6.212086 1.245450 12 6 0 5.485301 7.930055 2.170485 13 6 0 4.930816 7.266190 4.557761 14 6 0 3.525328 6.992661 5.056347 15 6 0 2.377742 8.046686 4.914719 16 6 0 1.040008 7.523753 4.556939 17 6 0 0.084641 8.353404 4.104002 18 6 0 0.277581 9.784833 4.203569 19 6 0 1.553467 10.216511 4.185664 20 6 0 2.587055 9.398811 4.376380 21 6 0 3.030371 7.621039 6.288097 22 6 0 2.280761 6.932584 7.358756 23 6 0 1.075193 5.487414 8.887489 24 6 0 1.326191 6.745612 9.353969 25 6 0 0.940862 7.293129 10.667802 26 6 0 0.253476 6.519183 11.609393 27 6 0 -0.101752 7.047198 12.837645 28 6 0 0.228679 8.370375 13.146656 29 6 0 0.915363 9.153515 12.215135 30 6 0 1.265544 8.614986 10.988891 31 6 0 -0.136921 8.921829 14.418745 32 1 0 4.443773 5.496637 0.488023 33 1 0 5.924486 8.890438 2.396117 34 1 0 0.834937 6.468772 4.676355 35 1 0 -0.580525 10.403799 4.459168 36 1 0 3.635207 8.426683 6.690389 37 1 0 0.561159 4.674026 9.376898 38 1 0 -0.009738 5.491613 11.387404 39 1 0 -0.634051 6.439696 13.560204 40 1 0 1.171248 10.179066 12.454994 41 1 0 1.797305 9.215190 10.261650 42 1 0 5.269841 8.266216 4.808492 43 1 0 5.592491 6.534077 5.027322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234629 0.000000 3 F 5.958508 5.286292 0.000000 4 O 2.845354 4.930351 4.201401 0.000000 5 H 3.743403 5.140107 4.309627 0.981466 0.000000 6 N 7.595541 7.061977 4.055018 4.795458 4.072861 7 N 5.583909 6.078089 4.038546 2.739023 1.908995 8 N 5.634129 6.216725 2.974374 2.937736 2.483905 9 N 2.562965 5.665130 5.345208 4.203081 5.167633 10 N 9.353297 11.790928 12.279731 11.748226 12.726181 11 C 6.835327 6.596804 4.508031 4.001007 3.130696 12 C 6.901048 6.806190 3.008503 4.230457 3.725768 13 C 4.673580 6.143680 2.759343 2.414721 2.476150 14 C 3.357542 4.912391 2.961619 1.379591 1.914327 15 C 3.715689 3.693951 2.418643 2.485166 2.960477 16 C 3.612116 2.337290 3.600070 2.810497 3.196754 17 C 4.727895 1.344100 3.985871 4.130513 4.408105 18 C 5.654194 2.403189 3.559650 5.047413 5.352891 19 C 5.840734 3.578564 2.340826 4.853871 5.128383 20 C 5.127906 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871153 3.251102 2.401358 3.216102 22 C 1.743991 5.043019 4.676839 2.908478 3.875470 23 C 1.715246 6.067840 7.070928 4.513707 5.440522 24 C 2.543586 6.207104 6.667884 4.945360 5.920056 25 C 3.989726 7.227426 7.717019 6.399722 7.376925 26 C 4.706889 8.078139 9.050456 7.371818 8.335444 27 C 6.080715 9.165312 10.091711 8.702261 9.672434 28 C 6.768577 9.487996 9.982053 9.169495 10.147715 29 C 6.299528 8.782265 8.796578 8.416849 9.385623 30 C 4.984011 7.641883 7.586342 7.033263 8.001470 31 C 8.198321 10.746002 11.237606 10.595657 11.573778 32 H 7.349762 6.895408 5.482540 4.583092 3.631660 33 H 7.407199 7.256990 2.729032 4.921767 4.570603 34 H 3.018239 2.587544 4.477516 2.442040 2.841394 35 H 6.293323 2.667599 4.490993 6.025424 6.378045 36 H 3.734810 5.615807 3.049893 3.327899 4.061972 37 H 2.445127 6.680512 8.106834 5.281974 6.153434 38 H 4.432861 8.064187 9.387702 7.233576 8.164919 39 H 6.777193 9.909958 11.104504 9.497166 10.454778 40 H 7.123241 9.273655 8.937731 9.029052 9.979996 41 H 4.917425 7.245121 6.664572 6.578791 7.519682 42 H 5.271260 6.495197 2.225570 3.351894 3.511739 43 H 4.669678 6.972018 3.800554 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149762 0.000000 10 N 15.703773 14.236840 13.663471 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320801 2.198008 1.339970 7.203582 14.605119 13 C 3.609055 2.433165 1.453565 4.889115 12.317414 14 C 4.483904 2.892177 2.443018 3.775253 11.368153 15 C 4.971078 3.803239 3.318038 3.608683 10.979020 16 C 5.595714 4.301712 4.237495 4.032415 11.141313 17 C 6.188692 5.257709 5.168533 4.840233 11.398628 18 C 6.461155 5.924855 5.537843 5.119889 11.272310 19 C 5.709978 5.415865 4.763858 5.067890 11.465321 20 C 4.812839 4.326405 3.558922 4.528921 11.473712 21 C 5.797500 4.356953 3.771496 2.408888 9.944691 22 C 7.093209 5.403192 5.045436 1.298976 8.870313 23 C 9.187371 7.245961 7.168663 2.302879 7.767256 24 C 9.312579 7.570013 7.251468 1.377567 6.860779 25 C 10.644333 8.983056 8.578336 2.458343 5.386331 26 C 11.819911 10.043768 9.750482 3.742929 4.826511 27 C 13.055269 11.343748 10.981962 4.878183 3.505835 28 C 13.237172 11.694034 11.181571 5.072069 2.591268 29 C 12.207189 10.805690 10.183629 4.219300 3.506762 30 C 10.879736 9.433903 8.845324 2.835124 4.828024 31 C 14.596670 13.098713 12.549422 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592945 16.201309 33 H 2.148521 3.227035 2.129288 7.348265 14.523194 34 H 5.900866 4.283893 4.497035 4.116719 11.224181 35 H 7.498419 7.007417 6.620404 5.564379 11.036437 36 H 6.053454 4.900907 4.048600 2.563379 9.699541 37 H 10.039787 8.015494 8.055063 3.345832 7.735468 38 H 11.858805 9.958848 9.807648 4.102788 5.627077 39 H 13.963049 12.181266 11.888667 5.843227 3.487547 40 H 12.527350 11.279550 10.552047 4.848001 3.489235 41 H 10.105110 8.806840 8.111085 2.455912 5.645098 42 H 3.933812 3.308818 2.068162 4.953006 12.119070 43 H 4.151258 2.777279 2.083056 5.069466 12.363658 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612257 1.516181 0.000000 15 C 4.728992 4.147450 2.693470 1.564603 0.000000 16 C 5.128741 5.061706 3.899324 2.590035 1.480202 17 C 5.859848 5.751942 4.987318 3.820590 2.451458 18 C 6.429684 5.890159 5.302981 4.367072 2.817368 19 C 5.896773 4.974750 4.499926 3.878084 2.432918 20 C 4.954900 3.927219 3.173987 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625058 6.179172 3.870356 2.617946 2.687740 23 C 8.502060 8.398433 6.064356 4.790258 4.901980 24 C 8.810223 8.384720 6.022286 4.833920 4.743995 25 C 10.213153 9.657225 7.297470 6.185319 5.977494 26 C 11.293658 10.883727 8.494766 7.339728 7.187797 27 C 12.586668 12.074058 9.691810 8.585294 8.361795 28 C 12.905838 12.177942 9.853854 8.844156 8.513991 29 C 11.980777 11.102980 8.849929 7.920193 7.527264 30 C 10.616612 9.799988 7.524155 6.552377 6.201252 31 C 14.302704 13.513433 11.209912 10.236614 9.869951 32 H 1.080558 3.136397 4.464448 4.893998 5.510614 33 H 3.150224 1.079875 2.880671 4.053929 4.431102 34 H 5.197125 5.480933 4.174466 2.767139 2.219657 35 H 7.490146 6.939144 6.342649 5.371268 3.809836 36 H 5.979199 4.909074 2.751990 2.176829 2.208760 37 H 9.266446 9.315647 7.002664 5.729705 5.880974 38 H 11.218082 11.004228 8.614071 7.404871 7.356909 39 H 13.434293 13.015119 10.615782 9.482710 9.295038 40 H 12.411970 11.377180 9.218758 8.392548 7.928331 41 H 9.945471 8.984422 6.793515 5.917844 5.503816 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074937 3.652115 2.647955 22 C 3.120757 4.175535 4.701410 4.624029 3.882094 23 C 4.785559 5.663642 6.406489 6.685826 6.159128 24 C 4.868151 5.629262 6.071496 6.229781 5.779761 25 C 6.116017 6.703788 6.959515 7.137196 6.835630 26 C 7.166931 7.728115 8.093904 8.394758 8.127381 27 C 8.372622 8.832748 9.065639 9.361681 9.184376 28 C 8.669386 9.043817 9.054386 9.244602 9.139878 29 C 7.830685 8.192726 8.061670 8.124626 8.018779 30 C 6.527761 6.990326 6.955948 6.995119 6.788673 31 C 10.029706 10.332770 10.259943 10.452252 10.416173 32 H 5.678987 6.343378 7.039251 6.656097 5.813234 33 H 5.513176 6.108115 5.996195 4.905787 3.913864 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478785 4.393323 4.393461 3.716285 2.719980 37 H 5.619808 6.447350 7.277644 7.658507 7.171683 38 H 7.203250 7.826027 8.373875 8.754047 8.435875 39 H 9.221520 9.674635 9.978359 10.340772 10.172242 40 H 8.333498 8.617008 8.309037 8.278244 8.238769 41 H 5.998182 6.449227 6.271715 6.162768 5.940861 42 H 4.301862 5.233566 5.253075 4.242995 2.943950 43 H 4.682502 5.873575 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727441 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476999 5.511920 4.953693 3.762054 2.419902 30 C 5.118595 4.127836 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344898 9.049776 9.480730 10.914471 33 H 5.013461 6.460472 8.788295 8.611405 9.788191 34 H 2.957256 3.082337 4.330639 4.711480 6.048820 35 H 4.911955 5.352000 6.820724 6.401326 7.109010 36 H 1.084771 2.124517 4.474397 3.905408 4.936017 37 H 4.931793 3.482961 1.079515 2.208454 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930401 6.143477 5.894737 4.629144 3.402318 41 H 4.455434 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149339 6.477270 6.206929 7.349726 43 H 3.055405 4.069637 6.033438 6.079962 7.350431 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250630 13.647944 12.780751 11.405853 33 H 11.075543 12.195843 12.177306 11.026044 9.778414 34 H 6.957561 8.235205 8.702278 8.002969 6.681300 35 H 8.179946 9.038521 8.958911 7.997245 7.017486 36 H 6.266679 7.325067 7.300068 6.200698 4.912015 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629501 9.736905 9.744185 8.637542 7.372474 43 H 8.475197 9.679300 9.902831 8.966696 7.654604 31 32 33 34 35 31 C 0.000000 32 H 15.059207 0.000000 33 H 13.464220 4.165480 0.000000 34 H 10.093372 5.613455 6.080088 0.000000 35 H 10.078998 8.068073 6.990108 4.187499 0.000000 36 H 8.614036 6.907119 4.888418 3.966266 5.163306 37 H 6.629583 9.734654 9.760877 5.038965 7.636610 38 H 4.579475 11.774137 11.296472 6.834215 8.512099 39 H 2.673054 14.055446 13.177913 9.004529 9.927026 40 H 2.673625 13.260580 11.199770 8.624768 8.188556 41 H 4.594424 10.786808 8.888515 6.297975 6.382450 42 H 11.046261 5.198020 2.576387 4.787133 6.238435 43 H 11.257280 4.795943 3.547661 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630401 2.244216 0.000000 39 H 8.328809 4.695334 2.451466 0.000000 40 H 6.509426 6.336588 4.950424 4.296916 0.000000 41 H 4.093108 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880003 10.713757 8.884057 43 H 3.190409 6.906005 8.539458 10.563561 9.381026 41 42 43 41 H 0.000000 42 H 6.534217 0.000000 43 H 6.999285 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196612 0.0637310 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0144981293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000002 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1940 58. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 0.000000101 -0.000000426 2 9 0.000000694 0.000002039 -0.000000416 3 9 0.000001390 -0.000000234 0.000000565 4 8 -0.000000454 -0.000000106 -0.000000113 5 1 -0.000000555 -0.000000016 -0.000000238 6 7 0.000000765 -0.000000368 0.000000570 7 7 -0.000000008 -0.000000347 0.000000006 8 7 0.000000325 -0.000000579 0.000000451 9 7 -0.000000303 -0.000000139 -0.000000024 10 7 -0.000000502 -0.000000272 -0.000000012 11 6 0.000000244 -0.000000147 0.000000119 12 6 0.000000882 -0.000000633 0.000000315 13 6 0.000000251 -0.000000803 0.000000332 14 6 -0.000000146 -0.000000349 0.000000153 15 6 0.000000566 0.000000315 0.000000124 16 6 0.000000342 0.000000913 -0.000000196 17 6 0.000000580 0.000001209 -0.000000198 18 6 0.000001385 0.000001375 0.000000028 19 6 0.000001601 0.000000762 0.000000333 20 6 0.000001114 0.000000172 0.000000493 21 6 0.000000233 -0.000000223 0.000000036 22 6 -0.000000424 -0.000000151 -0.000000105 23 6 -0.000001242 0.000000159 -0.000000559 24 6 -0.000000719 -0.000000117 -0.000000203 25 6 -0.000000699 -0.000000117 -0.000000252 26 6 -0.000001165 0.000000046 -0.000000482 27 6 -0.000001144 -0.000000023 -0.000000432 28 6 -0.000000588 -0.000000173 -0.000000126 29 6 -0.000000078 -0.000000352 0.000000061 30 6 -0.000000148 -0.000000284 0.000000045 31 6 -0.000000481 -0.000000310 -0.000000179 32 1 0.000000036 0.000000070 0.000000007 33 1 0.000001225 -0.000000892 0.000000806 34 1 -0.000000171 0.000000963 -0.000000389 35 1 0.000001564 0.000001588 0.000000080 36 1 0.000000404 -0.000000612 0.000000398 37 1 -0.000001620 0.000000322 -0.000000716 38 1 -0.000001576 0.000000205 -0.000000676 39 1 -0.000001495 0.000000112 -0.000000609 40 1 0.000000340 -0.000000504 0.000000308 41 1 0.000000244 -0.000000420 0.000000222 42 1 0.000000585 -0.000000996 0.000000568 43 1 -0.000000185 -0.000001183 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000037 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 125 161 DE= 2.73D-11 DEPred=-1.09D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00303 0.00385 0.00641 0.00874 Eigenvalues --- 0.01231 0.01394 0.01571 0.01687 0.01828 Eigenvalues --- 0.01886 0.01967 0.02008 0.02040 0.02121 Eigenvalues --- 0.02132 0.02151 0.02175 0.02184 0.02212 Eigenvalues --- 0.02227 0.02237 0.02263 0.02354 0.02449 Eigenvalues --- 0.02477 0.02557 0.02597 0.02632 0.02848 Eigenvalues --- 0.03134 0.03835 0.04600 0.05399 0.05689 Eigenvalues --- 0.05762 0.05949 0.06646 0.06826 0.07598 Eigenvalues --- 0.08076 0.08513 0.09236 0.10310 0.12468 Eigenvalues --- 0.13109 0.14677 0.15567 0.15827 0.15892 Eigenvalues --- 0.15965 0.16001 0.16002 0.16020 0.16093 Eigenvalues --- 0.16493 0.17517 0.19484 0.20484 0.21264 Eigenvalues --- 0.22015 0.22524 0.22881 0.22940 0.23989 Eigenvalues --- 0.24103 0.24307 0.24390 0.24712 0.24996 Eigenvalues --- 0.25417 0.25856 0.26233 0.27320 0.28749 Eigenvalues --- 0.29214 0.29862 0.30819 0.31906 0.32455 Eigenvalues --- 0.33200 0.34299 0.34409 0.34971 0.35156 Eigenvalues --- 0.35292 0.35333 0.35392 0.35436 0.35474 Eigenvalues --- 0.35541 0.35637 0.35779 0.35808 0.35986 Eigenvalues --- 0.36035 0.36260 0.36959 0.40891 0.42584 Eigenvalues --- 0.42767 0.43747 0.45016 0.46094 0.46665 Eigenvalues --- 0.46937 0.47902 0.48455 0.49555 0.50013 Eigenvalues --- 0.51505 0.51616 0.51821 0.53050 0.53971 Eigenvalues --- 0.54652 0.56683 0.57445 0.59112 0.60840 Eigenvalues --- 0.65069 0.68274 1.32933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.61901618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.39651714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 0.00000 0.00000 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D41 2.45189 0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 0.00000 0.00000 -0.00000 -0.00000 0.04939 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 0.00000 0.00000 2.68275 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00001 -0.00001 -0.10103 D76 3.01428 -0.00000 0.00000 -0.00001 -0.00001 3.01427 D77 1.23579 -0.00000 0.00000 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0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.084020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714823 5.283722 7.309059 2 9 0 -1.130370 7.886363 3.768947 3 9 0 3.826288 9.716503 3.933270 4 8 0 3.137631 5.680846 4.877195 5 1 0 3.380799 5.430046 3.960001 6 7 0 5.335951 7.391603 0.973720 7 7 0 4.510235 5.992795 2.527536 8 7 0 5.002899 7.110373 3.114379 9 7 0 2.012580 7.549075 8.470225 10 7 0 -0.431843 9.366596 15.445775 11 6 0 4.730223 6.212084 1.245460 12 6 0 5.485304 7.930060 2.170495 13 6 0 4.930812 7.266198 4.557769 14 6 0 3.525322 6.992665 5.056350 15 6 0 2.377733 8.046686 4.914712 16 6 0 1.040004 7.523747 4.556925 17 6 0 0.084638 8.353391 4.103976 18 6 0 0.277571 9.784822 4.203538 19 6 0 1.553456 10.216506 4.185643 20 6 0 2.587044 9.398811 4.376371 21 6 0 3.030357 7.621045 6.288095 22 6 0 2.280745 6.932591 7.358753 23 6 0 1.075174 5.487421 8.887484 24 6 0 1.326179 6.745617 9.353967 25 6 0 0.940858 7.293131 10.667805 26 6 0 0.253462 6.519189 11.609391 27 6 0 -0.101756 7.047201 12.837647 28 6 0 0.228697 8.370370 13.146668 29 6 0 0.915392 9.153506 12.215151 30 6 0 1.265561 8.614981 10.988903 31 6 0 -0.136891 8.921820 14.418762 32 1 0 4.443801 5.496630 0.488034 33 1 0 5.924482 8.890447 2.396126 34 1 0 0.834936 6.468765 4.676343 35 1 0 -0.580540 10.403785 4.459128 36 1 0 3.635188 8.426693 6.690388 37 1 0 0.561139 4.674034 9.376894 38 1 0 -0.009769 5.491625 11.387395 39 1 0 -0.634064 6.439702 13.560203 40 1 0 1.171294 10.179052 12.455018 41 1 0 1.797332 9.215181 10.261665 42 1 0 5.269832 8.266226 4.808500 43 1 0 5.592488 6.534090 5.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234621 0.000000 3 F 5.958506 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140101 4.309628 0.981466 0.000000 6 N 7.595542 7.061968 4.055019 4.795458 4.072861 7 N 5.583913 6.078086 4.038549 2.739024 1.908997 8 N 5.634132 6.216720 2.974375 2.937736 2.483905 9 N 2.562965 5.665149 5.345208 4.203081 5.167633 10 N 9.353297 11.790986 12.279735 11.748224 12.726180 11 C 6.835329 6.596799 4.508034 4.001007 3.130696 12 C 6.901049 6.806182 3.008503 4.230457 3.725768 13 C 4.673585 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715685 3.693951 2.418642 2.485166 2.960476 16 C 3.612110 2.337290 3.600070 2.810497 3.196751 17 C 4.727889 1.344100 3.985871 4.130513 4.408101 18 C 5.654189 2.403188 3.559650 5.047413 5.352888 19 C 5.840729 3.578564 2.340826 4.853871 5.128381 20 C 5.127902 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043024 4.676837 2.908479 3.875470 23 C 1.715246 6.067847 7.070927 4.513708 5.440523 24 C 2.543586 6.207124 6.667884 4.945360 5.920056 25 C 3.989726 7.227458 7.717020 6.399721 7.376925 26 C 4.706889 8.078163 9.050455 7.371819 8.335444 27 C 6.080715 9.165346 10.091712 8.702261 9.672434 28 C 6.768577 9.488044 9.982056 9.169494 10.147714 29 C 6.299528 8.782321 8.796582 8.416847 9.385622 30 C 4.984011 7.641933 7.586345 7.033262 8.001469 31 C 8.198321 10.746057 11.237609 10.595655 11.573777 32 H 7.349764 6.895403 5.482545 4.583093 3.631660 33 H 7.407200 7.256980 2.729029 4.921766 4.570602 34 H 3.018232 2.587543 4.477516 2.442040 2.841390 35 H 6.293318 2.667598 4.490994 6.025424 6.378042 36 H 3.734812 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680518 8.106833 5.281976 6.153435 38 H 4.432862 8.064197 9.387700 7.233577 8.164920 39 H 6.777193 9.909987 11.104504 9.497166 10.454779 40 H 7.123241 9.273721 8.937737 9.029050 9.979994 41 H 4.917424 7.245177 6.664577 6.578788 7.519680 42 H 5.271263 6.495195 2.225567 3.351894 3.511740 43 H 4.669686 6.972016 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149761 0.000000 10 N 15.703771 14.236838 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889112 12.317402 14 C 4.483904 2.892178 2.443018 3.775252 11.368151 15 C 4.971077 3.803241 3.318038 3.608688 10.979033 16 C 5.595711 4.301713 4.237493 4.032427 11.141341 17 C 6.188686 5.257708 5.168529 4.840250 11.398673 18 C 6.461148 5.924855 5.537840 5.119906 11.272358 19 C 5.709974 5.415866 4.763856 5.067901 11.465353 20 C 4.812838 4.326407 3.558922 4.528926 11.473727 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578334 2.458343 5.386331 26 C 11.819911 10.043769 9.750481 3.742929 4.826511 27 C 13.055269 11.343749 10.981959 4.878183 3.505835 28 C 13.237171 11.694033 11.181565 5.072068 2.591268 29 C 12.207188 10.805688 10.183622 4.219300 3.506762 30 C 10.879734 9.433902 8.845318 2.835124 4.828024 31 C 14.596668 13.098711 12.549416 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523186 34 H 5.900863 4.283893 4.497033 4.116730 11.224207 35 H 7.498412 7.007416 6.620401 5.564400 11.036498 36 H 6.053454 4.900909 4.048600 2.563375 9.699534 37 H 10.039788 8.015497 8.055065 3.345831 7.735468 38 H 11.858806 9.958851 9.807649 4.102789 5.627077 39 H 13.963049 12.181267 11.888666 5.843227 3.487547 40 H 12.527348 11.279547 10.552038 4.848000 3.489235 41 H 10.105108 8.806837 8.111077 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.953002 12.119056 43 H 4.151258 2.777278 2.083056 5.069460 12.363637 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728994 4.147449 2.693470 1.564603 0.000000 16 C 5.128740 5.061703 3.899323 2.590035 1.480202 17 C 5.859844 5.751935 4.987316 3.820589 2.451459 18 C 6.429681 5.890152 5.302980 4.367072 2.817369 19 C 5.896772 4.974745 4.499925 3.878084 2.432919 20 C 4.954901 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870356 2.617946 2.687740 23 C 8.502062 8.398434 6.064357 4.790259 4.901981 24 C 8.810225 8.384719 6.022284 4.833920 4.744000 25 C 10.213154 9.657222 7.297464 6.185318 5.977502 26 C 11.293660 10.883726 8.494763 7.339728 7.187802 27 C 12.586669 12.074056 9.691805 8.585294 8.361802 28 C 12.905839 12.177938 9.853845 8.844154 8.514001 29 C 11.980777 11.102975 8.849917 7.920190 7.527277 30 C 10.616613 9.799983 7.524145 6.552375 6.201264 31 C 14.302704 13.513428 11.209901 10.236611 9.869962 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053928 4.431099 34 H 5.197124 5.480929 4.174465 2.767139 2.219657 35 H 7.490142 6.939137 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266449 9.315648 7.002665 5.729706 5.880974 38 H 11.218085 11.004229 8.614072 7.404872 7.356910 39 H 13.434294 13.015118 10.615778 9.482710 9.295043 40 H 12.411970 11.377173 9.218743 8.392544 7.928347 41 H 9.945471 8.984415 6.793501 5.917841 5.503831 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652117 2.647955 22 C 3.120760 4.175540 4.701416 4.624032 3.882095 23 C 4.785562 5.663647 6.406494 6.685828 6.159128 24 C 4.868162 5.629279 6.071513 6.229791 5.779765 25 C 6.116034 6.703813 6.959541 7.137213 6.835638 26 C 7.166942 7.728134 8.093923 8.394770 8.127386 27 C 8.372639 8.832773 9.065665 9.361698 9.184384 28 C 8.669411 9.043855 9.054426 9.244629 9.139890 29 C 7.830714 8.192771 8.061719 8.124660 8.018795 30 C 6.527788 6.990367 6.955992 6.995149 6.788688 31 C 10.029732 10.332812 10.259987 10.452282 10.416187 32 H 5.678987 6.343376 7.039249 6.656097 5.813236 33 H 5.513170 6.108107 5.996187 4.905780 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619811 6.447355 7.277648 7.658509 7.171683 38 H 7.203254 7.826034 8.373882 8.754050 8.435876 39 H 9.221533 9.674656 9.978380 10.340786 10.172248 40 H 8.333532 8.617062 8.309096 8.278285 8.238790 41 H 5.998213 6.449275 6.271767 6.162805 5.940880 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914474 33 H 5.013459 6.460471 8.788294 8.611402 9.788186 34 H 2.957257 3.082340 4.330642 4.711490 6.048836 35 H 4.911959 5.352006 6.820730 6.401346 7.109043 36 H 1.084771 2.124516 4.474396 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455433 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149339 6.477270 6.206926 7.349720 43 H 3.055406 4.069637 6.033439 6.079957 7.350421 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928501 13.250633 13.647948 12.780754 11.405856 33 H 11.075540 12.195838 12.177298 11.026035 9.778407 34 H 6.957572 8.235221 8.702301 8.002996 6.681325 35 H 8.179970 9.038555 8.958962 7.997307 7.017540 36 H 6.266676 7.325063 7.300062 6.200690 4.912007 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629497 9.736898 9.744174 8.637529 7.372462 43 H 8.475191 9.679290 9.902814 8.966675 7.654586 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093397 5.613455 6.080083 0.000000 35 H 10.079055 8.068070 6.990099 4.187498 0.000000 36 H 8.614029 6.907120 4.888417 3.966267 5.163311 37 H 6.629583 9.734657 9.760876 5.038969 7.636616 38 H 4.579474 11.774140 11.296471 6.834219 8.512108 39 H 2.673054 14.055450 13.177909 9.004542 9.927053 40 H 2.673625 13.260583 11.199759 8.624799 8.188631 41 H 4.594424 10.786810 8.888506 6.298003 6.382515 42 H 11.046248 5.198020 2.576386 4.787133 6.238436 43 H 11.257261 4.795942 3.547662 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630401 2.244216 0.000000 39 H 8.328806 4.695334 2.451466 0.000000 40 H 6.509416 6.336588 4.950424 4.296916 0.000000 41 H 4.093098 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880003 10.713752 8.884039 43 H 3.190409 6.906007 8.539459 10.563554 9.381000 41 42 43 41 H 0.000000 42 H 6.534201 0.000000 43 H 6.999262 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196604 0.0637309 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139332764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3360. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2572 1430. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3360. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3405 2659. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001055 0.000000075 -0.000000477 2 9 0.000000627 0.000001963 -0.000000413 3 9 0.000001315 -0.000000248 0.000000633 4 8 -0.000000574 -0.000000099 -0.000000233 5 1 -0.000000497 -0.000000047 -0.000000155 6 7 0.000000829 -0.000000327 0.000000192 7 7 0.000000019 -0.000000060 0.000000166 8 7 0.000000318 -0.000000725 0.000000218 9 7 -0.000000288 -0.000000241 -0.000000006 10 7 -0.000000476 -0.000000344 -0.000000201 11 6 0.000000146 -0.000000293 0.000000256 12 6 0.000000800 -0.000000729 0.000000899 13 6 0.000000216 -0.000000823 0.000000252 14 6 0.000000130 -0.000000225 0.000000067 15 6 0.000000599 0.000000262 0.000000104 16 6 0.000000228 0.000000889 -0.000000213 17 6 0.000000696 0.000001504 -0.000000192 18 6 0.000001442 0.000001259 0.000000145 19 6 0.000001574 0.000000561 0.000000413 20 6 0.000001112 0.000000416 0.000000208 21 6 0.000000070 -0.000000315 0.000000201 22 6 -0.000000351 -0.000000093 -0.000000021 23 6 -0.000001174 0.000000160 -0.000000479 24 6 -0.000000713 0.000000031 -0.000000329 25 6 -0.000000662 -0.000000088 -0.000000220 26 6 -0.000001129 0.000000053 -0.000000492 27 6 -0.000001113 -0.000000071 -0.000000429 28 6 -0.000000572 -0.000000245 -0.000000221 29 6 -0.000000082 -0.000000294 0.000000027 30 6 -0.000000158 -0.000000355 0.000000011 31 6 -0.000000579 -0.000000153 0.000000125 32 1 0.000000015 0.000000088 -0.000000070 33 1 0.000001254 -0.000000864 0.000000745 34 1 -0.000000167 0.000000878 -0.000000373 35 1 0.000001603 0.000001621 0.000000072 36 1 0.000000405 -0.000000601 0.000000347 37 1 -0.000001646 0.000000266 -0.000000738 38 1 -0.000001566 0.000000190 -0.000000662 39 1 -0.000001480 0.000000101 -0.000000589 40 1 0.000000286 -0.000000486 0.000000289 41 1 0.000000195 -0.000000400 0.000000223 42 1 0.000000609 -0.000001017 0.000000584 43 1 -0.000000201 -0.000001171 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000056 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.23D-11 DEPred=-6.08D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00240 0.00303 0.00385 0.00641 0.00874 Eigenvalues --- 0.01231 0.01394 0.01571 0.01687 0.01828 Eigenvalues --- 0.01886 0.01967 0.02008 0.02040 0.02121 Eigenvalues --- 0.02132 0.02151 0.02175 0.02184 0.02212 Eigenvalues --- 0.02227 0.02237 0.02263 0.02354 0.02449 Eigenvalues --- 0.02477 0.02557 0.02597 0.02632 0.02848 Eigenvalues --- 0.03134 0.03835 0.04600 0.05399 0.05689 Eigenvalues --- 0.05762 0.05949 0.06646 0.06826 0.07598 Eigenvalues --- 0.08076 0.08513 0.09236 0.10310 0.12468 Eigenvalues --- 0.13109 0.14677 0.15567 0.15827 0.15892 Eigenvalues --- 0.15965 0.16001 0.16002 0.16020 0.16093 Eigenvalues --- 0.16493 0.17517 0.19484 0.20484 0.21264 Eigenvalues --- 0.22015 0.22524 0.22881 0.22940 0.23989 Eigenvalues --- 0.24103 0.24307 0.24390 0.24712 0.24996 Eigenvalues --- 0.25417 0.25856 0.26233 0.27320 0.28749 Eigenvalues --- 0.29214 0.29862 0.30819 0.31906 0.32455 Eigenvalues --- 0.33200 0.34299 0.34409 0.34971 0.35156 Eigenvalues --- 0.35292 0.35333 0.35392 0.35436 0.35474 Eigenvalues --- 0.35541 0.35637 0.35779 0.35808 0.35986 Eigenvalues --- 0.36035 0.36260 0.36959 0.40891 0.42584 Eigenvalues --- 0.42767 0.43747 0.45016 0.46094 0.46665 Eigenvalues --- 0.46937 0.47902 0.48455 0.49555 0.50013 Eigenvalues --- 0.51505 0.51616 0.51821 0.53050 0.53971 Eigenvalues --- 0.54652 0.56683 0.57445 0.59112 0.60840 Eigenvalues --- 0.65069 0.68274 1.32933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.98801190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.39651714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 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0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 0.00003 0.00003 -0.10100 D76 3.01427 0.00000 0.00000 0.00004 0.00004 3.01430 D77 1.23578 0.00000 0.00000 0.00003 0.00003 1.23581 D78 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0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.880008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714886 5.283699 7.309078 2 9 0 -1.130374 7.886400 3.769032 3 9 0 3.826303 9.716496 3.933266 4 8 0 3.137633 5.680840 4.877185 5 1 0 3.380791 5.430044 3.959988 6 7 0 5.335914 7.391603 0.973693 7 7 0 4.510208 5.992793 2.527512 8 7 0 5.002889 7.110364 3.114356 9 7 0 2.012603 7.549066 8.470226 10 7 0 -0.431937 9.366625 15.445725 11 6 0 4.730181 6.212088 1.245435 12 6 0 5.485288 7.930053 2.170469 13 6 0 4.930822 7.266182 4.557747 14 6 0 3.525336 6.992656 5.056344 15 6 0 2.377754 8.046686 4.914729 16 6 0 1.040013 7.523760 4.556962 17 6 0 0.084644 8.353416 4.104040 18 6 0 0.277592 9.784844 4.203610 19 6 0 1.553480 10.216516 4.185691 20 6 0 2.587066 9.398812 4.376392 21 6 0 3.030391 7.621031 6.288101 22 6 0 2.280784 6.932576 7.358761 23 6 0 1.075226 5.487401 8.887498 24 6 0 1.326209 6.745605 9.353971 25 6 0 0.940866 7.293127 10.667798 26 6 0 0.253479 6.519181 11.609388 27 6 0 -0.101765 7.047201 12.837634 28 6 0 0.228654 8.370383 13.146640 29 6 0 0.915340 9.153522 12.215120 30 6 0 1.265534 8.614989 10.988882 31 6 0 -0.136963 8.921842 14.418722 32 1 0 4.443741 5.496641 0.488009 33 1 0 5.924477 8.890435 2.396100 34 1 0 0.834939 6.468778 4.676377 35 1 0 -0.580508 10.403813 4.459223 36 1 0 3.635234 8.426672 6.690391 37 1 0 0.561199 4.674011 9.376910 38 1 0 -0.009725 5.491607 11.387404 39 1 0 -0.634065 6.439699 13.560192 40 1 0 1.171214 10.179077 12.454975 41 1 0 1.797297 9.215192 10.261642 42 1 0 5.269851 8.266207 4.808479 43 1 0 5.592499 6.534067 5.027302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234643 0.000000 3 F 5.958513 5.286291 0.000000 4 O 2.845352 4.930353 4.201401 0.000000 5 H 3.743402 5.140113 4.309625 0.981466 0.000000 6 N 7.595538 7.061985 4.055012 4.795457 4.072859 7 N 5.583906 6.078099 4.038543 2.739022 1.908993 8 N 5.634125 6.216732 2.974372 2.937735 2.483903 9 N 2.562965 5.665098 5.345210 4.203083 5.167634 10 N 9.353297 11.790846 12.279729 11.748229 12.726183 11 C 6.835325 6.596815 4.508026 4.001005 3.130694 12 C 6.901044 6.806196 3.008498 4.230456 3.725766 13 C 4.673574 6.143683 2.759343 2.414721 2.476150 14 C 3.357540 4.912392 2.961620 1.379591 1.914327 15 C 3.715696 3.693951 2.418643 2.485166 2.960478 16 C 3.612128 2.337290 3.600070 2.810499 3.196758 17 C 4.727909 1.344100 3.985870 4.130515 4.408111 18 C 5.654206 2.403189 3.559650 5.047414 5.352895 19 C 5.840743 3.578564 2.340826 4.853871 5.128384 20 C 5.127914 4.059019 1.353881 3.791732 4.068724 21 C 2.869855 4.871150 3.251107 2.401359 3.216102 22 C 1.743991 5.043009 4.676842 2.908478 3.875471 23 C 1.715246 6.067830 7.070932 4.513706 5.440521 24 C 2.543586 6.207073 6.667887 4.945360 5.920056 25 C 3.989726 7.227378 7.717020 6.399723 7.376926 26 C 4.706888 8.078089 9.050456 7.371819 8.335444 27 C 6.080715 9.165251 10.091711 8.702263 9.672434 28 C 6.768577 9.487925 9.982052 9.169497 10.147716 29 C 6.299528 8.782195 8.796577 8.416851 9.385624 30 C 4.984011 7.641823 7.586342 7.033265 8.001471 31 C 8.198322 10.745925 11.237605 10.595659 11.573779 32 H 7.349760 6.895421 5.482536 4.583090 3.631657 33 H 7.407196 7.256993 2.729027 4.921766 4.570601 34 H 3.018250 2.587544 4.477515 2.442042 2.841398 35 H 6.293336 2.667599 4.490993 6.025424 6.378049 36 H 3.734808 5.615804 3.049900 3.327899 4.061972 37 H 2.445127 6.680506 8.106838 5.281973 6.153432 38 H 4.432861 8.064148 9.387703 7.233576 8.164919 39 H 6.777193 9.909899 11.104504 9.497167 10.454779 40 H 7.123241 9.273579 8.937730 9.029055 9.979998 41 H 4.917425 7.245063 6.664572 6.578793 7.519684 42 H 5.271254 6.495198 2.225572 3.351895 3.511739 43 H 4.669668 6.972021 3.800555 2.603248 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201659 6.631430 6.149766 0.000000 10 N 15.703775 14.236845 13.663481 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320801 2.198007 1.339970 7.203585 14.605126 13 C 3.609055 2.433165 1.453565 4.889122 12.317431 14 C 4.483903 2.892177 2.443018 3.775255 11.368157 15 C 4.971078 3.803240 3.318038 3.608673 10.979002 16 C 5.595717 4.301717 4.237498 4.032395 11.141273 17 C 6.188699 5.257717 5.168538 4.840206 11.398565 18 C 6.461161 5.924862 5.537847 5.119861 11.272244 19 C 5.709981 5.415869 4.763860 5.067872 11.465276 20 C 4.812838 4.326406 3.558922 4.528913 11.473690 21 C 5.797500 4.356953 3.771496 2.408889 9.944692 22 C 7.093209 5.403192 5.045437 1.298976 8.870313 23 C 9.187369 7.245960 7.168662 2.302879 7.767256 24 C 9.312578 7.570014 7.251470 1.377567 6.860779 25 C 10.644333 8.983058 8.578341 2.458343 5.386331 26 C 11.819911 10.043769 9.750486 3.742929 4.826512 27 C 13.055269 11.343750 10.981968 4.878183 3.505836 28 C 13.237173 11.694037 11.181578 5.072069 2.591268 29 C 12.207191 10.805694 10.183637 4.219300 3.506762 30 C 10.879737 9.433907 8.845331 2.835124 4.828024 31 C 14.596672 13.098717 12.549431 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592943 16.201305 33 H 2.148521 3.227035 2.129288 7.348268 14.523205 34 H 5.900869 4.283898 4.497038 4.116699 11.224142 35 H 7.498426 7.007424 6.620408 5.564347 11.036351 36 H 6.053454 4.900908 4.048601 2.563384 9.699551 37 H 10.039784 8.015492 8.055061 3.345832 7.735467 38 H 11.858803 9.958848 9.807650 4.102788 5.627077 39 H 13.963049 12.181268 11.888673 5.843227 3.487547 40 H 12.527353 11.279555 10.552056 4.848001 3.489235 41 H 10.105112 8.806844 8.111092 2.455912 5.645099 42 H 3.933812 3.308818 2.068162 4.953014 12.119089 43 H 4.151259 2.777279 2.083056 5.069478 12.363687 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728993 4.147449 2.693469 1.564602 0.000000 16 C 5.128745 5.061708 3.899325 2.590036 1.480202 17 C 5.859856 5.751946 4.987320 3.820591 2.451459 18 C 6.429692 5.890163 5.302982 4.367072 2.817368 19 C 5.896777 4.974751 4.499926 3.878083 2.432918 20 C 4.954901 3.927218 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579008 22 C 6.625058 6.179172 3.870357 2.617946 2.687738 23 C 8.502057 8.398432 6.064356 4.790258 4.901980 24 C 8.810222 8.384721 6.022291 4.833921 4.743988 25 C 10.213152 9.657228 7.297479 6.185321 5.977483 26 C 11.293657 10.883730 8.494774 7.339729 7.187787 27 C 12.586667 12.074063 9.691821 8.585296 8.361782 28 C 12.905838 12.177948 9.853868 8.844158 8.513975 29 C 11.980777 11.102987 8.849943 7.920196 7.527247 30 C 10.616613 9.799993 7.524168 6.552380 6.201237 31 C 14.302704 13.513440 11.209927 10.236617 9.869933 32 H 1.080558 3.136397 4.464448 4.893997 5.510615 33 H 3.150224 1.079875 2.880671 4.053929 4.431101 34 H 5.197130 5.480934 4.174468 2.767139 2.219658 35 H 7.490154 6.939148 6.342648 5.371267 3.809836 36 H 5.979199 4.909075 2.751990 2.176830 2.208760 37 H 9.266443 9.315645 7.002662 5.729705 5.880975 38 H 11.218080 11.004230 8.614077 7.404872 7.356901 39 H 13.434291 13.015123 10.615793 9.482712 9.295025 40 H 12.411971 11.377188 9.218775 8.392551 7.928313 41 H 9.945472 8.984427 6.793528 5.917847 5.503800 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892272 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639679 3.739510 4.074935 3.652114 2.647956 22 C 3.120751 4.175527 4.701403 4.624025 3.882094 23 C 4.785555 5.663635 6.406484 6.685823 6.159129 24 C 4.868134 5.629237 6.071473 6.229766 5.779754 25 C 6.115991 6.703749 6.959477 7.137171 6.835619 26 C 7.166905 7.728078 8.093867 8.394735 8.127370 27 C 8.372592 8.832701 9.065592 9.361651 9.184362 28 C 8.669351 9.043763 9.054329 9.244565 9.139859 29 C 7.830648 8.192670 8.061611 8.124586 8.018759 30 C 6.527728 6.990277 6.955897 6.995085 6.788656 31 C 10.029667 10.332710 10.259880 10.452210 10.416153 32 H 5.678992 6.343388 7.039260 6.656102 5.813235 33 H 5.513176 6.108117 5.996197 4.905787 3.913862 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478784 4.393321 4.393458 3.716283 2.719982 37 H 5.619807 6.447347 7.277642 7.658507 7.171685 38 H 7.203230 7.825998 8.373848 8.754030 8.435868 39 H 9.221490 9.674589 9.978314 10.340743 10.172228 40 H 8.333459 8.616948 8.308971 8.278199 8.238747 41 H 5.998149 6.449178 6.271663 6.162732 5.940843 42 H 4.301862 5.233566 5.253074 4.242993 2.943948 43 H 4.682503 5.873577 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727441 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446531 6.306986 5.212347 4.269528 2.795064 29 C 6.477000 5.511920 4.953693 3.762054 2.419902 30 C 5.118596 4.127836 3.772776 2.484192 1.398507 31 C 8.822202 7.723065 6.622630 5.703384 4.228931 32 H 6.336533 7.344897 9.049773 9.480728 10.914468 33 H 5.013460 6.460473 8.788294 8.611407 9.788195 34 H 2.957254 3.082330 4.330632 4.711461 6.048794 35 H 4.911951 5.351990 6.820716 6.401297 7.108963 36 H 1.084771 2.124518 4.474397 3.905412 4.936023 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402160 40 H 6.930402 6.143478 5.894737 4.629144 3.402318 41 H 4.455435 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149341 6.477270 6.206935 7.349736 43 H 3.055405 4.069639 6.033438 6.079970 7.350446 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928494 13.250626 13.647941 12.780748 11.405851 33 H 11.075547 12.195849 12.177314 11.026052 9.778421 34 H 6.957535 8.235175 8.702243 8.002934 6.681269 35 H 8.179900 9.038462 8.958839 7.997169 7.017422 36 H 6.266684 7.325073 7.300076 6.200707 4.912023 37 H 2.912610 4.248312 5.290048 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629511 9.736918 9.744201 8.637559 7.372489 43 H 8.475212 9.679319 9.902855 8.966721 7.654626 31 32 33 34 35 31 C 0.000000 32 H 15.059204 0.000000 33 H 13.464230 4.165480 0.000000 34 H 10.093335 5.613460 6.080089 0.000000 35 H 10.078918 8.068083 6.990109 4.187499 0.000000 36 H 8.614045 6.907119 4.888419 3.966264 5.163301 37 H 6.629582 9.734650 9.760875 5.038962 7.636607 38 H 4.579475 11.774132 11.296474 6.834194 8.512065 39 H 2.673054 14.055442 13.177919 9.004499 9.926969 40 H 2.673625 13.260577 11.199780 8.624731 8.188472 41 H 4.594424 10.786806 8.888522 6.297945 6.382385 42 H 11.046279 5.198020 2.576387 4.787134 6.238433 43 H 11.257307 4.795944 3.547662 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630405 2.244215 0.000000 39 H 8.328815 4.695334 2.451466 0.000000 40 H 6.509436 6.336588 4.950424 4.296916 0.000000 41 H 4.093118 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479695 8.880010 10.713769 8.884076 43 H 3.190407 6.906003 8.539469 10.563580 9.381054 41 42 43 41 H 0.000000 42 H 6.534232 0.000000 43 H 6.999307 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196623 0.0637311 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0152006347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000027 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 319. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001099 0.000000132 -0.000000421 2 9 0.000000589 0.000001996 -0.000000456 3 9 0.000001502 -0.000000176 0.000000549 4 8 -0.000000417 -0.000000104 -0.000000164 5 1 -0.000000570 -0.000000014 -0.000000192 6 7 0.000000816 -0.000000348 0.000000624 7 7 -0.000000101 -0.000000462 -0.000000016 8 7 0.000000395 -0.000000552 0.000000382 9 7 -0.000000191 -0.000000174 0.000000013 10 7 -0.000000456 -0.000000306 -0.000000044 11 6 0.000000243 -0.000000159 0.000000137 12 6 0.000000876 -0.000000548 0.000000273 13 6 0.000000195 -0.000000782 0.000000393 14 6 -0.000000216 -0.000000327 0.000000219 15 6 0.000000412 0.000000189 0.000000064 16 6 0.000000368 0.000000930 -0.000000154 17 6 0.000000818 0.000001154 -0.000000157 18 6 0.000001342 0.000001376 0.000000047 19 6 0.000001477 0.000000929 0.000000301 20 6 0.000001121 -0.000000005 0.000000558 21 6 0.000000248 -0.000000182 0.000000027 22 6 -0.000000431 -0.000000180 -0.000000172 23 6 -0.000001223 0.000000166 -0.000000577 24 6 -0.000000780 -0.000000101 -0.000000210 25 6 -0.000000703 -0.000000103 -0.000000247 26 6 -0.000001181 0.000000065 -0.000000502 27 6 -0.000001115 0.000000046 -0.000000389 28 6 -0.000000582 -0.000000190 -0.000000100 29 6 -0.000000104 -0.000000365 0.000000127 30 6 -0.000000152 -0.000000317 0.000000044 31 6 -0.000000505 -0.000000301 -0.000000225 32 1 0.000000056 0.000000078 0.000000021 33 1 0.000001220 -0.000000926 0.000000799 34 1 -0.000000151 0.000001057 -0.000000409 35 1 0.000001573 0.000001594 0.000000059 36 1 0.000000395 -0.000000604 0.000000406 37 1 -0.000001625 0.000000314 -0.000000715 38 1 -0.000001581 0.000000197 -0.000000677 39 1 -0.000001487 0.000000110 -0.000000614 40 1 0.000000345 -0.000000515 0.000000305 41 1 0.000000238 -0.000000406 0.000000213 42 1 0.000000604 -0.000000983 0.000000571 43 1 -0.000000162 -0.000001202 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000063 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 125 163 DE= -4.55D-13 DEPred=-1.88D-11 R= 2.42D-02 Trust test= 2.42D-02 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00309 0.00385 0.00642 0.00873 Eigenvalues --- 0.01231 0.01395 0.01571 0.01687 0.01828 Eigenvalues --- 0.01886 0.01971 0.02008 0.02040 0.02121 Eigenvalues --- 0.02133 0.02151 0.02175 0.02185 0.02213 Eigenvalues --- 0.02227 0.02237 0.02263 0.02353 0.02449 Eigenvalues --- 0.02479 0.02558 0.02596 0.02632 0.02847 Eigenvalues --- 0.03161 0.03835 0.04599 0.05399 0.05689 Eigenvalues --- 0.05763 0.05949 0.06645 0.06826 0.07598 Eigenvalues --- 0.08077 0.08513 0.09236 0.10311 0.12467 Eigenvalues --- 0.13114 0.14681 0.15570 0.15825 0.15892 Eigenvalues --- 0.15965 0.16001 0.16002 0.16020 0.16093 Eigenvalues --- 0.16499 0.17517 0.19486 0.20484 0.21267 Eigenvalues --- 0.22016 0.22525 0.22882 0.22945 0.23989 Eigenvalues --- 0.24104 0.24307 0.24390 0.24711 0.24996 Eigenvalues --- 0.25417 0.25856 0.26240 0.27323 0.28755 Eigenvalues --- 0.29214 0.29865 0.30823 0.31906 0.32454 Eigenvalues --- 0.33200 0.34303 0.34409 0.34971 0.35159 Eigenvalues --- 0.35294 0.35331 0.35394 0.35434 0.35474 Eigenvalues --- 0.35543 0.35637 0.35782 0.35813 0.35986 Eigenvalues --- 0.36041 0.36264 0.36959 0.40869 0.42576 Eigenvalues --- 0.42766 0.43755 0.45031 0.46094 0.46656 Eigenvalues --- 0.46934 0.47902 0.48456 0.49548 0.50055 Eigenvalues --- 0.51507 0.51616 0.51819 0.53056 0.53971 Eigenvalues --- 0.54676 0.56684 0.57446 0.59105 0.60839 Eigenvalues --- 0.65073 0.68274 1.32938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.03480828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.42882799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 0.00000 0.00000 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-0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.460982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714811 5.283726 7.309056 2 9 0 -1.130369 7.886358 3.768933 3 9 0 3.826286 9.716504 3.933270 4 8 0 3.137630 5.680846 4.877196 5 1 0 3.380799 5.430046 3.960003 6 7 0 5.335958 7.391603 0.973724 7 7 0 4.510238 5.992795 2.527539 8 7 0 5.002901 7.110375 3.114383 9 7 0 2.012576 7.549076 8.470225 10 7 0 -0.431827 9.366591 15.445783 11 6 0 4.730230 6.212084 1.245464 12 6 0 5.485309 7.930061 2.170499 13 6 0 4.930811 7.266200 4.557773 14 6 0 3.525320 6.992666 5.056350 15 6 0 2.377731 8.046686 4.914709 16 6 0 1.040003 7.523745 4.556918 17 6 0 0.084637 8.353388 4.103966 18 6 0 0.277568 9.784819 4.203529 19 6 0 1.553452 10.216504 4.185637 20 6 0 2.587041 9.398810 4.376368 21 6 0 3.030351 7.621047 6.288094 22 6 0 2.280739 6.932593 7.358751 23 6 0 1.075164 5.487425 8.887481 24 6 0 1.326174 6.745619 9.353967 25 6 0 0.940857 7.293132 10.667805 26 6 0 0.253461 6.519189 11.609392 27 6 0 -0.101752 7.047200 12.837650 28 6 0 0.228705 8.370369 13.146672 29 6 0 0.915398 9.153505 12.215155 30 6 0 1.265563 8.614981 10.988904 31 6 0 -0.136879 8.921817 14.418768 32 1 0 4.443809 5.496630 0.488038 33 1 0 5.924486 8.890448 2.396131 34 1 0 0.834936 6.468763 4.676336 35 1 0 -0.580545 10.403781 4.459115 36 1 0 3.635181 8.426695 6.690388 37 1 0 0.561127 4.674039 9.376890 38 1 0 -0.009771 5.491626 11.387396 39 1 0 -0.634058 6.439701 13.560207 40 1 0 1.171302 10.179049 12.455022 41 1 0 1.797332 9.215181 10.261666 42 1 0 5.269829 8.266229 4.808504 43 1 0 5.592486 6.534093 5.027341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845358 4.930350 4.201402 0.000000 5 H 3.743405 5.140099 4.309628 0.981466 0.000000 6 N 7.595543 7.061966 4.055020 4.795459 4.072863 7 N 5.583914 6.078083 4.038549 2.739024 1.908998 8 N 5.634133 6.216719 2.974375 2.937737 2.483906 9 N 2.562965 5.665157 5.345208 4.203081 5.167633 10 N 9.353297 11.791008 12.279736 11.748224 12.726180 11 C 6.835330 6.596796 4.508034 4.001008 3.130697 12 C 6.901051 6.806181 3.008504 4.230457 3.725769 13 C 4.673587 6.143677 2.759342 2.414721 2.476152 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960475 16 C 3.612106 2.337290 3.600070 2.810497 3.196750 17 C 4.727885 1.344100 3.985871 4.130512 4.408099 18 C 5.654185 2.403188 3.559650 5.047413 5.352886 19 C 5.840726 3.578564 2.340826 4.853872 5.128381 20 C 5.127900 4.059018 1.353881 3.791732 4.068722 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908479 3.875470 23 C 1.715246 6.067849 7.070926 4.513709 5.440523 24 C 2.543586 6.207132 6.667884 4.945360 5.920056 25 C 3.989726 7.227470 7.717020 6.399721 7.376925 26 C 4.706889 8.078176 9.050456 7.371819 8.335444 27 C 6.080715 9.165362 10.091712 8.702261 9.672434 28 C 6.768577 9.488063 9.982057 9.169494 10.147714 29 C 6.299528 8.782339 8.796582 8.416847 9.385621 30 C 4.984011 7.641947 7.586346 7.033261 8.001468 31 C 8.198321 10.746077 11.237610 10.595655 11.573777 32 H 7.349765 6.895400 5.482545 4.583094 3.631661 33 H 7.407201 7.256980 2.729030 4.921767 4.570603 34 H 3.018230 2.587543 4.477516 2.442040 2.841388 35 H 6.293313 2.667598 4.490994 6.025424 6.378040 36 H 3.734813 5.615811 3.049890 3.327898 4.061972 37 H 2.445127 6.680519 8.106832 5.281977 6.153436 38 H 4.432862 8.064208 9.387701 7.233577 8.164921 39 H 6.777193 9.910004 11.104505 9.497166 10.454779 40 H 7.123241 9.273740 8.937737 9.029049 9.979993 41 H 4.917424 7.245191 6.664577 6.578787 7.519680 42 H 5.271265 6.495194 2.225567 3.351894 3.511740 43 H 4.669690 6.972016 3.800552 2.603246 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703770 14.236837 13.663462 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889110 12.317398 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971077 3.803240 3.318037 3.608690 10.979038 16 C 5.595710 4.301711 4.237492 4.032432 11.141353 17 C 6.188685 5.257705 5.168528 4.840257 11.398690 18 C 6.461148 5.924853 5.537839 5.119912 11.272375 19 C 5.709974 5.415865 4.763856 5.067905 11.465364 20 C 4.812838 4.326406 3.558921 4.528928 11.473733 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187373 7.245965 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458343 5.386331 26 C 11.819912 10.043769 9.750480 3.742929 4.826511 27 C 13.055269 11.343748 10.981958 4.878183 3.505835 28 C 13.237171 11.694032 11.181563 5.072068 2.591268 29 C 12.207187 10.805687 10.183620 4.219299 3.506762 30 C 10.879734 9.433901 8.845316 2.835124 4.828024 31 C 14.596668 13.098710 12.549414 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348261 14.523183 34 H 5.900862 4.283891 4.497032 4.116736 11.224219 35 H 7.498411 7.007414 6.620400 5.564406 11.036519 36 H 6.053454 4.900908 4.048601 2.563373 9.699531 37 H 10.039789 8.015498 8.055066 3.345831 7.735468 38 H 11.858806 9.958851 9.807648 4.102789 5.627077 39 H 13.963050 12.181267 11.888664 5.843227 3.487547 40 H 12.527347 11.279545 10.552035 4.848000 3.489235 41 H 10.105107 8.806836 8.111075 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119051 43 H 4.151258 2.777279 2.083056 5.069458 12.363629 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728993 4.147449 2.693470 1.564603 0.000000 16 C 5.128738 5.061702 3.899322 2.590035 1.480202 17 C 5.859842 5.751935 4.987316 3.820589 2.451459 18 C 6.429679 5.890152 5.302980 4.367072 2.817369 19 C 5.896771 4.974746 4.499925 3.878084 2.432919 20 C 4.954900 3.927217 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687741 23 C 8.502063 8.398434 6.064357 4.790259 4.901981 24 C 8.810225 8.384719 6.022283 4.833920 4.744002 25 C 10.213154 9.657222 7.297462 6.185318 5.977505 26 C 11.293661 10.883726 8.494760 7.339727 7.187805 27 C 12.586670 12.074055 9.691802 8.585293 8.361806 28 C 12.905839 12.177936 9.853841 8.844153 8.514006 29 C 11.980777 11.102973 8.849913 7.920189 7.527282 30 C 10.616612 9.799982 7.524142 6.552374 6.201268 31 C 14.302704 13.513426 11.209897 10.236611 9.869967 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053929 4.431100 34 H 5.197122 5.480928 4.174465 2.767138 2.219657 35 H 7.490140 6.939137 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266450 9.315649 7.002666 5.729707 5.880974 38 H 11.218086 11.004229 8.614071 7.404872 7.356913 39 H 13.434295 13.015117 10.615775 9.482709 9.295047 40 H 12.411969 11.377171 9.218739 8.392543 7.928352 41 H 9.945471 8.984414 6.793498 5.917840 5.503835 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074940 3.652117 2.647955 22 C 3.120762 4.175542 4.701416 4.624032 3.882095 23 C 4.785563 5.663648 6.406494 6.685828 6.159128 24 C 4.868167 5.629284 6.071517 6.229794 5.779767 25 C 6.116041 6.703823 6.959549 7.137218 6.835641 26 C 7.166950 7.728144 8.093932 8.394775 8.127389 27 C 8.372647 8.832786 9.065677 9.361705 9.184388 28 C 8.669421 9.043870 9.054439 9.244638 9.139895 29 C 7.830724 8.192785 8.061733 8.124668 8.018800 30 C 6.527796 6.990378 6.956003 6.995156 6.788692 31 C 10.029743 10.332828 10.260003 10.452292 10.416193 32 H 5.678985 6.343373 7.039247 6.656096 5.813236 33 H 5.513171 6.108107 5.996188 4.905782 3.913861 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619811 6.447355 7.277647 7.658508 7.171682 38 H 7.203260 7.826042 8.373889 8.754054 8.435878 39 H 9.221542 9.674668 9.978392 10.340793 10.172252 40 H 8.333542 8.617077 8.309111 8.278295 8.238795 41 H 5.998221 6.449286 6.271778 6.162812 5.940884 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049779 9.480734 10.914475 33 H 5.013459 6.460471 8.788294 8.611402 9.788185 34 H 2.957258 3.082343 4.330645 4.711496 6.048844 35 H 4.911959 5.352007 6.820730 6.401351 7.109053 36 H 1.084771 2.124516 4.474396 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149339 6.477270 6.206924 7.349717 43 H 3.055406 4.069637 6.033440 6.079955 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928502 13.250635 13.647949 12.780755 11.405856 33 H 11.075539 12.195837 12.177296 11.026032 9.778405 34 H 6.957581 8.235231 8.702311 8.003006 6.681333 35 H 8.179981 9.038569 8.958979 7.997324 7.017554 36 H 6.266675 7.325061 7.300059 6.200687 4.912005 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629495 9.736895 9.744170 8.637524 7.372458 43 H 8.475187 9.679285 9.902808 8.966668 7.654580 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093409 5.613452 6.080083 0.000000 35 H 10.079075 8.068068 6.990101 4.187498 0.000000 36 H 8.614026 6.907120 4.888417 3.966268 5.163312 37 H 6.629583 9.734658 9.760877 5.038970 7.636614 38 H 4.579474 11.774141 11.296470 6.834227 8.512116 39 H 2.673054 14.055452 13.177908 9.004552 9.927067 40 H 2.673625 13.260583 11.199756 8.624809 8.188651 41 H 4.594424 10.786810 8.888504 6.298011 6.382529 42 H 11.046243 5.198020 2.576386 4.787132 6.238436 43 H 11.257254 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630399 2.244216 0.000000 39 H 8.328803 4.695334 2.451466 0.000000 40 H 6.509413 6.336588 4.950424 4.296916 0.000000 41 H 4.093095 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880001 10.713748 8.884034 43 H 3.190410 6.906009 8.539457 10.563549 9.380993 41 42 43 41 H 0.000000 42 H 6.534197 0.000000 43 H 6.999257 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137509128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000033 0.000013 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3208 1140. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2469 2412. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001028 0.000000172 -0.000000474 2 9 0.000000536 0.000001930 -0.000000448 3 9 0.000001219 -0.000000262 0.000000673 4 8 -0.000000608 -0.000000073 -0.000000195 5 1 -0.000000467 -0.000000048 -0.000000162 6 7 0.000000711 -0.000000492 0.000000382 7 7 -0.000000042 -0.000000272 0.000000112 8 7 0.000000328 -0.000000606 0.000000425 9 7 -0.000000298 -0.000000204 -0.000000140 10 7 -0.000000485 -0.000000318 -0.000000144 11 6 0.000000315 -0.000000048 0.000000065 12 6 0.000000827 -0.000000732 0.000000552 13 6 0.000000179 -0.000000843 0.000000419 14 6 0.000000156 -0.000000226 0.000000043 15 6 0.000000509 0.000000311 0.000000133 16 6 0.000000305 0.000000871 -0.000000181 17 6 0.000000776 0.000001535 -0.000000154 18 6 0.000001358 0.000001215 0.000000103 19 6 0.000001640 0.000000596 0.000000392 20 6 0.000001250 0.000000376 0.000000222 21 6 -0.000000007 -0.000000344 0.000000204 22 6 -0.000000255 -0.000000086 -0.000000066 23 6 -0.000001205 0.000000103 -0.000000475 24 6 -0.000000691 -0.000000021 -0.000000271 25 6 -0.000000673 -0.000000091 -0.000000198 26 6 -0.000001160 0.000000039 -0.000000442 27 6 -0.000001126 -0.000000089 -0.000000473 28 6 -0.000000556 -0.000000236 -0.000000233 29 6 -0.000000054 -0.000000316 0.000000026 30 6 -0.000000144 -0.000000288 0.000000043 31 6 -0.000000570 -0.000000183 0.000000068 32 1 0.000000016 0.000000102 -0.000000013 33 1 0.000001241 -0.000000852 0.000000773 34 1 -0.000000171 0.000000898 -0.000000368 35 1 0.000001600 0.000001639 0.000000075 36 1 0.000000385 -0.000000633 0.000000310 37 1 -0.000001658 0.000000258 -0.000000735 38 1 -0.000001594 0.000000203 -0.000000677 39 1 -0.000001496 0.000000105 -0.000000599 40 1 0.000000303 -0.000000493 0.000000291 41 1 0.000000211 -0.000000404 0.000000231 42 1 0.000000615 -0.000001012 0.000000565 43 1 -0.000000192 -0.000001180 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000040 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -3.37D-11 DEPred=-2.46D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00309 0.00385 0.00642 0.00873 Eigenvalues --- 0.01231 0.01395 0.01571 0.01687 0.01828 Eigenvalues --- 0.01886 0.01971 0.02008 0.02040 0.02121 Eigenvalues --- 0.02133 0.02151 0.02175 0.02185 0.02213 Eigenvalues --- 0.02227 0.02237 0.02263 0.02353 0.02449 Eigenvalues --- 0.02479 0.02558 0.02596 0.02632 0.02847 Eigenvalues --- 0.03161 0.03835 0.04599 0.05399 0.05689 Eigenvalues --- 0.05763 0.05949 0.06645 0.06826 0.07598 Eigenvalues --- 0.08077 0.08513 0.09236 0.10311 0.12467 Eigenvalues --- 0.13114 0.14681 0.15570 0.15825 0.15892 Eigenvalues --- 0.15965 0.16001 0.16002 0.16020 0.16093 Eigenvalues --- 0.16499 0.17517 0.19486 0.20484 0.21267 Eigenvalues --- 0.22016 0.22525 0.22882 0.22945 0.23989 Eigenvalues --- 0.24104 0.24307 0.24390 0.24711 0.24996 Eigenvalues --- 0.25417 0.25856 0.26240 0.27323 0.28755 Eigenvalues --- 0.29214 0.29865 0.30823 0.31906 0.32454 Eigenvalues --- 0.33200 0.34303 0.34409 0.34971 0.35159 Eigenvalues --- 0.35294 0.35331 0.35394 0.35434 0.35474 Eigenvalues --- 0.35543 0.35637 0.35782 0.35813 0.35986 Eigenvalues --- 0.36041 0.36264 0.36959 0.40869 0.42576 Eigenvalues --- 0.42766 0.43755 0.45031 0.46094 0.46656 Eigenvalues --- 0.46934 0.47902 0.48456 0.49548 0.50055 Eigenvalues --- 0.51507 0.51616 0.51819 0.53056 0.53971 Eigenvalues --- 0.54676 0.56684 0.57446 0.59105 0.60839 Eigenvalues --- 0.65073 0.68274 1.32938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.17027354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.42882813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 -1.93210 D79 -2.69641 0.00000 0.00000 0.00002 0.00002 -2.69639 D80 0.41889 0.00000 0.00000 0.00002 0.00002 0.41890 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13142 -0.00000 0.00000 -0.00001 -0.00001 -3.13143 D86 0.01019 -0.00000 0.00000 -0.00001 -0.00001 0.01018 D87 0.01013 -0.00000 0.00000 -0.00001 -0.00001 0.01013 D88 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13144 D89 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D91 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.944364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714853 5.283712 7.309068 2 9 0 -1.130371 7.886375 3.768981 3 9 0 3.826294 9.716501 3.933270 4 8 0 3.137633 5.680844 4.877192 5 1 0 3.380798 5.430045 3.959997 6 7 0 5.335931 7.391604 0.973708 7 7 0 4.510226 5.992793 2.527527 8 7 0 5.002895 7.110371 3.114370 9 7 0 2.012589 7.549072 8.470226 10 7 0 -0.431883 9.366608 15.445754 11 6 0 4.730205 6.212085 1.245451 12 6 0 5.485294 7.930059 2.170483 13 6 0 4.930816 7.266193 4.557760 14 6 0 3.525329 6.992662 5.056348 15 6 0 2.377742 8.046686 4.914719 16 6 0 1.040008 7.523751 4.556940 17 6 0 0.084640 8.353399 4.104001 18 6 0 0.277578 9.784829 4.203566 19 6 0 1.553464 10.216509 4.185662 20 6 0 2.587052 9.398811 4.376379 21 6 0 3.030371 7.621040 6.288098 22 6 0 2.280763 6.932585 7.358756 23 6 0 1.075199 5.487412 8.887491 24 6 0 1.326193 6.745612 9.353969 25 6 0 0.940862 7.293130 10.667802 26 6 0 0.253462 6.519188 11.609386 27 6 0 -0.101767 7.047203 12.837638 28 6 0 0.228679 8.370375 13.146656 29 6 0 0.915377 9.153510 12.215142 30 6 0 1.265557 8.614982 10.988898 31 6 0 -0.136921 8.921829 14.418746 32 1 0 4.443776 5.496633 0.488025 33 1 0 5.924473 8.890445 2.396113 34 1 0 0.834938 6.468769 4.676358 35 1 0 -0.580529 10.403794 4.459164 36 1 0 3.635207 8.426685 6.690389 37 1 0 0.561169 4.674023 9.376902 38 1 0 -0.009764 5.491623 11.387392 39 1 0 -0.634077 6.439705 13.560193 40 1 0 1.171273 10.179058 12.455006 41 1 0 1.797330 9.215182 10.261661 42 1 0 5.269840 8.266220 4.808491 43 1 0 5.592493 6.534082 5.027322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234632 0.000000 3 F 5.958508 5.286292 0.000000 4 O 2.845354 4.930351 4.201401 0.000000 5 H 3.743403 5.140106 4.309628 0.981466 0.000000 6 N 7.595539 7.061970 4.055016 4.795457 4.072859 7 N 5.583909 6.078092 4.038549 2.739023 1.908995 8 N 5.634128 6.216724 2.974375 2.937735 2.483904 9 N 2.562965 5.665128 5.345208 4.203081 5.167633 10 N 9.353297 11.790929 12.279731 11.748226 12.726181 11 C 6.835326 6.596803 4.508033 4.001006 3.130695 12 C 6.901046 6.806183 3.008500 4.230455 3.725766 13 C 4.673580 6.143679 2.759342 2.414721 2.476150 14 C 3.357541 4.912391 2.961619 1.379591 1.914327 15 C 3.715690 3.693951 2.418642 2.485166 2.960477 16 C 3.612118 2.337290 3.600070 2.810498 3.196755 17 C 4.727899 1.344100 3.985871 4.130513 4.408105 18 C 5.654198 2.403188 3.559650 5.047413 5.352891 19 C 5.840736 3.578564 2.340825 4.853871 5.128383 20 C 5.127907 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871153 3.251102 2.401358 3.216102 22 C 1.743991 5.043019 4.676838 2.908478 3.875470 23 C 1.715246 6.067842 7.070928 4.513707 5.440522 24 C 2.543586 6.207104 6.667884 4.945360 5.920056 25 C 3.989726 7.227426 7.717019 6.399722 7.376925 26 C 4.706889 8.078128 9.050454 7.371819 8.335444 27 C 6.080715 9.165303 10.091709 8.702262 9.672434 28 C 6.768577 9.487996 9.982053 9.169495 10.147714 29 C 6.299528 8.782275 8.796579 8.416848 9.385622 30 C 4.984011 7.641894 7.586343 7.033262 8.001469 31 C 8.198322 10.746004 11.237606 10.595657 11.573778 32 H 7.349761 6.895409 5.482543 4.583092 3.631659 33 H 7.407196 7.256980 2.729025 4.921765 4.570601 34 H 3.018240 2.587544 4.477516 2.442041 2.841394 35 H 6.293328 2.667598 4.490993 6.025424 6.378045 36 H 3.734810 5.615808 3.049893 3.327898 4.061972 37 H 2.445127 6.680516 8.106834 5.281974 6.153433 38 H 4.432861 8.064167 9.387699 7.233576 8.164919 39 H 6.777193 9.909944 11.104501 9.497166 10.454778 40 H 7.123241 9.273672 8.937734 9.029051 9.979995 41 H 4.917424 7.245140 6.664575 6.578789 7.519681 42 H 5.271259 6.495196 2.225568 3.351894 3.511739 43 H 4.669677 6.972018 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149763 0.000000 10 N 15.703772 14.236842 13.663472 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605118 13 C 3.609055 2.433165 1.453565 4.889116 12.317414 14 C 4.483903 2.892178 2.443018 3.775253 11.368153 15 C 4.971075 3.803242 3.318038 3.608681 10.979020 16 C 5.595710 4.301716 4.237495 4.032413 11.141313 17 C 6.188687 5.257712 5.168532 4.840232 11.398629 18 C 6.461149 5.924858 5.537842 5.119888 11.272313 19 C 5.709973 5.415868 4.763857 5.067889 11.465322 20 C 4.812836 4.326408 3.558922 4.528920 11.473712 21 C 5.797498 4.356954 3.771496 2.408888 9.944691 22 C 7.093208 5.403193 5.045436 1.298976 8.870313 23 C 9.187369 7.245962 7.168662 2.302879 7.767256 24 C 9.312577 7.570014 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578336 2.458343 5.386331 26 C 11.819910 10.043769 9.750483 3.742929 4.826512 27 C 13.055268 11.343750 10.981963 4.878183 3.505835 28 C 13.237171 11.694035 11.181571 5.072068 2.591268 29 C 12.207188 10.805690 10.183627 4.219300 3.506762 30 C 10.879735 9.433904 8.845323 2.835124 4.828024 31 C 14.596669 13.098714 12.549423 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592945 16.201309 33 H 2.148521 3.227035 2.129288 7.348263 14.523193 34 H 5.900863 4.283896 4.497035 4.116716 11.224179 35 H 7.498413 7.007420 6.620403 5.564379 11.036440 36 H 6.053453 4.900909 4.048601 2.563379 9.699541 37 H 10.039785 8.015494 8.055062 3.345832 7.735468 38 H 11.858803 9.958850 9.807650 4.102789 5.627077 39 H 13.963048 12.181268 11.888669 5.843227 3.487547 40 H 12.527349 11.279550 10.552045 4.848001 3.489235 41 H 10.105108 8.806840 8.111082 2.455911 5.645099 42 H 3.933812 3.308818 2.068162 4.953008 12.119071 43 H 4.151259 2.777278 2.083056 5.069468 12.363658 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728993 4.147447 2.693470 1.564603 0.000000 16 C 5.128741 5.061702 3.899324 2.590035 1.480202 17 C 5.859848 5.751936 4.987318 3.820590 2.451459 18 C 6.429684 5.890152 5.302981 4.367072 2.817369 19 C 5.896773 4.974744 4.499926 3.878084 2.432918 20 C 4.954901 3.927214 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579008 22 C 6.625058 6.179171 3.870356 2.617946 2.687739 23 C 8.502059 8.398432 6.064356 4.790258 4.901980 24 C 8.810223 8.384719 6.022287 4.833920 4.743995 25 C 10.213153 9.657224 7.297470 6.185319 5.977494 26 C 11.293658 10.883727 8.494769 7.339728 7.187794 27 C 12.586667 12.074058 9.691813 8.585295 8.361792 28 C 12.905838 12.177941 9.853855 8.844156 8.513990 29 C 11.980777 11.102979 8.849927 7.920192 7.527266 30 C 10.616612 9.799986 7.524153 6.552377 6.201254 31 C 14.302704 13.513432 11.209912 10.236614 9.869950 32 H 1.080558 3.136397 4.464448 4.893998 5.510616 33 H 3.150224 1.079875 2.880671 4.053927 4.431096 34 H 5.197126 5.480929 4.174466 2.767139 2.219657 35 H 7.490145 6.939137 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266445 9.315646 7.002663 5.729705 5.880975 38 H 11.218082 11.004229 8.614076 7.404872 7.356903 39 H 13.434292 13.015120 10.615786 9.482711 9.295033 40 H 12.411970 11.377178 9.218755 8.392547 7.928335 41 H 9.945471 8.984419 6.793510 5.917843 5.503821 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739513 4.074938 3.652116 2.647955 22 C 3.120756 4.175535 4.701411 4.624030 3.882094 23 C 4.785560 5.663643 6.406492 6.685828 6.159129 24 C 4.868150 5.629262 6.071498 6.229782 5.779761 25 C 6.116016 6.703787 6.959516 7.137196 6.835630 26 C 7.166924 7.728107 8.093897 8.394753 8.127377 27 C 8.372616 8.832741 9.065633 9.361676 9.184373 28 C 8.669386 9.043818 9.054387 9.244603 9.139878 29 C 7.830689 8.192734 8.061680 8.124633 8.018782 30 C 6.527766 6.990335 6.955959 6.995127 6.788677 31 C 10.029705 10.332771 10.259945 10.452254 10.416173 32 H 5.678989 6.343380 7.039252 6.656099 5.813236 33 H 5.513168 6.108105 5.996185 4.905777 3.913856 34 H 1.081342 2.107693 3.395650 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393324 4.393462 3.716286 2.719981 37 H 5.619810 6.447354 7.277648 7.658510 7.171684 38 H 7.203238 7.826012 8.373861 8.754037 8.435869 39 H 9.221511 9.674623 9.978348 10.340765 10.172237 40 H 8.333506 8.617022 8.309053 8.278256 8.238775 41 H 5.998193 6.449244 6.271735 6.162783 5.940869 42 H 4.301862 5.233565 5.253074 4.242993 2.943949 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727441 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476999 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344898 9.049775 9.480730 10.914471 33 H 5.013458 6.460470 8.788292 8.611403 9.788189 34 H 2.957255 3.082336 4.330638 4.711477 6.048817 35 H 4.911957 5.352001 6.820727 6.401328 7.109012 36 H 1.084771 2.124517 4.474397 3.905409 4.936017 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930401 6.143477 5.894737 4.629144 3.402318 41 H 4.455433 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149340 6.477270 6.206930 7.349727 43 H 3.055406 4.069638 6.033438 6.079963 7.350432 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928497 13.250629 13.647944 12.780751 11.405854 33 H 11.075542 12.195842 12.177304 11.026040 9.778411 34 H 6.957553 8.235199 8.702276 8.002972 6.681304 35 H 8.179938 9.038514 8.958913 7.997258 7.017500 36 H 6.266681 7.325068 7.300068 6.200697 4.912013 37 H 2.912611 4.248313 5.290048 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629505 9.736908 9.744186 8.637541 7.372472 43 H 8.475202 9.679305 9.902831 8.966692 7.654600 31 32 33 34 35 31 C 0.000000 32 H 15.059208 0.000000 33 H 13.464219 4.165480 0.000000 34 H 10.093371 5.613456 6.080082 0.000000 35 H 10.079002 8.068074 6.990097 4.187498 0.000000 36 H 8.614036 6.907120 4.888417 3.966266 5.163308 37 H 6.629583 9.734653 9.760874 5.038966 7.636615 38 H 4.579475 11.774135 11.296472 6.834202 8.512083 39 H 2.673054 14.055445 13.177913 9.004519 9.927013 40 H 2.673625 13.260581 11.199766 8.624774 8.188577 41 H 4.594424 10.786809 8.888510 6.297983 6.382475 42 H 11.046262 5.198020 2.576387 4.787133 6.238435 43 H 11.257281 4.795943 3.547664 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630404 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509423 6.336588 4.950424 4.296916 0.000000 41 H 4.093105 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479695 8.880009 10.713761 8.884053 43 H 3.190409 6.906004 8.539468 10.563568 9.381020 41 42 43 41 H 0.000000 42 H 6.534212 0.000000 43 H 6.999276 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196613 0.0637310 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0144980789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000023 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 3323 2641. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001154 0.000000138 -0.000000465 2 9 0.000000570 0.000001946 -0.000000481 3 9 0.000001442 -0.000000198 0.000000595 4 8 -0.000000503 -0.000000075 -0.000000195 5 1 -0.000000518 -0.000000042 -0.000000177 6 7 0.000000895 -0.000000382 0.000000478 7 7 -0.000000114 -0.000000314 0.000000056 8 7 0.000000357 -0.000000570 0.000000246 9 7 -0.000000094 -0.000000227 0.000000065 10 7 -0.000000425 -0.000000297 0.000000033 11 6 0.000000227 -0.000000241 0.000000194 12 6 0.000000833 -0.000000570 0.000000564 13 6 0.000000178 -0.000000795 0.000000344 14 6 -0.000000046 -0.000000317 0.000000146 15 6 0.000000436 0.000000203 0.000000120 16 6 0.000000303 0.000000901 -0.000000144 17 6 0.000000846 0.000001352 -0.000000174 18 6 0.000001348 0.000001294 0.000000050 19 6 0.000001443 0.000000788 0.000000306 20 6 0.000001193 0.000000171 0.000000489 21 6 0.000000145 -0.000000240 0.000000128 22 6 -0.000000413 -0.000000139 -0.000000135 23 6 -0.000001227 0.000000164 -0.000000552 24 6 -0.000000780 -0.000000053 -0.000000287 25 6 -0.000000706 -0.000000081 -0.000000260 26 6 -0.000001207 0.000000041 -0.000000443 27 6 -0.000001065 0.000000179 -0.000000346 28 6 -0.000000589 -0.000000177 -0.000000029 29 6 -0.000000164 -0.000000436 0.000000237 30 6 -0.000000164 -0.000000271 0.000000059 31 6 -0.000000476 -0.000000389 -0.000000492 32 1 0.000000061 0.000000060 -0.000000019 33 1 0.000001226 -0.000000898 0.000000777 34 1 -0.000000149 0.000000991 -0.000000403 35 1 0.000001597 0.000001612 0.000000042 36 1 0.000000400 -0.000000591 0.000000369 37 1 -0.000001648 0.000000294 -0.000000731 38 1 -0.000001597 0.000000189 -0.000000694 39 1 -0.000001463 0.000000099 -0.000000636 40 1 0.000000349 -0.000000536 0.000000279 41 1 0.000000223 -0.000000401 0.000000201 42 1 0.000000609 -0.000000999 0.000000572 43 1 -0.000000178 -0.000001183 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000088 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 165 DE= 3.82D-11 DEPred=-5.94D-12 R=-6.43D+00 Trust test=-6.43D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00250 0.00357 0.00383 0.00653 0.00901 Eigenvalues --- 0.01238 0.01414 0.01570 0.01680 0.01829 Eigenvalues --- 0.01884 0.01986 0.02003 0.02053 0.02121 Eigenvalues --- 0.02137 0.02149 0.02175 0.02186 0.02214 Eigenvalues --- 0.02230 0.02239 0.02267 0.02360 0.02449 Eigenvalues --- 0.02484 0.02559 0.02596 0.02634 0.02849 Eigenvalues --- 0.03267 0.03837 0.04576 0.05394 0.05690 Eigenvalues --- 0.05756 0.05949 0.06644 0.06823 0.07598 Eigenvalues --- 0.08078 0.08510 0.09232 0.10301 0.12453 Eigenvalues --- 0.13124 0.14574 0.15566 0.15822 0.15892 Eigenvalues --- 0.15964 0.16001 0.16002 0.16019 0.16092 Eigenvalues --- 0.16487 0.17517 0.19433 0.20475 0.21272 Eigenvalues --- 0.22016 0.22526 0.22881 0.22958 0.23986 Eigenvalues --- 0.24104 0.24307 0.24388 0.24711 0.24996 Eigenvalues --- 0.25415 0.25855 0.26239 0.27289 0.28687 Eigenvalues --- 0.29222 0.29859 0.30809 0.31904 0.32430 Eigenvalues --- 0.33199 0.34304 0.34410 0.34971 0.35150 Eigenvalues --- 0.35272 0.35322 0.35389 0.35433 0.35474 Eigenvalues --- 0.35536 0.35636 0.35764 0.35806 0.35980 Eigenvalues --- 0.36026 0.36251 0.36959 0.40867 0.42589 Eigenvalues --- 0.42767 0.43751 0.44985 0.46094 0.46625 Eigenvalues --- 0.46936 0.47899 0.48453 0.49554 0.49857 Eigenvalues --- 0.51474 0.51616 0.51819 0.53044 0.53967 Eigenvalues --- 0.54645 0.56609 0.57439 0.59090 0.60839 Eigenvalues --- 0.65044 0.68274 1.32935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.89537526D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.50205769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00001 0.00001 2.14873 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00855 D4 3.13886 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00001 0.00001 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00001 0.00001 -2.35889 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00001 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20896 -0.00000 0.00000 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-3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.906519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714755 5.283749 7.309038 2 9 0 -1.130368 7.886330 3.768862 3 9 0 3.826273 9.716510 3.933268 4 8 0 3.137627 5.680852 4.877204 5 1 0 3.380807 5.430048 3.960015 6 7 0 5.335994 7.391597 0.973748 7 7 0 4.510262 5.992795 2.527560 8 7 0 5.002911 7.110380 3.114404 9 7 0 2.012556 7.549086 8.470224 10 7 0 -0.431743 9.366563 15.445827 11 6 0 4.730269 6.212077 1.245487 12 6 0 5.485326 7.930064 2.170521 13 6 0 4.930802 7.266215 4.557792 14 6 0 3.525307 6.992676 5.056354 15 6 0 2.377713 8.046687 4.914693 16 6 0 1.039994 7.523736 4.556885 17 6 0 0.084630 8.353370 4.103913 18 6 0 0.277549 9.784803 4.203470 19 6 0 1.553431 10.216497 4.185596 20 6 0 2.587023 9.398810 4.376348 21 6 0 3.030320 7.621061 6.288089 22 6 0 2.280704 6.932607 7.358743 23 6 0 1.075117 5.487444 8.887468 24 6 0 1.326148 6.745630 9.353963 25 6 0 0.940850 7.293136 10.667810 26 6 0 0.253451 6.519195 11.609395 27 6 0 -0.101740 7.047198 12.837663 28 6 0 0.228743 8.370357 13.146697 29 6 0 0.915438 9.153492 12.215181 30 6 0 1.265581 8.614976 10.988920 31 6 0 -0.136816 8.921796 14.418804 32 1 0 4.443862 5.496616 0.488062 33 1 0 5.924496 8.890454 2.396153 34 1 0 0.834932 6.468753 4.676304 35 1 0 -0.580572 10.403761 4.459038 36 1 0 3.635140 8.426715 6.690384 37 1 0 0.561073 4.674060 9.376874 38 1 0 -0.009801 5.491638 11.387390 39 1 0 -0.634049 6.439699 13.560218 40 1 0 1.171363 10.179029 12.455057 41 1 0 1.797353 9.215176 10.261684 42 1 0 5.269813 8.266246 4.808521 43 1 0 5.592476 6.534113 5.027373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234596 0.000000 3 F 5.958499 5.286291 0.000000 4 O 2.845360 4.930348 4.201402 0.000000 5 H 3.743407 5.140093 4.309630 0.981466 0.000000 6 N 7.595545 7.061959 4.055027 4.795460 4.072864 7 N 5.583918 6.078076 4.038553 2.739025 1.908999 8 N 5.634138 6.216713 2.974379 2.937737 2.483907 9 N 2.562965 5.665201 5.345209 4.203079 5.167632 10 N 9.353297 11.791127 12.279747 11.748220 12.726177 11 C 6.835332 6.596787 4.508041 4.001009 3.130699 12 C 6.901054 6.806174 3.008509 4.230458 3.725770 13 C 4.673595 6.143674 2.759342 2.414721 2.476152 14 C 3.357546 4.912389 2.961617 1.379591 1.914327 15 C 3.715674 3.693951 2.418642 2.485166 2.960475 16 C 3.612090 2.337290 3.600070 2.810496 3.196747 17 C 4.727866 1.344100 3.985870 4.130511 4.408095 18 C 5.654167 2.403188 3.559650 5.047412 5.352884 19 C 5.840712 3.578564 2.340825 4.853871 5.128380 20 C 5.127890 4.059018 1.353881 3.791732 4.068722 21 C 2.869857 4.871159 3.251097 2.401358 3.216101 22 C 1.743991 5.043039 4.676834 2.908478 3.875470 23 C 1.715246 6.067862 7.070924 4.513710 5.440524 24 C 2.543586 6.207174 6.667884 4.945359 5.920055 25 C 3.989726 7.227538 7.717024 6.399719 7.376924 26 C 4.706889 8.078240 9.050459 7.371817 8.335444 27 C 6.080715 9.165444 10.091718 8.702259 9.672433 28 C 6.768577 9.488163 9.982065 9.169490 10.147712 29 C 6.299528 8.782444 8.796591 8.416843 9.385619 30 C 4.984011 7.642037 7.586353 7.033258 8.001466 31 C 8.198321 10.746190 11.237620 10.595651 11.573774 32 H 7.349766 6.895391 5.482552 4.583095 3.631663 33 H 7.407205 7.256976 2.729035 4.921767 4.570604 34 H 3.018214 2.587543 4.477516 2.442038 2.841383 35 H 6.293294 2.667598 4.490994 6.025423 6.378038 36 H 3.734816 5.615815 3.049884 3.327898 4.061972 37 H 2.445127 6.680527 8.106829 5.281978 6.153437 38 H 4.432862 8.064253 9.387701 7.233576 8.164920 39 H 6.777193 9.910082 11.104509 9.497164 10.454778 40 H 7.123240 9.273856 8.937749 9.029045 9.979991 41 H 4.917424 7.245282 6.664585 6.578784 7.519678 42 H 5.271273 6.495193 2.225565 3.351894 3.511741 43 H 4.669703 6.972013 3.800552 2.603246 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631427 6.149755 0.000000 10 N 15.703769 14.236830 13.663448 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203578 14.605101 13 C 3.609055 2.433165 1.453565 4.889100 12.317372 14 C 4.483905 2.892178 2.443018 3.775250 11.368146 15 C 4.971079 3.803241 3.318038 3.608704 10.979066 16 C 5.595708 4.301708 4.237490 4.032461 11.141413 17 C 6.188681 5.257701 5.168524 4.840294 11.398782 18 C 6.461145 5.924850 5.537837 5.119948 11.272472 19 C 5.709975 5.415864 4.763856 5.067929 11.465431 20 C 4.812841 4.326408 3.558923 4.528942 11.473768 21 C 5.797500 4.356954 3.771496 2.408887 9.944689 22 C 7.093211 5.403194 5.045436 1.298976 8.870312 23 C 9.187374 7.245966 7.168665 2.302879 7.767256 24 C 9.312580 7.570014 7.251463 1.377567 6.860779 25 C 10.644333 8.983053 8.578326 2.458342 5.386331 26 C 11.819912 10.043767 9.750474 3.742929 4.826511 27 C 13.055269 11.343745 10.981950 4.878183 3.505835 28 C 13.237170 11.694027 11.181553 5.072068 2.591268 29 C 12.207186 10.805681 10.183608 4.219299 3.506761 30 C 10.879734 9.433896 8.845307 2.835124 4.828023 31 C 14.596667 13.098704 12.549401 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592950 16.201320 33 H 2.148521 3.227035 2.129288 7.348257 14.523169 34 H 5.900858 4.283886 4.497029 4.116764 11.224278 35 H 7.498409 7.007411 6.620398 5.564449 11.036642 36 H 6.053454 4.900909 4.048600 2.563366 9.699518 37 H 10.039791 8.015500 8.055067 3.345831 7.735468 38 H 11.858808 9.958851 9.807645 4.102789 5.627077 39 H 13.963050 12.181264 11.888657 5.843227 3.487547 40 H 12.527346 11.279538 10.552022 4.848000 3.489234 41 H 10.105106 8.806831 8.111064 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.952990 12.119023 43 H 4.151257 2.777278 2.083055 5.069440 12.363583 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612257 1.516181 0.000000 15 C 4.728995 4.147450 2.693470 1.564603 0.000000 16 C 5.128736 5.061700 3.899321 2.590034 1.480202 17 C 5.859838 5.751931 4.987314 3.820589 2.451459 18 C 6.429677 5.890150 5.302980 4.367072 2.817369 19 C 5.896772 4.974746 4.499925 3.878084 2.432919 20 C 4.954903 3.927219 3.173986 2.670631 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625061 6.179172 3.870354 2.617946 2.687744 23 C 8.502065 8.398435 6.064357 4.790260 4.901982 24 C 8.810227 8.384717 6.022275 4.833919 4.744012 25 C 10.213156 9.657218 7.297449 6.185316 5.977521 26 C 11.293662 10.883722 8.494749 7.339726 7.187820 27 C 12.586671 12.074050 9.691786 8.585291 8.361825 28 C 12.905840 12.177929 9.853820 8.844150 8.514030 29 C 11.980777 11.102965 8.849890 7.920185 7.527309 30 C 10.616613 9.799975 7.524122 6.552371 6.201292 31 C 14.302705 13.513417 11.209873 10.236606 9.869994 32 H 1.080558 3.136397 4.464448 4.894000 5.510617 33 H 3.150224 1.079874 2.880671 4.053929 4.431101 34 H 5.197118 5.480925 4.174464 2.767138 2.219658 35 H 7.490137 6.939135 6.342649 5.371269 3.809838 36 H 5.979200 4.909074 2.751990 2.176829 2.208761 37 H 9.266452 9.315650 7.002667 5.729708 5.880973 38 H 11.218087 11.004227 8.614064 7.404871 7.356922 39 H 13.434296 13.015112 10.615761 9.482707 9.295064 40 H 12.411969 11.377161 9.218713 8.392539 7.928382 41 H 9.945471 8.984407 6.793477 5.917836 5.503861 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639685 3.739518 4.074943 3.652117 2.647954 22 C 3.120770 4.175552 4.701425 4.624037 3.882096 23 C 4.785569 5.663657 6.406501 6.685830 6.159128 24 C 4.868191 5.629318 6.071549 6.229814 5.779777 25 C 6.116078 6.703876 6.959602 7.137253 6.835660 26 C 7.166983 7.728193 8.093980 8.394807 8.127405 27 C 8.372690 8.832849 9.065740 9.361747 9.184410 28 C 8.669473 9.043948 9.054521 9.244693 9.139925 29 C 7.830780 8.192869 8.061822 8.124730 8.018832 30 C 6.527846 6.990452 6.956079 6.995209 6.788720 31 C 10.029800 10.332915 10.260094 10.452355 10.416226 32 H 5.678984 6.343369 7.039244 6.656097 5.813238 33 H 5.513170 6.108104 5.996187 4.905782 3.913863 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478789 4.393329 4.393468 3.716287 2.719979 37 H 5.619814 6.447359 7.277650 7.658507 7.171680 38 H 7.203283 7.826076 8.373920 8.754074 8.435888 39 H 9.221582 9.674728 9.978451 10.340832 10.172272 40 H 8.333604 8.617171 8.309212 8.278367 8.238833 41 H 5.998274 6.449362 6.271860 6.162871 5.940915 42 H 4.301861 5.233563 5.253075 4.242995 2.943949 43 H 4.682500 5.873572 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127836 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344902 9.049782 9.480737 10.914479 33 H 5.013460 6.460471 8.788295 8.611399 9.788179 34 H 2.957261 3.082353 4.330654 4.711523 6.048882 35 H 4.911963 5.352018 6.820738 6.401389 7.109118 36 H 1.084771 2.124514 4.474396 3.905400 4.936002 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228431 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894737 4.629144 3.402318 41 H 4.455431 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149337 6.477270 6.206916 7.349703 43 H 3.055406 4.069634 6.033439 6.079941 7.350393 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928506 13.250640 13.647954 12.780760 11.405861 33 H 11.075534 12.195829 12.177286 11.026021 9.778396 34 H 6.957616 8.235274 8.702363 8.003060 6.681382 35 H 8.180040 9.038648 8.959081 7.997435 7.017648 36 H 6.266668 7.325052 7.300048 6.200674 4.911992 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629482 9.736878 9.744147 8.637499 7.372437 43 H 8.475165 9.679256 9.902770 8.966627 7.654545 31 32 33 34 35 31 C 0.000000 32 H 15.059218 0.000000 33 H 13.464197 4.165480 0.000000 34 H 10.093464 5.613448 6.080081 0.000000 35 H 10.079190 8.068064 6.990100 4.187498 0.000000 36 H 8.614014 6.907121 4.888417 3.966271 5.163317 37 H 6.629583 9.734661 9.760878 5.038976 7.636618 38 H 4.579474 11.774145 11.296467 6.834252 8.512155 39 H 2.673054 14.055457 13.177900 9.004592 9.927141 40 H 2.673625 13.260589 11.199743 8.624867 8.188778 41 H 4.594424 10.786815 8.888494 6.298060 6.382629 42 H 11.046217 5.198020 2.576386 4.787132 6.238438 43 H 11.257211 4.795942 3.547661 4.770928 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630395 2.244216 0.000000 39 H 8.328795 4.695335 2.451466 0.000000 40 H 6.509398 6.336588 4.950424 4.296916 0.000000 41 H 4.093081 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.879994 10.713733 8.884005 43 H 3.190410 6.906010 8.539443 10.563521 9.380946 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999219 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196584 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0126283383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000052 0.000023 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1150 254. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001020 0.000000100 -0.000000476 2 9 0.000000631 0.000001976 -0.000000390 3 9 0.000001262 -0.000000256 0.000000641 4 8 -0.000000615 -0.000000087 -0.000000183 5 1 -0.000000462 -0.000000036 -0.000000168 6 7 0.000000686 -0.000000454 0.000000331 7 7 0.000000039 -0.000000188 0.000000139 8 7 0.000000255 -0.000000611 0.000000433 9 7 -0.000000379 -0.000000184 -0.000000112 10 7 -0.000000544 -0.000000278 -0.000000095 11 6 0.000000270 -0.000000089 0.000000073 12 6 0.000000867 -0.000000799 0.000000622 13 6 0.000000244 -0.000000853 0.000000332 14 6 0.000000165 -0.000000270 -0.000000023 15 6 0.000000540 0.000000332 0.000000170 16 6 0.000000352 0.000000840 -0.000000174 17 6 0.000000592 0.000001513 -0.000000225 18 6 0.000001361 0.000001219 0.000000125 19 6 0.000001694 0.000000634 0.000000380 20 6 0.000001179 0.000000403 0.000000210 21 6 -0.000000018 -0.000000408 0.000000192 22 6 -0.000000268 -0.000000062 -0.000000014 23 6 -0.000001184 0.000000128 -0.000000484 24 6 -0.000000654 -0.000000022 -0.000000281 25 6 -0.000000658 -0.000000103 -0.000000199 26 6 -0.000001137 0.000000037 -0.000000455 27 6 -0.000001148 -0.000000062 -0.000000456 28 6 -0.000000586 -0.000000210 -0.000000202 29 6 -0.000000072 -0.000000313 0.000000049 30 6 -0.000000141 -0.000000310 0.000000040 31 6 -0.000000500 -0.000000246 -0.000000029 32 1 0.000000002 0.000000098 -0.000000020 33 1 0.000001230 -0.000000834 0.000000779 34 1 -0.000000173 0.000000899 -0.000000355 35 1 0.000001602 0.000001629 0.000000088 36 1 0.000000405 -0.000000609 0.000000317 37 1 -0.000001650 0.000000269 -0.000000740 38 1 -0.000001593 0.000000208 -0.000000681 39 1 -0.000001503 0.000000116 -0.000000606 40 1 0.000000296 -0.000000500 0.000000289 41 1 0.000000224 -0.000000413 0.000000224 42 1 0.000000592 -0.000001013 0.000000573 43 1 -0.000000183 -0.000001189 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000067 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -4.55D-12 DEPred=-4.91D-11 R= 9.27D-02 Trust test= 9.27D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00250 0.00357 0.00383 0.00653 0.00901 Eigenvalues --- 0.01238 0.01414 0.01570 0.01680 0.01829 Eigenvalues --- 0.01884 0.01986 0.02003 0.02053 0.02121 Eigenvalues --- 0.02137 0.02149 0.02175 0.02186 0.02214 Eigenvalues --- 0.02230 0.02239 0.02267 0.02360 0.02449 Eigenvalues --- 0.02484 0.02559 0.02596 0.02634 0.02849 Eigenvalues --- 0.03267 0.03837 0.04576 0.05394 0.05690 Eigenvalues --- 0.05756 0.05949 0.06644 0.06823 0.07598 Eigenvalues --- 0.08078 0.08510 0.09232 0.10301 0.12453 Eigenvalues --- 0.13124 0.14574 0.15566 0.15822 0.15892 Eigenvalues --- 0.15964 0.16001 0.16002 0.16019 0.16092 Eigenvalues --- 0.16487 0.17517 0.19433 0.20475 0.21272 Eigenvalues --- 0.22016 0.22526 0.22881 0.22958 0.23986 Eigenvalues --- 0.24104 0.24307 0.24388 0.24711 0.24996 Eigenvalues --- 0.25415 0.25855 0.26239 0.27289 0.28687 Eigenvalues --- 0.29222 0.29859 0.30809 0.31904 0.32430 Eigenvalues --- 0.33199 0.34304 0.34410 0.34971 0.35150 Eigenvalues --- 0.35272 0.35322 0.35389 0.35433 0.35474 Eigenvalues --- 0.35536 0.35636 0.35764 0.35806 0.35980 Eigenvalues --- 0.36026 0.36251 0.36959 0.40867 0.42589 Eigenvalues --- 0.42767 0.43751 0.44985 0.46094 0.46625 Eigenvalues --- 0.46936 0.47899 0.48453 0.49554 0.49857 Eigenvalues --- 0.51474 0.51616 0.51819 0.53044 0.53967 Eigenvalues --- 0.54645 0.56609 0.57439 0.59090 0.60839 Eigenvalues --- 0.65044 0.68274 1.32935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.19842216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.50205826D-03 Quartic linear search produced a step of -0.50985. Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 0.00000 2.15903 A11 2.12584 0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 -0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 -0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 -0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 0.00000 2.10843 A35 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 -0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 -0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 0.00000 2.06384 A39 2.17437 -0.00000 -0.00000 -0.00000 -0.00000 2.17437 A40 2.13705 0.00000 0.00000 -0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 -0.00000 0.00000 2.11704 A43 2.10206 -0.00000 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2.10888 A62 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 0.00000 2.09919 A66 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 0.00000 -0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 0.00000 -0.00000 3.14193 D1 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 -0.00000 -0.00000 -0.00000 3.12656 D3 -0.00855 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0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 -0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 -0.00000 -0.00000 -2.35889 D46 0.21241 0.00000 -0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 -0.00000 0.00000 -0.00000 -2.86200 D48 0.29381 0.00000 -0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 -0.00000 0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 0.00000 0.00000 2.30849 D52 -0.81889 0.00000 -0.00000 0.00000 0.00000 -0.81888 D53 0.04938 0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 0.00000 0.00000 -0.00000 -0.00000 3.05221 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 0.00000 1.21320 D58 -2.06716 0.00000 0.00000 -0.00000 0.00000 -2.06716 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 -0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 0.00000 -0.20270 D65 -0.02148 0.00000 -0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10107 0.00000 0.00003 0.00001 0.00003 -0.10104 D76 3.01423 0.00000 0.00003 0.00000 0.00003 3.01426 D77 1.23574 0.00000 0.00003 0.00001 0.00003 1.23577 D78 -1.93215 0.00000 0.00003 0.00000 0.00003 -1.93212 D79 -2.69644 0.00000 0.00002 0.00001 0.00003 -2.69641 D80 0.41886 0.00000 0.00002 0.00001 0.00003 0.41889 D81 0.00602 -0.00000 -0.00000 0.00000 -0.00000 0.00602 D82 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D83 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D84 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D85 -3.13142 -0.00000 -0.00001 -0.00001 -0.00001 -3.13144 D86 0.01019 -0.00000 -0.00000 -0.00001 -0.00001 0.01018 D87 0.01013 -0.00000 -0.00000 -0.00001 -0.00001 0.01012 D88 -3.13144 0.00000 -0.00000 -0.00001 -0.00001 -3.13146 D89 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D90 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000030 0.000004 NO Predicted change in Energy=-2.073849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714813 5.283728 7.309057 2 9 0 -1.130370 7.886351 3.768924 3 9 0 3.826282 9.716507 3.933270 4 8 0 3.137630 5.680849 4.877197 5 1 0 3.380804 5.430047 3.960005 6 7 0 5.335960 7.391600 0.973726 7 7 0 4.510246 5.992792 2.527544 8 7 0 5.002902 7.110376 3.114386 9 7 0 2.012571 7.549080 8.470224 10 7 0 -0.431813 9.366585 15.445790 11 6 0 4.730239 6.212079 1.245469 12 6 0 5.485306 7.930063 2.170500 13 6 0 4.930809 7.266205 4.557775 14 6 0 3.525318 6.992669 5.056350 15 6 0 2.377727 8.046688 4.914708 16 6 0 1.040001 7.523744 4.556916 17 6 0 0.084634 8.353385 4.103959 18 6 0 0.277563 9.784816 4.203518 19 6 0 1.553447 10.216503 4.185629 20 6 0 2.587037 9.398812 4.376365 21 6 0 3.030347 7.621050 6.288093 22 6 0 2.280735 6.932596 7.358750 23 6 0 1.075164 5.487426 8.887482 24 6 0 1.326171 6.745621 9.353966 25 6 0 0.940855 7.293133 10.667805 26 6 0 0.253449 6.519194 11.609387 27 6 0 -0.101761 7.047203 12.837647 28 6 0 0.228710 8.370366 13.146676 29 6 0 0.915412 9.153499 12.215163 30 6 0 1.265574 8.614977 10.988911 31 6 0 -0.136870 8.921813 14.418774 32 1 0 4.443823 5.496621 0.488044 33 1 0 5.924478 8.890453 2.396130 34 1 0 0.834935 6.468762 4.676336 35 1 0 -0.580551 10.403778 4.459100 36 1 0 3.635177 8.426699 6.690387 37 1 0 0.561131 4.674038 9.376892 38 1 0 -0.009796 5.491635 11.387385 39 1 0 -0.634075 6.439706 13.560200 40 1 0 1.171327 10.179040 12.455035 41 1 0 1.797351 9.215175 10.261676 42 1 0 5.269826 8.266234 4.808504 43 1 0 5.592485 6.534099 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234621 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845357 4.930348 4.201402 0.000000 5 H 3.743405 5.140101 4.309630 0.981466 0.000000 6 N 7.595541 7.061965 4.055024 4.795457 4.072860 7 N 5.583914 6.078088 4.038555 2.739024 1.908997 8 N 5.634132 6.216719 2.974378 2.937736 2.483904 9 N 2.562965 5.665161 5.345207 4.203081 5.167634 10 N 9.353297 11.791025 12.279737 11.748223 12.726180 11 C 6.835330 6.596799 4.508041 4.001007 3.130696 12 C 6.901049 6.806177 3.008505 4.230456 3.725767 13 C 4.673585 6.143676 2.759341 2.414721 2.476150 14 C 3.357543 4.912389 2.961618 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485167 2.960478 16 C 3.612108 2.337290 3.600071 2.810496 3.196753 17 C 4.727888 1.344100 3.985871 4.130511 4.408102 18 C 5.654189 2.403188 3.559650 5.047412 5.352889 19 C 5.840729 3.578564 2.340825 4.853871 5.128382 20 C 5.127902 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043029 4.676836 2.908479 3.875471 23 C 1.715246 6.067855 7.070926 4.513709 5.440524 24 C 2.543586 6.207137 6.667883 4.945360 5.920056 25 C 3.989726 7.227478 7.717020 6.399721 7.376925 26 C 4.706889 8.078176 9.050454 7.371819 8.335445 27 C 6.080715 9.165366 10.091711 8.702261 9.672434 28 C 6.768577 9.488076 9.982057 9.169493 10.147714 29 C 6.299528 8.782359 8.796584 8.416846 9.385621 30 C 4.984011 7.641966 7.586347 7.033261 8.001469 31 C 8.198321 10.746093 11.237611 10.595654 11.573777 32 H 7.349765 6.895406 5.482552 4.583093 3.631660 33 H 7.407199 7.256973 2.729027 4.921765 4.570601 34 H 3.018230 2.587543 4.477517 2.442039 2.841392 35 H 6.293319 2.667598 4.490993 6.025424 6.378043 36 H 3.734812 5.615813 3.049888 3.327898 4.061972 37 H 2.445127 6.680527 8.106832 5.281976 6.153436 38 H 4.432862 8.064199 9.387698 7.233578 8.164921 39 H 6.777193 9.910003 11.104503 9.497166 10.454779 40 H 7.123241 9.273767 8.937740 9.029048 9.979993 41 H 4.917424 7.245216 6.664580 6.578787 7.519680 42 H 5.271264 6.495194 2.225566 3.351894 3.511739 43 H 4.669687 6.972015 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149760 0.000000 10 N 15.703771 14.236837 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605110 13 C 3.609055 2.433165 1.453565 4.889109 12.317394 14 C 4.483904 2.892179 2.443018 3.775252 11.368150 15 C 4.971079 3.803246 3.318039 3.608690 10.979041 16 C 5.595711 4.301717 4.237494 4.032433 11.141360 17 C 6.188684 5.257711 5.168528 4.840260 11.398703 18 C 6.461147 5.924858 5.537840 5.119917 11.272392 19 C 5.709974 5.415870 4.763857 5.067909 11.465377 20 C 4.812840 4.326412 3.558923 4.528929 11.473739 21 C 5.797499 4.356956 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168663 2.302879 7.767256 24 C 9.312579 7.570015 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578332 2.458343 5.386331 26 C 11.819911 10.043770 9.750480 3.742930 4.826511 27 C 13.055269 11.343749 10.981957 4.878183 3.505835 28 C 13.237171 11.694032 11.181562 5.072068 2.591268 29 C 12.207188 10.805687 10.183618 4.219299 3.506761 30 C 10.879734 9.433901 8.845315 2.835124 4.828023 31 C 14.596668 13.098710 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129288 7.348259 14.523180 34 H 5.900863 4.283897 4.497033 4.116734 11.224223 35 H 7.498410 7.007419 6.620401 5.564413 11.036542 36 H 6.053454 4.900909 4.048600 2.563374 9.699530 37 H 10.039788 8.015497 8.055064 3.345832 7.735468 38 H 11.858806 9.958852 9.807649 4.102789 5.627077 39 H 13.963049 12.181268 11.888664 5.843227 3.487547 40 H 12.527348 11.279545 10.552033 4.848000 3.489234 41 H 10.105108 8.806836 8.111073 2.455911 5.645098 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151258 2.777277 2.083055 5.069455 12.363621 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612256 1.516181 0.000000 15 C 4.728998 4.147448 2.693470 1.564603 0.000000 16 C 5.128743 5.061701 3.899322 2.590034 1.480202 17 C 5.859846 5.751932 4.987316 3.820589 2.451459 18 C 6.429683 5.890149 5.302980 4.367072 2.817369 19 C 5.896776 4.974743 4.499925 3.878084 2.432919 20 C 4.954906 3.927216 3.173986 2.670632 1.470328 21 C 5.504807 4.803841 2.594547 1.468690 1.579008 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502062 8.398433 6.064356 4.790259 4.901982 24 C 8.810226 8.384718 6.022281 4.833920 4.744002 25 C 10.213155 9.657221 7.297461 6.185318 5.977506 26 C 11.293661 10.883725 8.494761 7.339727 7.187804 27 C 12.586670 12.074054 9.691801 8.585293 8.361806 28 C 12.905840 12.177935 9.853838 8.844153 8.514008 29 C 11.980778 11.102972 8.849909 7.920189 7.527286 30 C 10.616614 9.799980 7.524138 6.552374 6.201272 31 C 14.302705 13.513424 11.209893 10.236610 9.869970 32 H 1.080558 3.136397 4.464448 4.894000 5.510622 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197127 5.480928 4.174465 2.767138 2.219658 35 H 7.490144 6.939134 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751989 2.176829 2.208761 37 H 9.266449 9.315647 7.002664 5.729706 5.880975 38 H 11.218085 11.004229 8.614073 7.404872 7.356909 39 H 13.434295 13.015116 10.615775 9.482709 9.295045 40 H 12.411971 11.377169 9.218733 8.392543 7.928358 41 H 9.945473 8.984412 6.793492 5.917839 5.503841 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739516 4.074942 3.652118 2.647955 22 C 3.120762 4.175544 4.701420 4.624035 3.882096 23 C 4.785565 5.663653 6.406501 6.685832 6.159130 24 C 4.868168 5.629289 6.071524 6.229799 5.779768 25 C 6.116043 6.703829 6.959558 7.137225 6.835644 26 C 7.166948 7.728144 8.093934 8.394777 8.127389 27 C 8.372647 8.832789 9.065683 9.361709 9.184389 28 C 8.669426 9.043880 9.054453 9.244648 9.139900 29 C 7.830733 8.192802 8.061754 8.124684 8.018807 30 C 6.527805 6.990394 6.956022 6.995170 6.788699 31 C 10.029749 10.332840 10.260019 10.452304 10.416198 32 H 5.678992 6.343380 7.039253 6.656102 5.813242 33 H 5.513166 6.108101 5.996181 4.905775 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393328 4.393469 3.716290 2.719981 37 H 5.619814 6.447361 7.277655 7.658513 7.171684 38 H 7.203253 7.826035 8.373884 8.754051 8.435875 39 H 9.221540 9.674668 9.978394 10.340795 10.172251 40 H 8.333555 8.617099 8.309138 8.278315 8.238805 41 H 5.998234 6.449308 6.271804 6.162833 5.940894 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336536 7.344902 9.049779 9.480735 10.914476 33 H 5.013457 6.460469 8.788292 8.611400 9.788184 34 H 2.957257 3.082342 4.330645 4.711496 6.048844 35 H 4.911962 5.352012 6.820739 6.401360 7.109065 36 H 1.084771 2.124516 4.474396 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930400 6.143477 5.894737 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149338 6.477269 6.206924 7.349716 43 H 3.055405 4.069635 6.033436 6.079952 7.350413 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928502 13.250636 13.647951 12.780758 11.405859 33 H 11.075538 12.195835 12.177294 11.026030 9.778403 34 H 6.957577 8.235229 8.702314 8.003013 6.681339 35 H 8.179985 9.038577 8.958997 7.997350 7.017579 36 H 6.266676 7.325061 7.300059 6.200686 4.912003 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629496 9.736895 9.744167 8.637520 7.372454 43 H 8.475187 9.679283 9.902801 8.966659 7.654572 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093412 5.613459 6.080080 0.000000 35 H 10.079096 8.068074 6.990093 4.187498 0.000000 36 H 8.614026 6.907121 4.888416 3.966267 5.163317 37 H 6.629583 9.734658 9.760875 5.038971 7.636624 38 H 4.579474 11.774141 11.296470 6.834218 8.512112 39 H 2.673054 14.055452 13.177907 9.004547 9.927071 40 H 2.673625 13.260587 11.199753 8.624819 8.188685 41 H 4.594424 10.786814 8.888500 6.298021 6.382561 42 H 11.046240 5.198020 2.576386 4.787132 6.238436 43 H 11.257246 4.795941 3.547664 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630401 2.244216 0.000000 39 H 8.328805 4.695334 2.451466 0.000000 40 H 6.509411 6.336588 4.950424 4.296916 0.000000 41 H 4.093093 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880004 10.713749 8.884028 43 H 3.190406 6.906004 8.539460 10.563548 9.380981 41 42 43 41 H 0.000000 42 H 6.534191 0.000000 43 H 6.999245 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134563724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000032 -0.000016 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3314 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1032 316. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 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 -0.000001172 0.000000195 -0.000000536 2 9 0.000000460 0.000001910 -0.000000501 3 9 0.000001472 -0.000000155 0.000000593 4 8 -0.000000520 -0.000000097 -0.000000218 5 1 -0.000000504 -0.000000039 -0.000000151 6 7 0.000000845 -0.000000440 0.000000503 7 7 -0.000000158 -0.000000394 0.000000061 8 7 0.000000321 -0.000000513 0.000000341 9 7 -0.000000059 -0.000000287 0.000000062 10 7 -0.000000377 -0.000000395 -0.000000215 11 6 0.000000296 -0.000000119 0.000000103 12 6 0.000000876 -0.000000624 0.000000461 13 6 0.000000165 -0.000000827 0.000000444 14 6 0.000000037 -0.000000242 0.000000109 15 6 0.000000326 0.000000098 0.000000155 16 6 0.000000341 0.000000915 -0.000000135 17 6 0.000001047 0.000001396 -0.000000124 18 6 0.000001296 0.000001293 0.000000082 19 6 0.000001456 0.000000810 0.000000314 20 6 0.000001171 0.000000124 0.000000425 21 6 0.000000028 -0.000000288 0.000000143 22 6 -0.000000323 -0.000000135 -0.000000132 23 6 -0.000001233 0.000000170 -0.000000522 24 6 -0.000000753 0.000000010 -0.000000251 25 6 -0.000000698 -0.000000078 -0.000000224 26 6 -0.000001137 0.000000060 -0.000000556 27 6 -0.000001147 -0.000000192 -0.000000458 28 6 -0.000000530 -0.000000274 -0.000000261 29 6 0.000000025 -0.000000233 -0.000000034 30 6 -0.000000165 -0.000000392 -0.000000030 31 6 -0.000000696 -0.000000038 0.000000338 32 1 0.000000048 0.000000077 0.000000006 33 1 0.000001212 -0.000000899 0.000000787 34 1 -0.000000148 0.000001030 -0.000000402 35 1 0.000001623 0.000001614 0.000000037 36 1 0.000000353 -0.000000555 0.000000333 37 1 -0.000001667 0.000000281 -0.000000739 38 1 -0.000001604 0.000000214 -0.000000678 39 1 -0.000001499 0.000000104 -0.000000570 40 1 0.000000334 -0.000000486 0.000000326 41 1 0.000000204 -0.000000402 0.000000225 42 1 0.000000605 -0.000000996 0.000000568 43 1 -0.000000152 -0.000001202 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000079 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 125 167 DE= -3.23D-11 DEPred=-2.07D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00252 0.00371 0.00392 0.00661 0.00923 Eigenvalues --- 0.01241 0.01432 0.01570 0.01673 0.01830 Eigenvalues --- 0.01884 0.01989 0.01999 0.02061 0.02121 Eigenvalues --- 0.02140 0.02148 0.02174 0.02187 0.02214 Eigenvalues --- 0.02230 0.02239 0.02268 0.02362 0.02449 Eigenvalues --- 0.02489 0.02560 0.02598 0.02635 0.02849 Eigenvalues --- 0.03335 0.03843 0.04579 0.05388 0.05690 Eigenvalues --- 0.05749 0.05950 0.06644 0.06821 0.07599 Eigenvalues --- 0.08080 0.08509 0.09230 0.10302 0.12445 Eigenvalues --- 0.13130 0.14507 0.15560 0.15823 0.15892 Eigenvalues --- 0.15964 0.16001 0.16002 0.16019 0.16094 Eigenvalues --- 0.16476 0.17517 0.19387 0.20479 0.21275 Eigenvalues --- 0.22016 0.22522 0.22882 0.22974 0.23984 Eigenvalues --- 0.24104 0.24307 0.24390 0.24711 0.24996 Eigenvalues --- 0.25418 0.25855 0.26239 0.27287 0.28660 Eigenvalues --- 0.29244 0.29855 0.30804 0.31906 0.32393 Eigenvalues --- 0.33198 0.34301 0.34413 0.34972 0.35146 Eigenvalues --- 0.35261 0.35319 0.35390 0.35431 0.35474 Eigenvalues --- 0.35533 0.35636 0.35756 0.35809 0.35971 Eigenvalues --- 0.36018 0.36247 0.36960 0.40757 0.42561 Eigenvalues --- 0.42765 0.43753 0.44914 0.46079 0.46525 Eigenvalues --- 0.46928 0.47904 0.48452 0.49557 0.49805 Eigenvalues --- 0.51449 0.51622 0.51820 0.53033 0.53966 Eigenvalues --- 0.54660 0.56537 0.57436 0.59073 0.60840 Eigenvalues --- 0.65026 0.68275 1.32957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.37548506D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.52096255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14873 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12656 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00855 D4 3.13886 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 2.45188 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00001 0.00001 0.09914 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 0.00000 0.00000 0.00001 0.00001 -2.35889 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81888 0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 -0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05221 -0.00000 0.00000 0.00000 0.00000 3.05221 D55 -2.50200 0.00000 0.00000 0.00000 0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21319 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68276 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 -0.00005 -0.00005 -0.10108 D76 3.01426 -0.00000 0.00000 -0.00005 -0.00005 3.01421 D77 1.23577 -0.00000 0.00000 -0.00005 -0.00005 1.23573 D78 -1.93212 -0.00000 0.00000 -0.00004 -0.00004 -1.93216 D79 -2.69641 -0.00000 0.00000 -0.00004 -0.00004 -2.69645 D80 0.41889 -0.00000 0.00000 -0.00004 -0.00004 0.41885 D81 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13553 D83 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D85 -3.13144 0.00000 0.00000 0.00001 0.00001 -3.13142 D86 0.01018 -0.00000 0.00000 0.00001 0.00001 0.01019 D87 0.01012 -0.00000 0.00000 0.00001 0.00001 0.01013 D88 -3.13146 -0.00000 0.00000 0.00001 0.00001 -3.13145 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D91 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.773149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714732 5.283759 7.309031 2 9 0 -1.130368 7.886316 3.768835 3 9 0 3.826265 9.716513 3.933266 4 8 0 3.137626 5.680855 4.877207 5 1 0 3.380812 5.430049 3.960020 6 7 0 5.336009 7.391595 0.973757 7 7 0 4.510273 5.992794 2.527570 8 7 0 5.002915 7.110383 3.114413 9 7 0 2.012549 7.549089 8.470224 10 7 0 -0.431709 9.366552 15.445846 11 6 0 4.730286 6.212073 1.245497 12 6 0 5.485333 7.930066 2.170530 13 6 0 4.930799 7.266221 4.557800 14 6 0 3.525302 6.992680 5.056356 15 6 0 2.377705 8.046688 4.914687 16 6 0 1.039990 7.523731 4.556872 17 6 0 0.084626 8.353361 4.103892 18 6 0 0.277540 9.784795 4.203447 19 6 0 1.553421 10.216493 4.185580 20 6 0 2.587014 9.398810 4.376339 21 6 0 3.030307 7.621067 6.288086 22 6 0 2.280691 6.932613 7.358740 23 6 0 1.075098 5.487452 8.887463 24 6 0 1.326138 6.745635 9.353961 25 6 0 0.940848 7.293138 10.667812 26 6 0 0.253444 6.519198 11.609395 27 6 0 -0.101738 7.047197 12.837667 28 6 0 0.228758 8.370352 13.146707 29 6 0 0.915459 9.153485 12.215193 30 6 0 1.265592 8.614973 10.988928 31 6 0 -0.136791 8.921788 14.418818 32 1 0 4.443886 5.496610 0.488072 33 1 0 5.924498 8.890458 2.396161 34 1 0 0.834930 6.468748 4.676291 35 1 0 -0.580584 10.403751 4.459009 36 1 0 3.635123 8.426724 6.690382 37 1 0 0.561050 4.674069 9.376866 38 1 0 -0.009819 5.491646 11.387384 39 1 0 -0.634050 6.439700 13.560220 40 1 0 1.171393 10.179020 12.455073 41 1 0 1.797368 9.215172 10.261693 42 1 0 5.269805 8.266254 4.808527 43 1 0 5.592472 6.534123 5.027386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234586 0.000000 3 F 5.958496 5.286291 0.000000 4 O 2.845361 4.930347 4.201403 0.000000 5 H 3.743407 5.140093 4.309631 0.981466 0.000000 6 N 7.595546 7.061958 4.055030 4.795460 4.072864 7 N 5.583919 6.078075 4.038556 2.739025 1.908999 8 N 5.634140 6.216712 2.974381 2.937737 2.483907 9 N 2.562965 5.665219 5.345210 4.203078 5.167632 10 N 9.353297 11.791175 12.279752 11.748218 12.726177 11 C 6.835333 6.596787 4.508044 4.001009 3.130699 12 C 6.901055 6.806173 3.008511 4.230458 3.725770 13 C 4.673598 6.143674 2.759342 2.414721 2.476152 14 C 3.357547 4.912389 2.961617 1.379591 1.914327 15 C 3.715669 3.693951 2.418642 2.485166 2.960475 16 C 3.612082 2.337290 3.600070 2.810495 3.196747 17 C 4.727856 1.344100 3.985870 4.130510 4.408095 18 C 5.654158 2.403188 3.559650 5.047412 5.352884 19 C 5.840705 3.578564 2.340826 4.853871 5.128380 20 C 5.127885 4.059018 1.353881 3.791732 4.068723 21 C 2.869857 4.871160 3.251095 2.401358 3.216101 22 C 1.743991 5.043044 4.676833 2.908478 3.875470 23 C 1.715246 6.067865 7.070922 4.513710 5.440524 24 C 2.543585 6.207190 6.667885 4.945359 5.920055 25 C 3.989726 7.227564 7.717025 6.399718 7.376923 26 C 4.706889 8.078263 9.050460 7.371816 8.335443 27 C 6.080715 9.165474 10.091720 8.702258 9.672432 28 C 6.768577 9.488203 9.982068 9.169489 10.147711 29 C 6.299528 8.782487 8.796596 8.416841 9.385618 30 C 4.984011 7.642075 7.586356 7.033256 8.001466 31 C 8.198321 10.746234 11.237624 10.595650 11.573774 32 H 7.349766 6.895390 5.482555 4.583096 3.631663 33 H 7.407206 7.256974 2.729037 4.921767 4.570604 34 H 3.018206 2.587542 4.477516 2.442038 2.841383 35 H 6.293284 2.667598 4.490994 6.025423 6.378038 36 H 3.734818 5.615816 3.049881 3.327898 4.061972 37 H 2.445127 6.680527 8.106827 5.281978 6.153437 38 H 4.432862 8.064265 9.387701 7.233576 8.164920 39 H 6.777193 9.910109 11.104511 9.497163 10.454777 40 H 7.123240 9.273906 8.937754 9.029043 9.979990 41 H 4.917423 7.245323 6.664589 6.578782 7.519677 42 H 5.271276 6.495193 2.225565 3.351894 3.511741 43 H 4.669709 6.972013 3.800552 2.603246 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631426 6.149753 0.000000 10 N 15.703769 14.236828 13.663443 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203576 14.605098 13 C 3.609055 2.433165 1.453565 4.889096 12.317363 14 C 4.483905 2.892178 2.443018 3.775249 11.368144 15 C 4.971080 3.803242 3.318039 3.608710 10.979078 16 C 5.595708 4.301709 4.237490 4.032473 11.141438 17 C 6.188680 5.257701 5.168524 4.840309 11.398819 18 C 6.461146 5.924851 5.537837 5.119963 11.272511 19 C 5.709976 5.415865 4.763857 5.067939 11.465458 20 C 4.812843 4.326409 3.558924 4.528948 11.473783 21 C 5.797501 4.356955 3.771496 2.408887 9.944689 22 C 7.093211 5.403194 5.045436 1.298976 8.870313 23 C 9.187375 7.245967 7.168665 2.302879 7.767257 24 C 9.312580 7.570013 7.251462 1.377567 6.860779 25 C 10.644333 8.983052 8.578323 2.458342 5.386331 26 C 11.819912 10.043766 9.750471 3.742929 4.826512 27 C 13.055269 11.343743 10.981947 4.878183 3.505836 28 C 13.237170 11.694025 11.181548 5.072068 2.591268 29 C 12.207186 10.805679 10.183603 4.219299 3.506762 30 C 10.879734 9.433894 8.845302 2.835124 4.828024 31 C 14.596667 13.098702 12.549397 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592952 16.201323 33 H 2.148521 3.227035 2.129288 7.348255 14.523164 34 H 5.900857 4.283886 4.497028 4.116776 11.224301 35 H 7.498409 7.007412 6.620399 5.564466 11.036690 36 H 6.053454 4.900909 4.048600 2.563363 9.699513 37 H 10.039792 8.015501 8.055068 3.345832 7.735469 38 H 11.858808 9.958850 9.807644 4.102789 5.627077 39 H 13.963050 12.181263 11.888654 5.843227 3.487548 40 H 12.527346 11.279536 10.552016 4.848000 3.489235 41 H 10.105106 8.806829 8.111059 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952986 12.119012 43 H 4.151257 2.777278 2.083055 5.069432 12.363564 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612257 1.516180 0.000000 15 C 4.728996 4.147451 2.693471 1.564603 0.000000 16 C 5.128736 5.061700 3.899321 2.590034 1.480201 17 C 5.859838 5.751931 4.987314 3.820588 2.451459 18 C 6.429678 5.890151 5.302980 4.367072 2.817369 19 C 5.896774 4.974747 4.499926 3.878084 2.432919 20 C 4.954905 3.927220 3.173987 2.670631 1.470328 21 C 5.504807 4.803842 2.594547 1.468690 1.579009 22 C 6.625061 6.179172 3.870353 2.617946 2.687745 23 C 8.502065 8.398435 6.064357 4.790260 4.901981 24 C 8.810227 8.384716 6.022271 4.833918 4.744016 25 C 10.213156 9.657216 7.297443 6.185315 5.977528 26 C 11.293663 10.883720 8.494744 7.339725 7.187825 27 C 12.586671 12.074048 9.691780 8.585290 8.361832 28 C 12.905840 12.177926 9.853812 8.844148 8.514040 29 C 11.980778 11.102961 8.849881 7.920184 7.527320 30 C 10.616614 9.799972 7.524113 6.552369 6.201303 31 C 14.302706 13.513414 11.209864 10.236605 9.870005 32 H 1.080558 3.136397 4.464448 4.894000 5.510619 33 H 3.150224 1.079874 2.880671 4.053929 4.431102 34 H 5.197118 5.480925 4.174463 2.767138 2.219658 35 H 7.490138 6.939136 6.342649 5.371269 3.809838 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266453 9.315651 7.002668 5.729708 5.880972 38 H 11.218088 11.004226 8.614061 7.404871 7.356924 39 H 13.434297 13.015110 10.615755 9.482706 9.295070 40 H 12.411970 11.377157 9.218701 8.392537 7.928396 41 H 9.945471 8.984403 6.793467 5.917834 5.503873 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725644 2.347881 1.331656 0.000000 21 C 2.639685 3.739518 4.074944 3.652117 2.647953 22 C 3.120773 4.175556 4.701428 4.624038 3.882097 23 C 4.785570 5.663658 6.406502 6.685830 6.159127 24 C 4.868201 5.629331 6.071561 6.229822 5.779781 25 C 6.116093 6.703897 6.959623 7.137267 6.835667 26 C 7.166995 7.728210 8.093996 8.394817 8.127411 27 C 8.372705 8.832872 9.065762 9.361762 9.184418 28 C 8.669494 9.043980 9.054553 9.244715 9.139937 29 C 7.830803 8.192904 8.061859 8.124756 8.018847 30 C 6.527868 6.990483 6.956112 6.995231 6.788733 31 C 10.029824 10.332949 10.260130 10.452380 10.416240 32 H 5.678984 6.343369 7.039246 6.656099 5.813241 33 H 5.513169 6.108103 5.996187 4.905783 3.913864 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478790 4.393330 4.393469 3.716287 2.719978 37 H 5.619813 6.447358 7.277648 7.658506 7.171679 38 H 7.203289 7.826085 8.373928 8.754078 8.435890 39 H 9.221595 9.674748 9.978470 10.340845 10.172279 40 H 8.333631 8.617211 8.309256 8.278398 8.238850 41 H 5.998298 6.449397 6.271897 6.162898 5.940930 42 H 4.301861 5.233563 5.253075 4.242995 2.943950 43 H 4.682500 5.873572 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407024 3.777033 2.419864 28 C 7.446528 6.306986 5.212347 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336536 7.344903 9.049783 9.480739 10.914481 33 H 5.013460 6.460470 8.788295 8.611397 9.788177 34 H 2.957262 3.082357 4.330656 4.711533 6.048897 35 H 4.911964 5.352022 6.820740 6.401403 7.109143 36 H 1.084771 2.124514 4.474396 3.905398 4.935999 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228431 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894737 4.629144 3.402318 41 H 4.455430 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149336 6.477270 6.206913 7.349697 43 H 3.055406 4.069632 6.033438 6.079934 7.350382 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928508 13.250642 13.647957 12.780763 11.405864 33 H 11.075532 12.195826 12.177282 11.026017 9.778392 34 H 6.957628 8.235290 8.702383 8.003082 6.681402 35 H 8.180060 9.038676 8.959121 7.997481 7.017688 36 H 6.266666 7.325049 7.300043 6.200669 4.911987 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629477 9.736871 9.744138 8.637488 7.372427 43 H 8.475157 9.679244 9.902754 8.966609 7.654529 31 32 33 34 35 31 C 0.000000 32 H 15.059221 0.000000 33 H 13.464193 4.165480 0.000000 34 H 10.093487 5.613448 6.080080 0.000000 35 H 10.079235 8.068065 6.990100 4.187498 0.000000 36 H 8.614009 6.907121 4.888417 3.966272 5.163318 37 H 6.629583 9.734662 9.760878 5.038977 7.636616 38 H 4.579475 11.774146 11.296466 6.834259 8.512165 39 H 2.673054 14.055459 13.177898 9.004607 9.927166 40 H 2.673625 13.260592 11.199737 8.624893 8.188833 41 H 4.594424 10.786817 8.888489 6.298082 6.382674 42 H 11.046208 5.198020 2.576386 4.787132 6.238438 43 H 11.257193 4.795942 3.547661 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630394 2.244216 0.000000 39 H 8.328793 4.695335 2.451466 0.000000 40 H 6.509391 6.336589 4.950424 4.296916 0.000000 41 H 4.093074 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479698 8.879992 10.713727 8.883992 43 H 3.190409 6.906011 8.539438 10.563511 9.380925 41 42 43 41 H 0.000000 42 H 6.534163 0.000000 43 H 6.999201 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196577 0.0637305 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0121637563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000042 0.000019 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2386 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2091. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2161 398. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 0.000000032 -0.000000451 2 9 0.000000701 0.000002010 -0.000000364 3 9 0.000001258 -0.000000278 0.000000627 4 8 -0.000000586 -0.000000087 -0.000000186 5 1 -0.000000484 -0.000000031 -0.000000174 6 7 0.000000705 -0.000000406 0.000000315 7 7 0.000000083 -0.000000137 0.000000126 8 7 0.000000250 -0.000000606 0.000000415 9 7 -0.000000410 -0.000000169 -0.000000087 10 7 -0.000000553 -0.000000279 -0.000000101 11 6 0.000000213 -0.000000156 0.000000119 12 6 0.000000871 -0.000000821 0.000000654 13 6 0.000000278 -0.000000836 0.000000261 14 6 0.000000111 -0.000000364 -0.000000007 15 6 0.000000654 0.000000406 0.000000167 16 6 0.000000345 0.000000841 -0.000000182 17 6 0.000000432 0.000001451 -0.000000265 18 6 0.000001396 0.000001250 0.000000108 19 6 0.000001740 0.000000632 0.000000364 20 6 0.000001140 0.000000432 0.000000256 21 6 0.000000035 -0.000000369 0.000000165 22 6 -0.000000317 -0.000000060 0.000000019 23 6 -0.000001170 0.000000154 -0.000000510 24 6 -0.000000661 -0.000000042 -0.000000294 25 6 -0.000000669 -0.000000099 -0.000000207 26 6 -0.000001123 0.000000059 -0.000000456 27 6 -0.000001152 0.000000019 -0.000000417 28 6 -0.000000590 -0.000000227 -0.000000231 29 6 -0.000000110 -0.000000334 0.000000107 30 6 -0.000000156 -0.000000330 0.000000062 31 6 -0.000000462 -0.000000281 -0.000000102 32 1 0.000000000 0.000000086 -0.000000036 33 1 0.000001231 -0.000000826 0.000000789 34 1 -0.000000185 0.000000873 -0.000000358 35 1 0.000001587 0.000001622 0.000000101 36 1 0.000000416 -0.000000607 0.000000342 37 1 -0.000001632 0.000000279 -0.000000737 38 1 -0.000001584 0.000000200 -0.000000674 39 1 -0.000001497 0.000000128 -0.000000611 40 1 0.000000294 -0.000000516 0.000000295 41 1 0.000000240 -0.000000413 0.000000221 42 1 0.000000580 -0.000001012 0.000000577 43 1 -0.000000188 -0.000001186 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000074 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 3.09D-11 DEPred=-3.77D-11 R=-8.20D-01 Trust test=-8.20D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00252 0.00371 0.00392 0.00661 0.00923 Eigenvalues --- 0.01241 0.01432 0.01570 0.01673 0.01830 Eigenvalues --- 0.01884 0.01989 0.01999 0.02061 0.02121 Eigenvalues --- 0.02140 0.02148 0.02174 0.02187 0.02214 Eigenvalues --- 0.02230 0.02239 0.02268 0.02362 0.02449 Eigenvalues --- 0.02489 0.02560 0.02598 0.02635 0.02849 Eigenvalues --- 0.03335 0.03843 0.04579 0.05388 0.05690 Eigenvalues --- 0.05749 0.05950 0.06644 0.06821 0.07599 Eigenvalues --- 0.08080 0.08509 0.09230 0.10302 0.12444 Eigenvalues --- 0.13130 0.14507 0.15560 0.15823 0.15892 Eigenvalues --- 0.15964 0.16001 0.16002 0.16019 0.16094 Eigenvalues --- 0.16476 0.17517 0.19387 0.20479 0.21275 Eigenvalues --- 0.22016 0.22522 0.22882 0.22974 0.23984 Eigenvalues --- 0.24104 0.24307 0.24390 0.24711 0.24996 Eigenvalues --- 0.25418 0.25855 0.26239 0.27287 0.28660 Eigenvalues --- 0.29244 0.29855 0.30804 0.31906 0.32393 Eigenvalues --- 0.33198 0.34301 0.34413 0.34972 0.35146 Eigenvalues --- 0.35261 0.35319 0.35390 0.35431 0.35474 Eigenvalues --- 0.35533 0.35636 0.35756 0.35809 0.35971 Eigenvalues --- 0.36018 0.36247 0.36960 0.40757 0.42561 Eigenvalues --- 0.42765 0.43753 0.44914 0.46079 0.46525 Eigenvalues --- 0.46928 0.47904 0.48452 0.49557 0.49805 Eigenvalues --- 0.51449 0.51622 0.51820 0.53033 0.53966 Eigenvalues --- 0.54660 0.56537 0.57436 0.59073 0.60840 Eigenvalues --- 0.65026 0.68275 1.32957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.11591757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.52096318D-03 Quartic linear search produced a step of -0.75881. Iteration 1 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.948671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714802 5.283732 7.309055 2 9 0 -1.130369 7.886339 3.768896 3 9 0 3.826278 9.716511 3.933276 4 8 0 3.137626 5.680852 4.877197 5 1 0 3.380807 5.430048 3.960008 6 7 0 5.335972 7.391599 0.973734 7 7 0 4.510257 5.992791 2.527551 8 7 0 5.002904 7.110379 3.114393 9 7 0 2.012559 7.549084 8.470222 10 7 0 -0.431779 9.366575 15.445808 11 6 0 4.730255 6.212075 1.245476 12 6 0 5.485309 7.930066 2.170507 13 6 0 4.930804 7.266210 4.557781 14 6 0 3.525312 6.992673 5.056351 15 6 0 2.377719 8.046690 4.914705 16 6 0 1.039996 7.523742 4.556907 17 6 0 0.084631 8.353378 4.103938 18 6 0 0.277555 9.784810 4.203491 19 6 0 1.553438 10.216501 4.185610 20 6 0 2.587029 9.398813 4.376359 21 6 0 3.030336 7.621055 6.288092 22 6 0 2.280724 6.932600 7.358748 23 6 0 1.075155 5.487429 8.887481 24 6 0 1.326161 6.745624 9.353965 25 6 0 0.940851 7.293135 10.667807 26 6 0 0.253438 6.519198 11.609385 27 6 0 -0.101763 7.047204 12.837649 28 6 0 0.228723 8.370362 13.146685 29 6 0 0.915432 9.153493 12.215174 30 6 0 1.265584 8.614974 10.988918 31 6 0 -0.136845 8.921805 14.418788 32 1 0 4.443848 5.496614 0.488052 33 1 0 5.924474 8.890459 2.396137 34 1 0 0.834932 6.468760 4.676331 35 1 0 -0.580563 10.403770 4.459062 36 1 0 3.635165 8.426704 6.690386 37 1 0 0.561124 4.674041 9.376892 38 1 0 -0.009820 5.491644 11.387378 39 1 0 -0.634083 6.439709 13.560200 40 1 0 1.171359 10.179030 12.455052 41 1 0 1.797367 9.215170 10.261686 42 1 0 5.269818 8.266241 4.808510 43 1 0 5.592479 6.534106 5.027356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234624 0.000000 3 F 5.958502 5.286294 0.000000 4 O 2.845359 4.930344 4.201401 0.000000 5 H 3.743408 5.140097 4.309632 0.981466 0.000000 6 N 7.595543 7.061960 4.055032 4.795457 4.072859 7 N 5.583916 6.078086 4.038562 2.739025 1.908997 8 N 5.634133 6.216714 2.974381 2.937736 2.483904 9 N 2.562965 5.665175 5.345203 4.203081 5.167635 10 N 9.353297 11.791073 12.279736 11.748223 12.726181 11 C 6.835332 6.596797 4.508050 4.001008 3.130696 12 C 6.901049 6.806171 3.008509 4.230455 3.725766 13 C 4.673586 6.143673 2.759340 2.414721 2.476149 14 C 3.357544 4.912387 2.961616 1.379591 1.914327 15 C 3.715685 3.693951 2.418642 2.485167 2.960481 16 C 3.612109 2.337290 3.600072 2.810495 3.196754 17 C 4.727891 1.344100 3.985872 4.130508 4.408100 18 C 5.654194 2.403188 3.559651 5.047410 5.352887 19 C 5.840733 3.578565 2.340825 4.853870 5.128382 20 C 5.127902 4.059019 1.353881 3.791732 4.068726 21 C 2.869856 4.871159 3.251095 2.401358 3.216103 22 C 1.743991 5.043036 4.676832 2.908479 3.875472 23 C 1.715246 6.067867 7.070923 4.513710 5.440526 24 C 2.543586 6.207154 6.667880 4.945361 5.920058 25 C 3.989726 7.227503 7.717016 6.399722 7.376927 26 C 4.706889 8.078197 9.050450 7.371820 8.335446 27 C 6.080715 9.165394 10.091708 8.702262 9.672436 28 C 6.768577 9.488115 9.982055 9.169493 10.147715 29 C 6.299528 8.782402 8.796582 8.416846 9.385622 30 C 4.984011 7.642004 7.586345 7.033260 8.001469 31 C 8.198321 10.746137 11.237609 10.595655 11.573778 32 H 7.349768 6.895406 5.482563 4.583094 3.631661 33 H 7.407198 7.256965 2.729027 4.921764 4.570599 34 H 3.018228 2.587543 4.477518 2.442038 2.841394 35 H 6.293326 2.667597 4.490994 6.025423 6.378042 36 H 3.734812 5.615818 3.049882 3.327897 4.061971 37 H 2.445127 6.680541 8.106830 5.281978 6.153438 38 H 4.432862 8.064208 9.387693 7.233579 8.164923 39 H 6.777194 9.910028 11.104499 9.497167 10.454781 40 H 7.123241 9.273817 8.937739 9.029047 9.979993 41 H 4.917424 7.245257 6.664578 6.578786 7.519680 42 H 5.271264 6.495192 2.225562 3.351894 3.511738 43 H 4.669686 6.972012 3.800550 2.603247 2.692521 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631431 6.149759 0.000000 10 N 15.703771 14.236837 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833927 15.435248 12 C 1.320800 2.198008 1.339970 7.203578 14.605106 13 C 3.609055 2.433165 1.453565 4.889107 12.317385 14 C 4.483904 2.892181 2.443018 3.775252 11.368148 15 C 4.971082 3.803252 3.318042 3.608692 10.979049 16 C 5.595712 4.301721 4.237494 4.032438 11.141379 17 C 6.188681 5.257711 5.168525 4.840272 11.398740 18 C 6.461143 5.924858 5.537837 5.119932 11.272435 19 C 5.709972 5.415872 4.763856 5.067919 11.465406 20 C 4.812843 4.326417 3.558925 4.528932 11.473750 21 C 5.797500 4.356957 3.771496 2.408888 9.944690 22 C 7.093210 5.403196 5.045437 1.298976 8.870312 23 C 9.187373 7.245967 7.168663 2.302879 7.767257 24 C 9.312580 7.570017 7.251465 1.377567 6.860779 25 C 10.644333 8.983058 8.578330 2.458343 5.386331 26 C 11.819912 10.043771 9.750479 3.742929 4.826512 27 C 13.055269 11.343749 10.981955 4.878183 3.505836 28 C 13.237171 11.694032 11.181559 5.072068 2.591268 29 C 12.207187 10.805686 10.183613 4.219299 3.506762 30 C 10.879734 9.433901 8.845311 2.835124 4.828024 31 C 14.596669 13.098710 12.549408 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592952 16.201321 33 H 2.148521 3.227035 2.129288 7.348257 14.523174 34 H 5.900866 4.283903 4.497035 4.116736 11.224239 35 H 7.498405 7.007419 6.620398 5.564434 11.036598 36 H 6.053453 4.900909 4.048599 2.563373 9.699527 37 H 10.039789 8.015500 8.055064 3.345832 7.735469 38 H 11.858807 9.958854 9.807650 4.102789 5.627077 39 H 13.963050 12.181269 11.888663 5.843227 3.487547 40 H 12.527348 11.279544 10.552027 4.848000 3.489235 41 H 10.105107 8.806835 8.111068 2.455910 5.645099 42 H 3.933813 3.308818 2.068162 4.952997 12.119037 43 H 4.151258 2.777274 2.083055 5.069450 12.363604 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072344 3.612256 1.516181 0.000000 15 C 4.729004 4.147450 2.693471 1.564604 0.000000 16 C 5.128748 5.061700 3.899322 2.590033 1.480201 17 C 5.859846 5.751927 4.987314 3.820588 2.451459 18 C 6.429682 5.890144 5.302979 4.367072 2.817369 19 C 5.896777 4.974740 4.499925 3.878085 2.432919 20 C 4.954911 3.927217 3.173987 2.670632 1.470327 21 C 5.504809 4.803841 2.594546 1.468690 1.579008 22 C 6.625063 6.179171 3.870354 2.617946 2.687741 23 C 8.502065 8.398433 6.064355 4.790259 4.901983 24 C 8.810228 8.384717 6.022279 4.833920 4.744004 25 C 10.213157 9.657219 7.297456 6.185317 5.977509 26 C 11.293663 10.883724 8.494758 7.339727 7.187806 27 C 12.586672 12.074052 9.691796 8.585292 8.361809 28 C 12.905842 12.177932 9.853831 8.844152 8.514014 29 C 11.980780 11.102968 8.849900 7.920187 7.527294 30 C 10.616616 9.799977 7.524130 6.552372 6.201279 31 C 14.302707 13.513421 11.209885 10.236609 9.869977 32 H 1.080558 3.136397 4.464448 4.894002 5.510629 33 H 3.150224 1.079874 2.880672 4.053926 4.431095 34 H 5.197133 5.480928 4.174464 2.767137 2.219657 35 H 7.490142 6.939128 6.342649 5.371270 3.809838 36 H 5.979201 4.909072 2.751986 2.176828 2.208761 37 H 9.266452 9.315647 7.002662 5.729707 5.880977 38 H 11.218088 11.004229 8.614073 7.404873 7.356908 39 H 13.434298 13.015115 10.615772 9.482709 9.295048 40 H 12.411972 11.377164 9.218722 8.392540 7.928368 41 H 9.945474 8.984408 6.793483 5.917837 5.503850 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892268 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739519 4.074948 3.652123 2.647956 22 C 3.120764 4.175550 4.701429 4.624041 3.882097 23 C 4.785570 5.663663 6.406513 6.685840 6.159132 24 C 4.868175 5.629303 6.071541 6.229810 5.779771 25 C 6.116053 6.703849 6.959582 7.137241 6.835649 26 C 7.166955 7.728160 8.093953 8.394789 8.127392 27 C 8.372658 8.832811 9.065708 9.361726 9.184394 28 C 8.669442 9.043911 9.054489 9.244672 9.139909 29 C 7.830752 8.192837 8.061794 8.124712 8.018818 30 C 6.527821 6.990425 6.956058 6.995195 6.788708 31 C 10.029768 10.332874 10.260059 10.452331 10.416209 32 H 5.678999 6.343382 7.039254 6.656105 5.813249 33 H 5.513163 6.108094 5.996173 4.905768 3.913854 34 H 1.081342 2.107693 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478789 4.393333 4.393477 3.716297 2.719982 37 H 5.619820 6.447372 7.277668 7.658522 7.171687 38 H 7.203254 7.826042 8.373893 8.754057 8.435874 39 H 9.221548 9.674687 9.978416 10.340809 10.172255 40 H 8.333577 8.617139 8.309185 8.278349 8.238819 41 H 5.998254 6.449342 6.271846 6.162862 5.940906 42 H 4.301860 5.233563 5.253074 4.242995 2.943949 43 H 4.682499 5.873571 6.284444 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336539 7.344905 9.049784 9.480739 10.914480 33 H 5.013456 6.460468 8.788291 8.611398 9.788180 34 H 2.957255 3.082341 4.330647 4.711499 6.048851 35 H 4.911970 5.352024 6.820755 6.401383 7.109097 36 H 1.084771 2.124515 4.474395 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760563 4.149337 6.477268 6.206921 7.349711 43 H 3.055403 4.069633 6.033433 6.079946 7.350405 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928507 13.250640 13.647955 12.780762 11.405863 33 H 11.075535 12.195832 12.177289 11.026024 9.778397 34 H 6.957580 8.235236 8.702326 8.003027 6.681352 35 H 8.180011 9.038612 8.959045 7.997404 7.017626 36 H 6.266675 7.325060 7.300056 6.200682 4.912000 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629492 9.736889 9.744159 8.637510 7.372445 43 H 8.475181 9.679274 9.902788 8.966643 7.654557 31 32 33 34 35 31 C 0.000000 32 H 15.059219 0.000000 33 H 13.464202 4.165480 0.000000 34 H 10.093426 5.613468 6.080079 0.000000 35 H 10.079149 8.068073 6.990085 4.187498 0.000000 36 H 8.614023 6.907122 4.888413 3.966266 5.163328 37 H 6.629583 9.734662 9.760874 5.038974 7.636642 38 H 4.579475 11.774145 11.296469 6.834216 8.512126 39 H 2.673054 14.055456 13.177904 9.004553 9.927102 40 H 2.673625 13.260592 11.199746 8.624836 8.188748 41 H 4.594424 10.786818 8.888494 6.298035 6.382614 42 H 11.046231 5.198020 2.576387 4.787131 6.238438 43 H 11.257231 4.795939 3.547666 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630402 2.244216 0.000000 39 H 8.328803 4.695335 2.451466 0.000000 40 H 6.509406 6.336589 4.950424 4.296916 0.000000 41 H 4.093088 4.788842 4.289260 4.949275 2.476240 42 H 2.497858 7.479694 8.880004 10.713745 8.884016 43 H 3.190403 6.906000 8.539459 10.563541 9.380961 41 42 43 41 H 0.000000 42 H 6.534181 0.000000 43 H 6.999228 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196590 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0127683272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000058 0.000042 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. B after Tr= 0.000038 -0.000018 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3184 1136. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001148 0.000000125 -0.000000493 2 9 0.000000596 0.000001967 -0.000000395 3 9 0.000001328 -0.000000219 0.000000599 4 8 -0.000000536 -0.000000163 -0.000000301 5 1 -0.000000541 -0.000000018 -0.000000097 6 7 0.000000770 -0.000000353 0.000000326 7 7 -0.000000045 -0.000000262 0.000000118 8 7 0.000000302 -0.000000609 0.000000270 9 7 -0.000000167 -0.000000195 0.000000131 10 7 -0.000000524 -0.000000294 -0.000000103 11 6 0.000000203 -0.000000170 0.000000186 12 6 0.000000892 -0.000000707 0.000000687 13 6 0.000000224 -0.000000831 0.000000376 14 6 0.000000180 -0.000000221 0.000000092 15 6 0.000000559 0.000000053 0.000000115 16 6 0.000000293 0.000000898 -0.000000175 17 6 0.000000721 0.000001437 -0.000000207 18 6 0.000001394 0.000001315 0.000000142 19 6 0.000001514 0.000000757 0.000000387 20 6 0.000001235 0.000000290 0.000000247 21 6 -0.000000041 -0.000000237 0.000000146 22 6 -0.000000265 -0.000000235 -0.000000098 23 6 -0.000001151 0.000000176 -0.000000519 24 6 -0.000000750 -0.000000041 -0.000000323 25 6 -0.000000661 -0.000000075 -0.000000216 26 6 -0.000001122 0.000000049 -0.000000487 27 6 -0.000001129 0.000000081 -0.000000363 28 6 -0.000000610 -0.000000214 -0.000000151 29 6 -0.000000132 -0.000000327 0.000000181 30 6 -0.000000163 -0.000000380 0.000000018 31 6 -0.000000465 -0.000000302 -0.000000184 32 1 0.000000011 0.000000078 -0.000000031 33 1 0.000001218 -0.000000875 0.000000783 34 1 -0.000000164 0.000000920 -0.000000394 35 1 0.000001624 0.000001603 0.000000067 36 1 0.000000300 -0.000000473 0.000000329 37 1 -0.000001639 0.000000284 -0.000000747 38 1 -0.000001599 0.000000194 -0.000000690 39 1 -0.000001510 0.000000127 -0.000000632 40 1 0.000000316 -0.000000529 0.000000288 41 1 0.000000246 -0.000000405 0.000000213 42 1 0.000000589 -0.000001015 0.000000577 43 1 -0.000000152 -0.000001204 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000054 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -4.55D-11 DEPred=-1.95D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00252 0.00371 0.00392 0.00661 0.00923 Eigenvalues --- 0.01241 0.01432 0.01570 0.01673 0.01830 Eigenvalues --- 0.01884 0.01989 0.01999 0.02061 0.02121 Eigenvalues --- 0.02140 0.02148 0.02174 0.02187 0.02214 Eigenvalues --- 0.02230 0.02239 0.02268 0.02362 0.02449 Eigenvalues --- 0.02489 0.02560 0.02598 0.02635 0.02849 Eigenvalues --- 0.03335 0.03843 0.04579 0.05388 0.05690 Eigenvalues --- 0.05749 0.05950 0.06644 0.06821 0.07599 Eigenvalues --- 0.08080 0.08509 0.09230 0.10302 0.12445 Eigenvalues --- 0.13130 0.14507 0.15560 0.15823 0.15892 Eigenvalues --- 0.15964 0.16001 0.16002 0.16019 0.16094 Eigenvalues --- 0.16476 0.17517 0.19387 0.20479 0.21275 Eigenvalues --- 0.22016 0.22522 0.22882 0.22974 0.23984 Eigenvalues --- 0.24104 0.24307 0.24390 0.24711 0.24996 Eigenvalues --- 0.25418 0.25855 0.26239 0.27287 0.28660 Eigenvalues --- 0.29244 0.29855 0.30804 0.31906 0.32393 Eigenvalues --- 0.33198 0.34301 0.34413 0.34972 0.35146 Eigenvalues --- 0.35261 0.35319 0.35390 0.35431 0.35474 Eigenvalues --- 0.35533 0.35636 0.35756 0.35809 0.35971 Eigenvalues --- 0.36018 0.36247 0.36960 0.40757 0.42561 Eigenvalues --- 0.42765 0.43753 0.44914 0.46079 0.46525 Eigenvalues --- 0.46928 0.47904 0.48452 0.49557 0.49805 Eigenvalues --- 0.51449 0.51622 0.51820 0.53033 0.53966 Eigenvalues --- 0.54660 0.56537 0.57436 0.59073 0.60840 Eigenvalues --- 0.65026 0.68275 1.32957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.81885513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.52096250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 0.00000 0.00000 -0.00000 -0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 -0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10206 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0.00000 2.45189 D42 -0.07202 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35889 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86200 D48 0.29382 -0.00000 0.00000 -0.00001 -0.00001 0.29381 D49 -0.26755 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30850 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04937 0.00000 0.00000 0.00001 0.00001 0.04938 D54 3.05221 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 -0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50083 0.00000 0.00000 0.00001 0.00001 0.50084 D57 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 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0.00000 -0.00000 -0.00000 -1.93212 D79 -2.69641 -0.00000 0.00000 -0.00001 -0.00001 -2.69642 D80 0.41888 0.00000 0.00000 -0.00000 -0.00000 0.41888 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D82 -3.13553 -0.00000 0.00000 -0.00001 -0.00001 -3.13554 D83 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D84 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13144 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D86 0.01017 -0.00000 0.00000 -0.00001 -0.00001 0.01016 D87 0.01011 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D88 -3.13147 0.00000 0.00000 -0.00001 -0.00001 -3.13148 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.289137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714809 5.283731 7.309055 2 9 0 -1.130373 7.886335 3.768923 3 9 0 3.826272 9.716509 3.933264 4 8 0 3.137636 5.680850 4.877199 5 1 0 3.380812 5.430047 3.960009 6 7 0 5.335964 7.391602 0.973728 7 7 0 4.510252 5.992794 2.527547 8 7 0 5.002904 7.110381 3.114387 9 7 0 2.012573 7.549081 8.470225 10 7 0 -0.431806 9.366584 15.445794 11 6 0 4.730246 6.212080 1.245471 12 6 0 5.485306 7.930067 2.170501 13 6 0 4.930809 7.266212 4.557776 14 6 0 3.525319 6.992672 5.056351 15 6 0 2.377723 8.046685 4.914705 16 6 0 1.039999 7.523736 4.556913 17 6 0 0.084630 8.353373 4.103956 18 6 0 0.277553 9.784805 4.203514 19 6 0 1.553435 10.216497 4.185624 20 6 0 2.587028 9.398809 4.376359 21 6 0 3.030344 7.621054 6.288092 22 6 0 2.280735 6.932598 7.358750 23 6 0 1.075163 5.487429 8.887481 24 6 0 1.326172 6.745622 9.353966 25 6 0 0.940857 7.293134 10.667806 26 6 0 0.253428 6.519203 11.609378 27 6 0 -0.101781 7.047211 12.837638 28 6 0 0.228715 8.370366 13.146678 29 6 0 0.915440 9.153491 12.215175 30 6 0 1.265600 8.614970 10.988922 31 6 0 -0.136863 8.921812 14.418777 32 1 0 4.443833 5.496619 0.488048 33 1 0 5.924474 8.890459 2.396129 34 1 0 0.834937 6.468753 4.676333 35 1 0 -0.580563 10.403764 4.459097 36 1 0 3.635169 8.426707 6.690384 37 1 0 0.561129 4.674041 9.376891 38 1 0 -0.009838 5.491652 11.387366 39 1 0 -0.634114 6.439721 13.560183 40 1 0 1.171373 10.179025 12.455056 41 1 0 1.797394 9.215162 10.261695 42 1 0 5.269821 8.266243 4.808503 43 1 0 5.592487 6.534110 5.027349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234611 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845357 4.930349 4.201402 0.000000 5 H 3.743405 5.140103 4.309630 0.981466 0.000000 6 N 7.595541 7.061968 4.055023 4.795457 4.072861 7 N 5.583914 6.078089 4.038554 2.739024 1.908997 8 N 5.634133 6.216720 2.974378 2.937736 2.483904 9 N 2.562965 5.665165 5.345209 4.203081 5.167633 10 N 9.353297 11.791033 12.279741 11.748223 12.726179 11 C 6.835330 6.596802 4.508039 4.001007 3.130696 12 C 6.901049 6.806180 3.008505 4.230456 3.725767 13 C 4.673587 6.143677 2.759342 2.414721 2.476150 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715680 3.693951 2.418643 2.485166 2.960478 16 C 3.612101 2.337290 3.600071 2.810497 3.196753 17 C 4.727879 1.344100 3.985871 4.130512 4.408103 18 C 5.654180 2.403188 3.559650 5.047413 5.352890 19 C 5.840722 3.578564 2.340826 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043028 4.676837 2.908478 3.875471 23 C 1.715246 6.067848 7.070926 4.513708 5.440523 24 C 2.543586 6.207137 6.667885 4.945360 5.920056 25 C 3.989726 7.227481 7.717022 6.399721 7.376925 26 C 4.706889 8.078161 9.050453 7.371819 8.335445 27 C 6.080715 9.165355 10.091711 8.702261 9.672434 28 C 6.768577 9.488082 9.982060 9.169493 10.147714 29 C 6.299528 8.782381 8.796590 8.416845 9.385621 30 C 4.984011 7.641989 7.586353 7.033259 8.001468 31 C 8.198321 10.746101 11.237615 10.595654 11.573776 32 H 7.349764 6.895409 5.482551 4.583093 3.631661 33 H 7.407199 7.256976 2.729027 4.921765 4.570601 34 H 3.018224 2.587543 4.477517 2.442040 2.841392 35 H 6.293308 2.667598 4.490993 6.025424 6.378044 36 H 3.734813 5.615811 3.049889 3.327898 4.061972 37 H 2.445127 6.680518 8.106832 5.281976 6.153435 38 H 4.432862 8.064167 9.387694 7.233578 8.164921 39 H 6.777193 9.909982 11.104501 9.497167 10.454779 40 H 7.123241 9.273801 8.937749 9.029047 9.979993 41 H 4.917424 7.245254 6.664589 6.578785 7.519679 42 H 5.271266 6.495194 2.225567 3.351894 3.511739 43 H 4.669691 6.972016 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703771 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889107 12.317391 14 C 4.483904 2.892179 2.443018 3.775252 11.368149 15 C 4.971079 3.803245 3.318039 3.608693 10.979045 16 C 5.595712 4.301717 4.237494 4.032437 11.141366 17 C 6.188687 5.257712 5.168529 4.840264 11.398710 18 C 6.461150 5.924859 5.537841 5.119919 11.272398 19 C 5.709977 5.415870 4.763858 5.067910 11.465381 20 C 4.812840 4.326412 3.558923 4.528932 11.473743 21 C 5.797500 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045436 1.298976 8.870312 23 C 9.187371 7.245964 7.168663 2.302879 7.767256 24 C 9.312579 7.570015 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578331 2.458343 5.386331 26 C 11.819911 10.043770 9.750481 3.742929 4.826512 27 C 13.055269 11.343749 10.981958 4.878183 3.505835 28 C 13.237171 11.694031 11.181561 5.072068 2.591268 29 C 12.207188 10.805685 10.183614 4.219299 3.506762 30 C 10.879734 9.433899 8.845311 2.835124 4.828024 31 C 14.596669 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129287 7.348258 14.523179 34 H 5.900863 4.283896 4.497033 4.116740 11.224230 35 H 7.498414 7.007421 6.620402 5.564415 11.036548 36 H 6.053454 4.900909 4.048600 2.563373 9.699529 37 H 10.039787 8.015497 8.055064 3.345832 7.735468 38 H 11.858806 9.958853 9.807652 4.102789 5.627077 39 H 13.963050 12.181269 11.888667 5.843227 3.487547 40 H 12.527348 11.279543 10.552028 4.848000 3.489234 41 H 10.105107 8.806833 8.111067 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119045 43 H 4.151258 2.777277 2.083056 5.069452 12.363616 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612256 1.516180 0.000000 15 C 4.728997 4.147449 2.693470 1.564603 0.000000 16 C 5.128743 5.061702 3.899323 2.590035 1.480202 17 C 5.859848 5.751934 4.987316 3.820589 2.451459 18 C 6.429686 5.890152 5.302981 4.367072 2.817369 19 C 5.896777 4.974746 4.499926 3.878084 2.432919 20 C 4.954905 3.927217 3.173986 2.670631 1.470328 21 C 5.504807 4.803841 2.594547 1.468690 1.579008 22 C 6.625061 6.179171 3.870355 2.617946 2.687741 23 C 8.502062 8.398433 6.064357 4.790259 4.901980 24 C 8.810226 8.384717 6.022280 4.833920 4.744003 25 C 10.213155 9.657220 7.297459 6.185317 5.977507 26 C 11.293661 10.883726 8.494763 7.339728 7.187800 27 C 12.586670 12.074055 9.691803 8.585293 8.361804 28 C 12.905840 12.177934 9.853836 8.844153 8.514011 29 C 11.980778 11.102969 8.849902 7.920188 7.527294 30 C 10.616614 9.799978 7.524131 6.552373 6.201281 31 C 14.302705 13.513424 11.209891 10.236610 9.869974 32 H 1.080558 3.136397 4.464448 4.894000 5.510621 33 H 3.150224 1.079874 2.880671 4.053926 4.431097 34 H 5.197127 5.480928 4.174465 2.767139 2.219658 35 H 7.490147 6.939137 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751989 2.176829 2.208760 37 H 9.266449 9.315647 7.002665 5.729706 5.880973 38 H 11.218085 11.004231 8.614079 7.404874 7.356901 39 H 13.434295 13.015118 10.615779 9.482710 9.295041 40 H 12.411971 11.377166 9.218724 8.392541 7.928370 41 H 9.945472 8.984409 6.793481 5.917837 5.503856 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647955 22 C 3.120763 4.175543 4.701418 4.624033 3.882096 23 C 4.785562 5.663648 6.406494 6.685827 6.159128 24 C 4.868170 5.629289 6.071522 6.229797 5.779769 25 C 6.116046 6.703832 6.959559 7.137225 6.835645 26 C 7.166941 7.728132 8.093920 8.394767 8.127384 27 C 8.372643 8.832781 9.065672 9.361702 9.184386 28 C 8.669431 9.043886 9.054457 9.244651 9.139903 29 C 7.830747 8.192821 8.061772 8.124698 8.018817 30 C 6.527820 6.990414 6.956041 6.995184 6.788709 31 C 10.029755 10.332846 10.260024 10.452308 10.416202 32 H 5.678992 6.343382 7.039256 6.656104 5.813242 33 H 5.513167 6.108102 5.996183 4.905777 3.913857 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619810 6.447354 7.277647 7.658507 7.171682 38 H 7.203236 7.826010 8.373857 8.754032 8.435864 39 H 9.221530 9.674651 9.978375 10.340781 10.172245 40 H 8.333576 8.617128 8.309167 8.278338 8.238820 41 H 5.998259 6.449341 6.271839 6.162859 5.940911 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336536 7.344902 9.049779 9.480735 10.914476 33 H 5.013457 6.460469 8.788292 8.611399 9.788183 34 H 2.957258 3.082344 4.330643 4.711498 6.048848 35 H 4.911960 5.352010 6.820731 6.401358 7.109065 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737166 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477270 6.206923 7.349714 43 H 3.055405 4.069635 6.033438 6.079950 7.350410 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928502 13.250635 13.647951 12.780759 11.405860 33 H 11.075539 12.195836 12.177293 11.026027 9.778399 34 H 6.957571 8.235226 8.702320 8.003027 6.681354 35 H 8.179967 9.038564 8.959001 7.997372 7.017601 36 H 6.266677 7.325063 7.300058 6.200683 4.911999 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629498 9.736897 9.744165 8.637513 7.372447 43 H 8.475192 9.679286 9.902797 8.966648 7.654560 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093419 5.613458 6.080080 0.000000 35 H 10.079101 8.068077 6.990096 4.187498 0.000000 36 H 8.614025 6.907121 4.888415 3.966268 5.163313 37 H 6.629583 9.734657 9.760875 5.038968 7.636615 38 H 4.579475 11.774139 11.296472 6.834203 8.512079 39 H 2.673054 14.055451 13.177909 9.004539 9.927047 40 H 2.673625 13.260589 11.199749 8.624838 8.188721 41 H 4.594424 10.786816 8.888495 6.298044 6.382602 42 H 11.046238 5.198020 2.576386 4.787133 6.238436 43 H 11.257242 4.795941 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630405 2.244215 0.000000 39 H 8.328807 4.695334 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093085 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880011 10.713754 8.884018 43 H 3.190407 6.906007 8.539472 10.563556 9.380964 41 42 43 41 H 0.000000 42 H 6.534180 0.000000 43 H 6.999225 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637308 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134565082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000017 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2837 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2219 163. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001039 0.000000109 -0.000000458 2 9 0.000000532 0.000001968 -0.000000472 3 9 0.000001327 -0.000000279 0.000000613 4 8 -0.000000512 -0.000000045 -0.000000161 5 1 -0.000000521 -0.000000051 -0.000000198 6 7 0.000000805 -0.000000373 0.000000443 7 7 -0.000000013 -0.000000251 0.000000064 8 7 0.000000388 -0.000000557 0.000000358 9 7 -0.000000293 -0.000000258 -0.000000219 10 7 -0.000000458 -0.000000322 -0.000000080 11 6 0.000000195 -0.000000243 0.000000141 12 6 0.000000812 -0.000000675 0.000000564 13 6 0.000000238 -0.000000784 0.000000265 14 6 -0.000000062 -0.000000424 0.000000178 15 6 0.000000508 0.000000467 -0.000000027 16 6 0.000000371 0.000000880 -0.000000135 17 6 0.000000756 0.000001255 -0.000000118 18 6 0.000001336 0.000001246 0.000000013 19 6 0.000001760 0.000000790 0.000000288 20 6 0.000001093 0.000000164 0.000000524 21 6 0.000000106 -0.000000217 0.000000198 22 6 -0.000000343 -0.000000061 0.000000003 23 6 -0.000001249 0.000000111 -0.000000545 24 6 -0.000000672 0.000000013 -0.000000224 25 6 -0.000000712 -0.000000078 -0.000000239 26 6 -0.000001173 0.000000024 -0.000000425 27 6 -0.000001091 0.000000063 -0.000000405 28 6 -0.000000588 -0.000000208 -0.000000102 29 6 -0.000000133 -0.000000390 0.000000097 30 6 -0.000000171 -0.000000250 0.000000054 31 6 -0.000000516 -0.000000275 -0.000000212 32 1 0.000000040 0.000000087 -0.000000029 33 1 0.000001245 -0.000000883 0.000000775 34 1 -0.000000169 0.000001011 -0.000000403 35 1 0.000001525 0.000001657 0.000000087 36 1 0.000000389 -0.000000651 0.000000358 37 1 -0.000001636 0.000000260 -0.000000700 38 1 -0.000001550 0.000000182 -0.000000660 39 1 -0.000001455 0.000000087 -0.000000606 40 1 0.000000306 -0.000000506 0.000000277 41 1 0.000000208 -0.000000408 0.000000217 42 1 0.000000608 -0.000001007 0.000000583 43 1 -0.000000194 -0.000001179 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000048 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 125 170 DE= 6.37D-11 DEPred=-9.29D-12 R=-6.85D+00 Trust test=-6.85D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00231 0.00320 0.00383 0.00676 0.00902 Eigenvalues --- 0.01236 0.01421 0.01571 0.01680 0.01829 Eigenvalues --- 0.01886 0.01982 0.02004 0.02052 0.02121 Eigenvalues --- 0.02136 0.02148 0.02175 0.02186 0.02213 Eigenvalues --- 0.02229 0.02239 0.02267 0.02362 0.02449 Eigenvalues --- 0.02481 0.02559 0.02598 0.02642 0.02851 Eigenvalues --- 0.03226 0.03841 0.04584 0.05393 0.05688 Eigenvalues --- 0.05770 0.05952 0.06644 0.06824 0.07599 Eigenvalues --- 0.08081 0.08515 0.09235 0.10323 0.12484 Eigenvalues --- 0.13117 0.14606 0.15564 0.15828 0.15893 Eigenvalues --- 0.15965 0.16001 0.16002 0.16019 0.16095 Eigenvalues --- 0.16489 0.17518 0.19507 0.20476 0.21266 Eigenvalues --- 0.22015 0.22524 0.22883 0.22971 0.23985 Eigenvalues --- 0.24102 0.24313 0.24402 0.24713 0.24996 Eigenvalues --- 0.25414 0.25856 0.26230 0.27260 0.28728 Eigenvalues --- 0.29239 0.29856 0.30827 0.31907 0.32426 Eigenvalues --- 0.33199 0.34301 0.34415 0.34972 0.35147 Eigenvalues --- 0.35292 0.35348 0.35389 0.35441 0.35474 Eigenvalues --- 0.35535 0.35638 0.35768 0.35809 0.35970 Eigenvalues --- 0.36018 0.36249 0.36962 0.40842 0.42588 Eigenvalues --- 0.42766 0.43762 0.45058 0.46089 0.46646 Eigenvalues --- 0.46947 0.47895 0.48449 0.49559 0.49942 Eigenvalues --- 0.51560 0.51625 0.51820 0.53031 0.53971 Eigenvalues --- 0.54651 0.56621 0.57445 0.59159 0.60839 Eigenvalues --- 0.65031 0.68275 1.32961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.85770660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.30832209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 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0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12656 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13886 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2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 0.00000 0.00000 0.00001 0.00001 0.29382 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26755 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81888 D53 0.04938 0.00000 0.00000 -0.00001 -0.00001 0.04937 D54 3.05222 -0.00000 0.00000 -0.00001 -0.00001 3.05221 D55 -2.50199 0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00001 -0.00001 0.50083 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00001 1.21319 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20897 0.00000 0.00000 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1.23577 D78 -1.93212 -0.00000 0.00000 0.00000 0.00000 -1.93212 D79 -2.69642 0.00000 0.00000 0.00000 0.00000 -2.69642 D80 0.41888 0.00000 0.00000 0.00000 0.00000 0.41888 D81 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13144 D86 0.01016 0.00000 0.00000 0.00001 0.00001 0.01017 D87 0.01010 0.00000 0.00000 0.00001 0.00001 0.01011 D88 -3.13148 0.00000 0.00000 0.00001 0.00001 -3.13146 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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=-6.412984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714804 5.283733 7.309055 2 9 0 -1.130368 7.886341 3.768902 3 9 0 3.826281 9.716509 3.933274 4 8 0 3.137628 5.680852 4.877200 5 1 0 3.380806 5.430048 3.960010 6 7 0 5.335965 7.391600 0.973732 7 7 0 4.510251 5.992792 2.527550 8 7 0 5.002903 7.110378 3.114391 9 7 0 2.012565 7.549084 8.470224 10 7 0 -0.431793 9.366575 15.445804 11 6 0 4.730246 6.212077 1.245475 12 6 0 5.485306 7.930065 2.170505 13 6 0 4.930807 7.266209 4.557780 14 6 0 3.525315 6.992673 5.056353 15 6 0 2.377722 8.046689 4.914705 16 6 0 1.039998 7.523742 4.556909 17 6 0 0.084634 8.353378 4.103941 18 6 0 0.277559 9.784810 4.203493 19 6 0 1.553442 10.216501 4.185610 20 6 0 2.587032 9.398812 4.376359 21 6 0 3.030339 7.621056 6.288093 22 6 0 2.280728 6.932601 7.358750 23 6 0 1.075158 5.487430 8.887481 24 6 0 1.326166 6.745624 9.353966 25 6 0 0.940854 7.293134 10.667808 26 6 0 0.253442 6.519197 11.609386 27 6 0 -0.101764 7.047203 12.837649 28 6 0 0.228719 8.370362 13.146683 29 6 0 0.915427 9.153494 12.215174 30 6 0 1.265583 8.614975 10.988919 31 6 0 -0.136855 8.921806 14.418785 32 1 0 4.443834 5.496617 0.488051 33 1 0 5.924474 8.890456 2.396134 34 1 0 0.834933 6.468760 4.676333 35 1 0 -0.580558 10.403772 4.459064 36 1 0 3.635166 8.426707 6.690385 37 1 0 0.561126 4.674042 9.376891 38 1 0 -0.009812 5.491641 11.387379 39 1 0 -0.634083 6.439707 13.560199 40 1 0 1.171350 10.179032 12.455051 41 1 0 1.797365 9.215172 10.261687 42 1 0 5.269822 8.266238 4.808509 43 1 0 5.592482 6.534104 5.027353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234621 0.000000 3 F 5.958501 5.286294 0.000000 4 O 2.845356 4.930345 4.201401 0.000000 5 H 3.743404 5.140097 4.309630 0.981466 0.000000 6 N 7.595540 7.061955 4.055026 4.795457 4.072860 7 N 5.583913 6.078082 4.038557 2.739025 1.908997 8 N 5.634131 6.216713 2.974378 2.937735 2.483904 9 N 2.562965 5.665174 5.345205 4.203080 5.167633 10 N 9.353297 11.791061 12.279739 11.748222 12.726179 11 C 6.835328 6.596790 4.508044 4.001007 3.130696 12 C 6.901047 6.806169 3.008505 4.230455 3.725766 13 C 4.673585 6.143674 2.759339 2.414720 2.476150 14 C 3.357542 4.912388 2.961616 1.379591 1.914327 15 C 3.715683 3.693951 2.418642 2.485167 2.960479 16 C 3.612106 2.337290 3.600072 2.810495 3.196752 17 C 4.727889 1.344100 3.985872 4.130509 4.408099 18 C 5.654192 2.403188 3.559650 5.047411 5.352886 19 C 5.840732 3.578565 2.340825 4.853871 5.128381 20 C 5.127900 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871158 3.251095 2.401358 3.216102 22 C 1.743991 5.043035 4.676832 2.908478 3.875470 23 C 1.715246 6.067864 7.070923 4.513707 5.440522 24 C 2.543586 6.207152 6.667881 4.945359 5.920055 25 C 3.989726 7.227500 7.717019 6.399720 7.376924 26 C 4.706889 8.078193 9.050452 7.371817 8.335443 27 C 6.080715 9.165388 10.091710 8.702260 9.672433 28 C 6.768577 9.488107 9.982058 9.169492 10.147713 29 C 6.299528 8.782394 8.796585 8.416845 9.385621 30 C 4.984011 7.641998 7.586348 7.033259 8.001468 31 C 8.198321 10.746127 11.237612 10.595653 11.573776 32 H 7.349763 6.895397 5.482556 4.583093 3.631661 33 H 7.407197 7.256965 2.729025 4.921764 4.570600 34 H 3.018226 2.587543 4.477518 2.442039 2.841393 35 H 6.293325 2.667597 4.490993 6.025424 6.378041 36 H 3.734813 5.615815 3.049881 3.327898 4.061972 37 H 2.445127 6.680536 8.106829 5.281974 6.153434 38 H 4.432861 8.064207 9.387694 7.233576 8.164919 39 H 6.777193 9.910022 11.104501 9.497165 10.454777 40 H 7.123241 9.273808 8.937743 9.029047 9.979993 41 H 4.917424 7.245251 6.664581 6.578786 7.519680 42 H 5.271264 6.495194 2.225563 3.351894 3.511739 43 H 4.669686 6.972013 3.800549 2.603246 2.692521 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149758 0.000000 10 N 15.703771 14.236836 13.663458 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320800 2.198008 1.339970 7.203578 14.605108 13 C 3.609055 2.433165 1.453565 4.889107 12.317389 14 C 4.483903 2.892180 2.443018 3.775251 11.368149 15 C 4.971078 3.803247 3.318039 3.608693 10.979049 16 C 5.595708 4.301716 4.237492 4.032439 11.141375 17 C 6.188676 5.257706 5.168523 4.840272 11.398733 18 C 6.461136 5.924852 5.537834 5.119933 11.272429 19 C 5.709965 5.415866 4.763852 5.067921 11.465404 20 C 4.812837 4.326412 3.558922 4.528934 11.473751 21 C 5.797499 4.356956 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045436 1.298976 8.870313 23 C 9.187370 7.245963 7.168661 2.302879 7.767256 24 C 9.312577 7.570014 7.251464 1.377567 6.860779 25 C 10.644332 8.983055 8.578330 2.458343 5.386331 26 C 11.819910 10.043768 9.750478 3.742930 4.826511 27 C 13.055268 11.343747 10.981956 4.878183 3.505835 28 C 13.237171 11.694031 11.181560 5.072069 2.591268 29 C 12.207188 10.805686 10.183615 4.219300 3.506762 30 C 10.879734 9.433900 8.845313 2.835124 4.828024 31 C 14.596668 13.098709 12.549410 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201317 33 H 2.148521 3.227035 2.129288 7.348257 14.523178 34 H 5.900862 4.283898 4.497034 4.116737 11.224234 35 H 7.498398 7.007413 6.620395 5.564435 11.036592 36 H 6.053453 4.900910 4.048600 2.563373 9.699529 37 H 10.039786 8.015496 8.055062 3.345832 7.735468 38 H 11.858804 9.958851 9.807648 4.102789 5.627077 39 H 13.963048 12.181266 11.888663 5.843227 3.487547 40 H 12.527349 11.279545 10.552030 4.848001 3.489235 41 H 10.105108 8.806836 8.111070 2.455911 5.645099 42 H 3.933813 3.308818 2.068162 4.952998 12.119043 43 H 4.151258 2.777275 2.083055 5.069452 12.363612 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612255 1.516181 0.000000 15 C 4.728998 4.147447 2.693471 1.564604 0.000000 16 C 5.128741 5.061698 3.899322 2.590034 1.480201 17 C 5.859839 5.751925 4.987314 3.820588 2.451459 18 C 6.429674 5.890140 5.302979 4.367072 2.817369 19 C 5.896769 4.974736 4.499925 3.878085 2.432920 20 C 4.954904 3.927213 3.173986 2.670631 1.470327 21 C 5.504807 4.803840 2.594547 1.468690 1.579009 22 C 6.625060 6.179170 3.870354 2.617945 2.687742 23 C 8.502061 8.398431 6.064354 4.790258 4.901982 24 C 8.810225 8.384716 6.022279 4.833919 4.744005 25 C 10.213155 9.657219 7.297458 6.185317 5.977510 26 C 11.293660 10.883723 8.494758 7.339726 7.187806 27 C 12.586669 12.074053 9.691798 8.585292 8.361809 28 C 12.905840 12.177934 9.853834 8.844152 8.514015 29 C 11.980779 11.102970 8.849904 7.920188 7.527295 30 C 10.616614 9.799979 7.524133 6.552373 6.201280 31 C 14.302706 13.513423 11.209889 10.236609 9.869977 32 H 1.080558 3.136397 4.464448 4.894001 5.510622 33 H 3.150224 1.079874 2.880671 4.053925 4.431094 34 H 5.197128 5.480927 4.174465 2.767138 2.219657 35 H 7.490134 6.939124 6.342649 5.371271 3.809838 36 H 5.979200 4.909072 2.751990 2.176829 2.208760 37 H 9.266447 9.315645 7.002662 5.729705 5.880976 38 H 11.218084 11.004227 8.614072 7.404871 7.356909 39 H 13.434294 13.015115 10.615773 9.482708 9.295048 40 H 12.411972 11.377168 9.218727 8.392542 7.928368 41 H 9.945473 8.984410 6.793487 5.917839 5.503851 42 H 4.148003 2.668054 1.085291 2.174098 2.902365 43 H 3.892269 3.181474 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373878 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639683 3.739518 4.074947 3.652122 2.647955 22 C 3.120765 4.175550 4.701429 4.624042 3.882097 23 C 4.785568 5.663661 6.406512 6.685840 6.159131 24 C 4.868174 5.629302 6.071541 6.229811 5.779772 25 C 6.116052 6.703848 6.959582 7.137242 6.835650 26 C 7.166954 7.728158 8.093953 8.394791 8.127393 27 C 8.372656 8.832807 9.065706 9.361727 9.184395 28 C 8.669439 9.043906 9.054486 9.244672 9.139910 29 C 7.830749 8.192832 8.061791 8.124712 8.018819 30 C 6.527820 6.990421 6.956056 6.995195 6.788710 31 C 10.029764 10.332868 10.260054 10.452330 10.416209 32 H 5.678991 6.343372 7.039244 6.656096 5.813241 33 H 5.513162 6.108093 5.996171 4.905766 3.913852 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088484 2.159585 3.324216 36 H 3.478787 4.393330 4.393473 3.716293 2.719980 37 H 5.619817 6.447369 7.277666 7.658521 7.171686 38 H 7.203254 7.826042 8.373895 8.754059 8.435876 39 H 9.221546 9.674683 9.978414 10.340810 10.172256 40 H 8.333574 8.617133 8.309181 8.278348 8.238820 41 H 5.998252 6.449339 6.271843 6.162862 5.940908 42 H 4.301861 5.233564 5.253075 4.242995 2.943950 43 H 4.682500 5.873571 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127836 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336536 7.344902 9.049778 9.480735 10.914476 33 H 5.013456 6.460467 8.788290 8.611398 9.788181 34 H 2.957256 3.082342 4.330645 4.711498 6.048849 35 H 4.911969 5.352025 6.820755 6.401384 7.109097 36 H 1.084771 2.124515 4.474396 3.905404 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455433 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149337 6.477268 6.206921 7.349713 43 H 3.055406 4.069634 6.033434 6.079948 7.350408 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928502 13.250636 13.647952 12.780759 11.405861 33 H 11.075536 12.195833 12.177292 11.026027 9.778400 34 H 6.957578 8.235233 8.702322 8.003023 6.681349 35 H 8.180011 9.038610 8.959041 7.997400 7.017623 36 H 6.266676 7.325061 7.300058 6.200684 4.912001 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629494 9.736892 9.744163 8.637515 7.372450 43 H 8.475183 9.679278 9.902794 8.966650 7.654563 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093422 5.613460 6.080078 0.000000 35 H 10.079143 8.068063 6.990083 4.187498 0.000000 36 H 8.614025 6.907121 4.888414 3.966266 5.163324 37 H 6.629583 9.734656 9.760872 5.038971 7.636641 38 H 4.579474 11.774139 11.296468 6.834215 8.512129 39 H 2.673054 14.055451 13.177905 9.004550 9.927101 40 H 2.673625 13.260590 11.199750 8.624832 8.188742 41 H 4.594424 10.786816 8.888498 6.298033 6.382611 42 H 11.046236 5.198020 2.576387 4.787133 6.238438 43 H 11.257238 4.795940 3.547665 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630402 2.244215 0.000000 39 H 8.328805 4.695334 2.451466 0.000000 40 H 6.509408 6.336589 4.950424 4.296916 0.000000 41 H 4.093090 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479694 8.880004 10.713747 8.884022 43 H 3.190409 6.906001 8.539459 10.563544 9.380970 41 42 43 41 H 0.000000 42 H 6.534186 0.000000 43 H 6.999234 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196594 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0131510196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1921 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3432 1149. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001123 0.000000090 -0.000000415 2 9 0.000000686 0.000002013 -0.000000373 3 9 0.000001444 -0.000000199 0.000000562 4 8 -0.000000538 -0.000000073 -0.000000117 5 1 -0.000000507 -0.000000039 -0.000000231 6 7 0.000000768 -0.000000379 0.000000424 7 7 -0.000000059 -0.000000269 0.000000079 8 7 0.000000343 -0.000000653 0.000000316 9 7 -0.000000204 -0.000000197 0.000000129 10 7 -0.000000529 -0.000000277 -0.000000110 11 6 0.000000228 -0.000000160 0.000000172 12 6 0.000000877 -0.000000641 0.000000554 13 6 0.000000212 -0.000000862 0.000000351 14 6 0.000000085 -0.000000191 0.000000033 15 6 0.000000534 0.000000052 0.000000201 16 6 0.000000241 0.000000928 -0.000000291 17 6 0.000000697 0.000001405 -0.000000241 18 6 0.000001374 0.000001369 0.000000191 19 6 0.000001403 0.000000632 0.000000441 20 6 0.000001163 0.000000348 0.000000222 21 6 0.000000082 -0.000000273 0.000000072 22 6 -0.000000380 -0.000000134 -0.000000126 23 6 -0.000001202 0.000000181 -0.000000499 24 6 -0.000000773 -0.000000084 -0.000000292 25 6 -0.000000647 -0.000000132 -0.000000229 26 6 -0.000001179 0.000000065 -0.000000514 27 6 -0.000001167 -0.000000083 -0.000000471 28 6 -0.000000578 -0.000000191 -0.000000198 29 6 -0.000000034 -0.000000317 0.000000044 30 6 -0.000000100 -0.000000352 0.000000041 31 6 -0.000000518 -0.000000240 0.000000017 32 1 0.000000019 0.000000085 -0.000000013 33 1 0.000001244 -0.000000883 0.000000775 34 1 -0.000000158 0.000000895 -0.000000382 35 1 0.000001646 0.000001564 0.000000094 36 1 0.000000427 -0.000000588 0.000000373 37 1 -0.000001632 0.000000315 -0.000000746 38 1 -0.000001618 0.000000221 -0.000000689 39 1 -0.000001543 0.000000126 -0.000000618 40 1 0.000000345 -0.000000497 0.000000316 41 1 0.000000257 -0.000000415 0.000000237 42 1 0.000000607 -0.000000986 0.000000573 43 1 -0.000000193 -0.000001177 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000087 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.64D-11 DEPred=-6.41D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00231 0.00320 0.00383 0.00676 0.00902 Eigenvalues --- 0.01236 0.01421 0.01571 0.01680 0.01829 Eigenvalues --- 0.01886 0.01982 0.02004 0.02052 0.02121 Eigenvalues --- 0.02136 0.02148 0.02175 0.02186 0.02213 Eigenvalues --- 0.02229 0.02239 0.02267 0.02362 0.02449 Eigenvalues --- 0.02481 0.02559 0.02598 0.02642 0.02851 Eigenvalues --- 0.03226 0.03841 0.04584 0.05393 0.05688 Eigenvalues --- 0.05770 0.05952 0.06644 0.06824 0.07599 Eigenvalues --- 0.08081 0.08515 0.09235 0.10323 0.12484 Eigenvalues --- 0.13117 0.14606 0.15564 0.15828 0.15893 Eigenvalues --- 0.15965 0.16001 0.16002 0.16019 0.16095 Eigenvalues --- 0.16489 0.17518 0.19507 0.20476 0.21266 Eigenvalues --- 0.22015 0.22524 0.22883 0.22971 0.23985 Eigenvalues --- 0.24102 0.24313 0.24402 0.24713 0.24996 Eigenvalues --- 0.25414 0.25856 0.26230 0.27260 0.28728 Eigenvalues --- 0.29239 0.29856 0.30827 0.31907 0.32426 Eigenvalues --- 0.33199 0.34301 0.34415 0.34972 0.35147 Eigenvalues --- 0.35292 0.35348 0.35389 0.35441 0.35474 Eigenvalues --- 0.35535 0.35638 0.35768 0.35809 0.35970 Eigenvalues --- 0.36018 0.36249 0.36962 0.40842 0.42588 Eigenvalues --- 0.42766 0.43762 0.45058 0.46089 0.46646 Eigenvalues --- 0.46947 0.47895 0.48449 0.49559 0.49942 Eigenvalues --- 0.51560 0.51625 0.51820 0.53031 0.53971 Eigenvalues --- 0.54651 0.56621 0.57445 0.59159 0.60839 Eigenvalues --- 0.65031 0.68275 1.32961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.67811078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.30832175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12656 0.00000 0.00000 0.00001 0.00001 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00002 -0.00002 -2.86201 D48 0.29382 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26755 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00001 -0.00001 2.88825 D51 2.30849 -0.00000 0.00000 -0.00002 -0.00002 2.30847 D52 -0.81888 -0.00000 0.00000 -0.00002 -0.00002 -0.81889 D53 0.04937 0.00000 0.00000 0.00002 0.00002 0.04940 D54 3.05221 0.00000 0.00000 0.00002 0.00002 3.05223 D55 -2.50200 -0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50083 0.00000 0.00000 0.00001 0.00001 0.50085 D57 1.21319 0.00000 0.00000 0.00002 0.00002 1.21321 D58 -2.06716 0.00000 0.00000 0.00002 0.00002 -2.06714 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31512 -0.00000 0.00000 -0.00001 -0.00001 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48201 D69 0.49018 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75476 0.00000 0.00000 -0.00001 -0.00001 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00001 -0.00001 -0.24312 D75 -0.10104 -0.00000 0.00000 0.00001 0.00001 -0.10104 D76 3.01425 0.00000 0.00000 0.00001 0.00001 3.01426 D77 1.23577 -0.00000 0.00000 0.00000 0.00000 1.23577 D78 -1.93212 0.00000 0.00000 0.00001 0.00001 -1.93212 D79 -2.69642 -0.00000 0.00000 0.00000 0.00000 -2.69641 D80 0.41888 -0.00000 0.00000 0.00001 0.00001 0.41889 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00039 D85 -3.13144 -0.00000 0.00000 -0.00004 -0.00004 -3.13148 D86 0.01017 -0.00000 0.00000 -0.00004 -0.00004 0.01013 D87 0.01011 -0.00000 0.00000 -0.00004 -0.00004 0.01007 D88 -3.13146 -0.00000 0.00000 -0.00003 -0.00003 -3.13150 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000032 0.000004 NO Predicted change in Energy=-3.437429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714833 5.283723 7.309061 2 9 0 -1.130381 7.886332 3.768962 3 9 0 3.826263 9.716507 3.933250 4 8 0 3.137645 5.680847 4.877198 5 1 0 3.380817 5.430046 3.960005 6 7 0 5.335954 7.391605 0.973717 7 7 0 4.510251 5.992797 2.527539 8 7 0 5.002903 7.110384 3.114378 9 7 0 2.012583 7.549078 8.470225 10 7 0 -0.431839 9.366599 15.445774 11 6 0 4.730239 6.212082 1.245463 12 6 0 5.485301 7.930071 2.170489 13 6 0 4.930813 7.266215 4.557767 14 6 0 3.525326 6.992671 5.056348 15 6 0 2.377728 8.046681 4.914709 16 6 0 1.040002 7.523731 4.556925 17 6 0 0.084625 8.353369 4.103985 18 6 0 0.277548 9.784801 4.203551 19 6 0 1.553429 10.216493 4.185647 20 6 0 2.587026 9.398807 4.376364 21 6 0 3.030355 7.621050 6.288093 22 6 0 2.280750 6.932593 7.358752 23 6 0 1.075183 5.487422 8.887486 24 6 0 1.326184 6.745619 9.353967 25 6 0 0.940861 7.293133 10.667803 26 6 0 0.253406 6.519212 11.609364 27 6 0 -0.101812 7.047224 12.837620 28 6 0 0.228701 8.370373 13.146667 29 6 0 0.915453 9.153488 12.215176 30 6 0 1.265621 8.614963 10.988927 31 6 0 -0.136887 8.921822 14.418761 32 1 0 4.443824 5.496621 0.488041 33 1 0 5.924468 8.890463 2.396116 34 1 0 0.834943 6.468747 4.676342 35 1 0 -0.580566 10.403757 4.459149 36 1 0 3.635181 8.426703 6.690383 37 1 0 0.561154 4.674032 9.376898 38 1 0 -0.009876 5.491666 11.387345 39 1 0 -0.634166 6.439741 13.560155 40 1 0 1.171400 10.179018 12.455062 41 1 0 1.797435 9.215148 10.261708 42 1 0 5.269823 8.266248 4.808492 43 1 0 5.592496 6.534116 5.027338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958508 5.286289 0.000000 4 O 2.845358 4.930354 4.201403 0.000000 5 H 3.743406 5.140112 4.309628 0.981466 0.000000 6 N 7.595543 7.061985 4.055018 4.795458 4.072861 7 N 5.583914 6.078102 4.038550 2.739024 1.908997 8 N 5.634134 6.216731 2.974376 2.937736 2.483905 9 N 2.562965 5.665142 5.345215 4.203081 5.167634 10 N 9.353297 11.790975 12.279742 11.748225 12.726181 11 C 6.835331 6.596819 4.508034 4.001007 3.130696 12 C 6.901051 6.806193 3.008502 4.230456 3.725768 13 C 4.673588 6.143682 2.759345 2.414721 2.476151 14 C 3.357545 4.912392 2.961620 1.379591 1.914327 15 C 3.715682 3.693951 2.418643 2.485166 2.960477 16 C 3.612103 2.337290 3.600069 2.810499 3.196756 17 C 4.727877 1.344100 3.985869 4.130516 4.408110 18 C 5.654175 2.403189 3.559650 5.047415 5.352896 19 C 5.840718 3.578563 2.340826 4.853871 5.128386 20 C 5.127899 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871152 3.251107 2.401358 3.216102 22 C 1.743991 5.043018 4.676843 2.908479 3.875471 23 C 1.715246 6.067831 7.070931 4.513710 5.440524 24 C 2.543585 6.207111 6.667890 4.945361 5.920057 25 C 3.989726 7.227444 7.717026 6.399722 7.376926 26 C 4.706889 8.078105 9.050455 7.371821 8.335447 27 C 6.080715 9.165294 10.091712 8.702264 9.672436 28 C 6.768577 9.488032 9.982063 9.169494 10.147715 29 C 6.299527 8.782349 8.796596 8.416846 9.385621 30 C 4.984011 7.641965 7.586360 7.033260 8.001468 31 C 8.198321 10.746046 11.237617 10.595656 11.573777 32 H 7.349765 6.895428 5.482544 4.583093 3.631660 33 H 7.407201 7.256988 2.729028 4.921766 4.570601 34 H 3.018228 2.587544 4.477514 2.442041 2.841393 35 H 6.293298 2.667599 4.490994 6.025424 6.378049 36 H 3.734813 5.615807 3.049900 3.327898 4.061972 37 H 2.445127 6.680502 8.106836 5.281977 6.153437 38 H 4.432862 8.064101 9.387693 7.233582 8.164924 39 H 6.777193 9.909911 11.104501 9.497170 10.454782 40 H 7.123240 9.273777 8.937757 9.029047 9.979992 41 H 4.917423 7.245248 6.664600 6.578784 7.519678 42 H 5.271267 6.495196 2.225571 3.351895 3.511740 43 H 4.669691 6.972021 3.800556 2.603248 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201660 6.631430 6.149761 0.000000 10 N 15.703772 14.236839 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435247 12 C 1.320800 2.198008 1.339970 7.203582 14.605113 13 C 3.609055 2.433165 1.453565 4.889111 12.317400 14 C 4.483904 2.892179 2.443018 3.775253 11.368151 15 C 4.971080 3.803245 3.318039 3.608689 10.979034 16 C 5.595717 4.301720 4.237498 4.032427 11.141342 17 C 6.188701 5.257722 5.168538 4.840244 11.398664 18 C 6.461168 5.924870 5.537850 5.119894 11.272342 19 C 5.709989 5.415877 4.763864 5.067893 11.465342 20 C 4.812845 4.326413 3.558926 4.528927 11.473727 21 C 5.797501 4.356955 3.771497 2.408888 9.944690 22 C 7.093211 5.403195 5.045437 1.298976 8.870312 23 C 9.187373 7.245966 7.168666 2.302879 7.767256 24 C 9.312580 7.570016 7.251468 1.377567 6.860779 25 C 10.644334 8.983057 8.578334 2.458342 5.386331 26 C 11.819913 10.043773 9.750487 3.742930 4.826512 27 C 13.055271 11.343752 10.981964 4.878183 3.505835 28 C 13.237172 11.694033 11.181565 5.072068 2.591268 29 C 12.207189 10.805686 10.183616 4.219299 3.506761 30 C 10.879735 9.433899 8.845312 2.835123 4.828024 31 C 14.596670 13.098712 12.549416 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592949 16.201315 33 H 2.148521 3.227035 2.129288 7.348262 14.523185 34 H 5.900864 4.283896 4.497034 4.116734 11.224213 35 H 7.498434 7.007432 6.620411 5.564382 11.036473 36 H 6.053455 4.900909 4.048601 2.563374 9.699532 37 H 10.039789 8.015499 8.055067 3.345832 7.735468 38 H 11.858808 9.958858 9.807660 4.102789 5.627077 39 H 13.963052 12.181273 11.888674 5.843227 3.487547 40 H 12.527349 11.279543 10.552029 4.848000 3.489234 41 H 10.105108 8.806832 8.111066 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953002 12.119054 43 H 4.151258 2.777278 2.083056 5.069457 12.363631 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612257 1.516181 0.000000 15 C 4.728998 4.147450 2.693469 1.564602 0.000000 16 C 5.128748 5.061707 3.899324 2.590035 1.480202 17 C 5.859862 5.751946 4.987320 3.820591 2.451459 18 C 6.429702 5.890166 5.302983 4.367072 2.817369 19 C 5.896788 4.974756 4.499926 3.878083 2.432917 20 C 4.954909 3.927221 3.173987 2.670631 1.470328 21 C 5.504808 4.803843 2.594547 1.468690 1.579008 22 C 6.625061 6.179173 3.870356 2.617947 2.687740 23 C 8.502063 8.398435 6.064360 4.790261 4.901978 24 C 8.810226 8.384720 6.022284 4.833921 4.743999 25 C 10.213156 9.657224 7.297464 6.185319 5.977501 26 C 11.293662 10.883731 8.494773 7.339730 7.187789 27 C 12.586671 12.074060 9.691813 8.585296 8.361792 28 C 12.905840 12.177938 9.853843 8.844154 8.514002 29 C 11.980779 11.102972 8.849905 7.920188 7.527289 30 C 10.616614 9.799980 7.524132 6.552373 6.201278 31 C 14.302706 13.513428 11.209899 10.236612 9.869963 32 H 1.080558 3.136397 4.464448 4.894000 5.510622 33 H 3.150224 1.079874 2.880671 4.053928 4.431099 34 H 5.197127 5.480930 4.174466 2.767139 2.219658 35 H 7.490165 6.939152 6.342649 5.371266 3.809835 36 H 5.979201 4.909075 2.751989 2.176829 2.208761 37 H 9.266450 9.315650 7.002668 5.729708 5.880972 38 H 11.218087 11.004237 8.614092 7.404877 7.356887 39 H 13.434296 13.015124 10.615792 9.482713 9.295026 40 H 12.411971 11.377167 9.218724 8.392541 7.928368 41 H 9.945472 8.984409 6.793478 5.917836 5.503858 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412188 1.447802 0.000000 19 C 2.766301 2.373875 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739511 4.074934 3.652111 2.647955 22 C 3.120759 4.175534 4.701405 4.624024 3.882094 23 C 4.785556 5.663633 6.406477 6.685815 6.159125 24 C 4.868159 5.629267 6.071496 6.229779 5.779763 25 C 6.116031 6.703801 6.959523 7.137200 6.835636 26 C 7.166915 7.728087 8.093869 8.394732 8.127369 27 C 8.372616 8.832732 9.065616 9.361663 9.184369 28 C 8.669410 9.043846 9.054409 9.244617 9.139890 29 C 7.830736 8.192794 8.061738 8.124674 8.018809 30 C 6.527812 6.990394 6.956015 6.995166 6.788704 31 C 10.029733 10.332803 10.259972 10.452271 10.416187 32 H 5.678997 6.343396 7.039273 6.656115 5.813245 33 H 5.513172 6.108113 5.996196 4.905788 3.913862 34 H 1.081342 2.107693 3.395650 3.847415 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478787 4.393322 4.393457 3.716281 2.719981 37 H 5.619805 6.447341 7.277631 7.658496 7.171680 38 H 7.203205 7.825958 8.373800 8.753992 8.435846 39 H 9.221498 9.674595 9.978312 10.340737 10.172225 40 H 8.333569 8.617109 8.309141 8.278320 8.238816 41 H 5.998262 6.449336 6.271829 6.162853 5.940914 42 H 4.301861 5.233564 5.253073 4.242991 2.943947 43 H 4.682503 5.873577 6.284446 5.530136 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336537 7.344902 9.049779 9.480735 10.914476 33 H 5.013460 6.460472 8.788296 8.611403 9.788187 34 H 2.957259 3.082343 4.330641 4.711492 6.048838 35 H 4.911949 5.351991 6.820705 6.401321 7.109016 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477274 6.206927 7.349720 43 H 3.055404 4.069636 6.033443 6.079957 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647950 12.780758 11.405860 33 H 11.075545 12.195843 12.177298 11.026030 9.778402 34 H 6.957552 8.235206 8.702306 8.003020 6.681352 35 H 8.179900 9.038490 8.958936 7.997324 7.017562 36 H 6.266682 7.325067 7.300061 6.200684 4.911999 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736908 9.744173 8.637517 7.372449 43 H 8.475209 9.679304 9.902810 8.966652 7.654561 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093402 5.613459 6.080082 0.000000 35 H 10.079030 8.068097 6.990109 4.187499 0.000000 36 H 8.614028 6.907122 4.888418 3.966269 5.163300 37 H 6.629583 9.734658 9.760878 5.038967 7.636591 38 H 4.579474 11.774138 11.296480 6.834177 8.512005 39 H 2.673054 14.055449 13.177917 9.004514 9.926964 40 H 2.673625 13.260588 11.199751 8.624836 8.188682 41 H 4.594424 10.786816 8.888496 6.298050 6.382583 42 H 11.046247 5.198020 2.576385 4.787132 6.238432 43 H 11.257256 4.795942 3.547662 4.770931 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630411 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093082 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479700 8.880025 10.713768 8.884019 43 H 3.190405 6.906011 8.539495 10.563579 9.380964 41 42 43 41 H 0.000000 42 H 6.534176 0.000000 43 H 6.999218 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139013810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000045 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1973 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2464 1662. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001071 0.000000066 -0.000000505 2 9 0.000000572 0.000001951 -0.000000475 3 9 0.000001315 -0.000000256 0.000000614 4 8 -0.000000494 -0.000000097 -0.000000334 5 1 -0.000000543 -0.000000009 -0.000000085 6 7 0.000000871 -0.000000286 0.000000272 7 7 -0.000000010 -0.000000212 0.000000053 8 7 0.000000368 -0.000000625 0.000000323 9 7 -0.000000303 -0.000000166 -0.000000054 10 7 -0.000000410 -0.000000409 -0.000000232 11 6 0.000000120 -0.000000315 0.000000296 12 6 0.000000792 -0.000000695 0.000000692 13 6 0.000000190 -0.000000742 0.000000293 14 6 -0.000000095 -0.000000512 0.000000229 15 6 0.000000571 0.000000392 -0.000000049 16 6 0.000000303 0.000000896 -0.000000078 17 6 0.000000710 0.000001333 -0.000000118 18 6 0.000001348 0.000001174 0.000000050 19 6 0.000001602 0.000000942 0.000000246 20 6 0.000001221 0.000000119 0.000000520 21 6 0.000000213 -0.000000213 0.000000175 22 6 -0.000000358 -0.000000192 -0.000000062 23 6 -0.000001173 0.000000208 -0.000000587 24 6 -0.000000709 -0.000000032 -0.000000239 25 6 -0.000000708 -0.000000053 -0.000000239 26 6 -0.000001127 0.000000050 -0.000000524 27 6 -0.000001121 0.000000016 -0.000000397 28 6 -0.000000578 -0.000000291 -0.000000164 29 6 -0.000000080 -0.000000301 0.000000074 30 6 -0.000000181 -0.000000359 0.000000002 31 6 -0.000000614 -0.000000100 0.000000104 32 1 0.000000042 0.000000100 -0.000000059 33 1 0.000001242 -0.000000894 0.000000766 34 1 -0.000000162 0.000000991 -0.000000410 35 1 0.000001578 0.000001653 0.000000062 36 1 0.000000360 -0.000000577 0.000000385 37 1 -0.000001621 0.000000276 -0.000000732 38 1 -0.000001558 0.000000191 -0.000000654 39 1 -0.000001473 0.000000093 -0.000000588 40 1 0.000000316 -0.000000506 0.000000297 41 1 0.000000220 -0.000000404 0.000000227 42 1 0.000000603 -0.000001010 0.000000593 43 1 -0.000000167 -0.000001194 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000044 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 125 172 DE= 2.46D-11 DEPred=-3.44D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00229 0.00283 0.00389 0.00647 0.00899 Eigenvalues --- 0.01233 0.01419 0.01570 0.01675 0.01829 Eigenvalues --- 0.01889 0.01977 0.02006 0.02049 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02267 0.02362 0.02449 Eigenvalues --- 0.02486 0.02560 0.02598 0.02640 0.02842 Eigenvalues --- 0.03107 0.03837 0.04647 0.05368 0.05687 Eigenvalues --- 0.05757 0.05954 0.06644 0.06825 0.07601 Eigenvalues --- 0.08081 0.08520 0.09237 0.10323 0.12494 Eigenvalues --- 0.13123 0.14628 0.15574 0.15827 0.15895 Eigenvalues --- 0.15966 0.16001 0.16002 0.16019 0.16098 Eigenvalues --- 0.16500 0.17518 0.19461 0.20473 0.21265 Eigenvalues --- 0.22017 0.22546 0.22884 0.22948 0.23982 Eigenvalues --- 0.24101 0.24315 0.24400 0.24714 0.24996 Eigenvalues --- 0.25413 0.25855 0.26234 0.27325 0.28791 Eigenvalues --- 0.29270 0.29857 0.30868 0.31910 0.32467 Eigenvalues --- 0.33199 0.34305 0.34417 0.34972 0.35153 Eigenvalues --- 0.35289 0.35352 0.35392 0.35441 0.35475 Eigenvalues --- 0.35536 0.35637 0.35773 0.35812 0.35981 Eigenvalues --- 0.36024 0.36260 0.36962 0.40812 0.42575 Eigenvalues --- 0.42766 0.43792 0.45061 0.46088 0.46639 Eigenvalues --- 0.46940 0.47889 0.48450 0.49559 0.50119 Eigenvalues --- 0.51585 0.51654 0.51819 0.53040 0.53978 Eigenvalues --- 0.54693 0.56698 0.57469 0.59153 0.60839 Eigenvalues --- 0.65054 0.68275 1.32993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.80028198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.29137446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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2.10206 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 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2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29380 -0.00000 0.00000 0.00001 0.00001 0.29381 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26756 D50 2.88825 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30847 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81888 D53 0.04940 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05223 -0.00000 0.00000 -0.00001 -0.00001 3.05222 D55 -2.50199 0.00000 0.00000 -0.00001 -0.00001 -2.50199 D56 0.50085 -0.00000 0.00000 -0.00001 -0.00001 0.50084 D57 1.21321 -0.00000 0.00000 -0.00001 -0.00001 1.21320 D58 -2.06714 -0.00000 0.00000 -0.00001 -0.00001 -2.06715 D59 -0.20896 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.270573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714826 5.283726 7.309060 2 9 0 -1.130374 7.886332 3.768936 3 9 0 3.826272 9.716508 3.933263 4 8 0 3.137640 5.680849 4.877200 5 1 0 3.380812 5.430047 3.960008 6 7 0 5.335954 7.391606 0.973722 7 7 0 4.510247 5.992797 2.527543 8 7 0 5.002901 7.110382 3.114383 9 7 0 2.012577 7.549081 8.470225 10 7 0 -0.431822 9.366588 15.445786 11 6 0 4.730236 6.212083 1.245467 12 6 0 5.485301 7.930070 2.170495 13 6 0 4.930811 7.266213 4.557772 14 6 0 3.525323 6.992671 5.056351 15 6 0 2.377726 8.046684 4.914708 16 6 0 1.040001 7.523734 4.556920 17 6 0 0.084630 8.353370 4.103966 18 6 0 0.277553 9.784802 4.203522 19 6 0 1.553435 10.216495 4.185628 20 6 0 2.587029 9.398808 4.376362 21 6 0 3.030351 7.621053 6.288094 22 6 0 2.280743 6.932596 7.358753 23 6 0 1.075176 5.487425 8.887485 24 6 0 1.326178 6.745621 9.353968 25 6 0 0.940858 7.293134 10.667806 26 6 0 0.253417 6.519207 11.609371 27 6 0 -0.101796 7.047217 12.837630 28 6 0 0.228707 8.370368 13.146674 29 6 0 0.915445 9.153489 12.215177 30 6 0 1.265609 8.614967 10.988926 31 6 0 -0.136876 8.921815 14.418771 32 1 0 4.443820 5.496624 0.488044 33 1 0 5.924471 8.890461 2.396123 34 1 0 0.834940 6.468751 4.676343 35 1 0 -0.580563 10.403761 4.459105 36 1 0 3.635176 8.426706 6.690384 37 1 0 0.561147 4.674035 9.376897 38 1 0 -0.009856 5.491658 11.387356 39 1 0 -0.634139 6.439730 13.560170 40 1 0 1.171385 10.179021 12.455061 41 1 0 1.797413 9.215156 10.261703 42 1 0 5.269824 8.266244 4.808499 43 1 0 5.592491 6.534110 5.027342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234615 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845356 4.930349 4.201402 0.000000 5 H 3.743404 5.140101 4.309628 0.981466 0.000000 6 N 7.595541 7.061966 4.055021 4.795458 4.072861 7 N 5.583912 6.078086 4.038551 2.739024 1.908996 8 N 5.634131 6.216719 2.974376 2.937736 2.483905 9 N 2.562965 5.665156 5.345209 4.203081 5.167633 10 N 9.353297 11.791013 12.279740 11.748223 12.726180 11 C 6.835328 6.596798 4.508036 4.001007 3.130696 12 C 6.901048 6.806179 3.008503 4.230456 3.725767 13 C 4.673586 6.143677 2.759341 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715682 3.693951 2.418642 2.485166 2.960477 16 C 3.612104 2.337290 3.600071 2.810497 3.196752 17 C 4.727883 1.344100 3.985871 4.130512 4.408101 18 C 5.654185 2.403188 3.559650 5.047412 5.352888 19 C 5.840727 3.578565 2.340825 4.853871 5.128382 20 C 5.127900 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676837 2.908478 3.875470 23 C 1.715246 6.067846 7.070926 4.513708 5.440522 24 C 2.543586 6.207129 6.667884 4.945360 5.920056 25 C 3.989726 7.227468 7.717021 6.399721 7.376925 26 C 4.706889 8.078139 9.050451 7.371819 8.335444 27 C 6.080715 9.165332 10.091709 8.702262 9.672434 28 C 6.768577 9.488064 9.982059 9.169493 10.147713 29 C 6.299528 8.782372 8.796590 8.416845 9.385621 30 C 4.984011 7.641983 7.586354 7.033259 8.001468 31 C 8.198321 10.746081 11.237613 10.595655 11.573776 32 H 7.349763 6.895404 5.482547 4.583093 3.631660 33 H 7.407199 7.256977 2.729027 4.921765 4.570601 34 H 3.018226 2.587543 4.477517 2.442040 2.841392 35 H 6.293315 2.667598 4.490993 6.025424 6.378042 36 H 3.734813 5.615811 3.049889 3.327899 4.061972 37 H 2.445127 6.680518 8.106832 5.281975 6.153434 38 H 4.432861 8.064140 9.387691 7.233579 8.164921 39 H 6.777193 9.909953 11.104498 9.497167 10.454779 40 H 7.123241 9.273796 8.937751 9.029047 9.979993 41 H 4.917424 7.245256 6.664591 6.578785 7.519679 42 H 5.271264 6.495195 2.225567 3.351894 3.511739 43 H 4.669688 6.972016 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703772 14.236837 13.663462 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605112 13 C 3.609055 2.433165 1.453565 4.889110 12.317397 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971077 3.803243 3.318038 3.608690 10.979040 16 C 5.595711 4.301714 4.237493 4.032431 11.141354 17 C 6.188685 5.257709 5.168528 4.840256 11.398694 18 C 6.461147 5.924855 5.537839 5.119914 11.272384 19 C 5.709973 5.415867 4.763856 5.067907 11.465372 20 C 4.812838 4.326409 3.558922 4.528929 11.473738 21 C 5.797499 4.356955 3.771496 2.408888 9.944691 22 C 7.093209 5.403193 5.045436 1.298976 8.870313 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819911 10.043770 9.750483 3.742930 4.826511 27 C 13.055269 11.343749 10.981961 4.878183 3.505835 28 C 13.237171 11.694032 11.181563 5.072068 2.591268 29 C 12.207188 10.805685 10.183616 4.219300 3.506762 30 C 10.879734 9.433899 8.845313 2.835124 4.828024 31 C 14.596669 13.098710 12.549414 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201314 33 H 2.148521 3.227035 2.129287 7.348260 14.523184 34 H 5.900863 4.283895 4.497033 4.116732 11.224218 35 H 7.498410 7.007416 6.620400 5.564410 11.036531 36 H 6.053454 4.900909 4.048600 2.563374 9.699532 37 H 10.039786 8.015496 8.055063 3.345831 7.735468 38 H 11.858805 9.958854 9.807655 4.102789 5.627077 39 H 13.963049 12.181269 11.888670 5.843227 3.487547 40 H 12.527349 11.279543 10.552030 4.848000 3.489235 41 H 10.105108 8.806833 8.111068 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119051 43 H 4.151258 2.777277 2.083056 5.069457 12.363627 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564603 0.000000 16 C 5.128741 5.061702 3.899323 2.590035 1.480202 17 C 5.859845 5.751934 4.987316 3.820589 2.451459 18 C 6.429681 5.890150 5.302980 4.367072 2.817369 19 C 5.896773 4.974744 4.499925 3.878085 2.432919 20 C 4.954903 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502061 8.398432 6.064357 4.790258 4.901979 24 C 8.810224 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297462 6.185318 5.977504 26 C 11.293660 10.883728 8.494768 7.339728 7.187794 27 C 12.586669 12.074057 9.691808 8.585294 8.361798 28 C 12.905839 12.177937 9.853841 8.844153 8.514007 29 C 11.980778 11.102971 8.849906 7.920188 7.527292 30 C 10.616613 9.799980 7.524133 6.552373 6.201280 31 C 14.302705 13.513426 11.209896 10.236611 9.869969 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197126 5.480929 4.174465 2.767139 2.219657 35 H 7.490142 6.939135 6.342649 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266447 9.315647 7.002664 5.729705 5.880973 38 H 11.218084 11.004232 8.614085 7.404874 7.356893 39 H 13.434294 13.015120 10.615786 9.482711 9.295033 40 H 12.411971 11.377168 9.218726 8.392542 7.928369 41 H 9.945472 8.984409 6.793482 5.917837 5.503857 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652118 2.647955 22 C 3.120761 4.175542 4.701418 4.624034 3.882095 23 C 4.785560 5.663646 6.406494 6.685828 6.159127 24 C 4.868164 5.629282 6.071518 6.229795 5.779767 25 C 6.116038 6.703821 6.959551 7.137221 6.835642 26 C 7.166928 7.728115 8.093905 8.394758 8.127378 27 C 8.372629 8.832762 9.065656 9.361691 9.184379 28 C 8.669421 9.043872 9.054445 9.244644 9.139898 29 C 7.830741 8.192813 8.061767 8.124695 8.018815 30 C 6.527816 6.990409 6.956039 6.995184 6.788708 31 C 10.029744 10.332831 10.260011 10.452300 10.416197 32 H 5.678989 6.343377 7.039250 6.656098 5.813238 33 H 5.513168 6.108103 5.996183 4.905777 3.913857 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393466 3.716288 2.719981 37 H 5.619809 6.447354 7.277649 7.658510 7.171682 38 H 7.203221 7.825989 8.373839 8.754020 8.435856 39 H 9.221514 9.674629 9.978355 10.340768 10.172237 40 H 8.333573 8.617124 8.309166 8.278339 8.238820 41 H 5.998260 6.449344 6.271845 6.162865 5.940914 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727441 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049777 9.480733 10.914474 33 H 5.013458 6.460470 8.788293 8.611401 9.788185 34 H 2.957257 3.082340 4.330639 4.711491 6.048839 35 H 4.911961 5.352010 6.820732 6.401354 7.109056 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853122 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143075 42 H 2.760564 4.149339 6.477270 6.206925 7.349718 43 H 3.055406 4.069636 6.033439 6.079955 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780757 11.405859 33 H 11.075542 12.195840 12.177297 11.026030 9.778402 34 H 6.957557 8.235212 8.702309 8.003020 6.681349 35 H 8.179950 9.038545 8.958987 7.997366 7.017599 36 H 6.266680 7.325066 7.300060 6.200684 4.912000 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629504 9.736903 9.744170 8.637517 7.372450 43 H 8.475202 9.679297 9.902806 8.966653 7.654564 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093407 5.613457 6.080082 0.000000 35 H 10.079086 8.068070 6.990095 4.187498 0.000000 36 H 8.614028 6.907121 4.888416 3.966267 5.163314 37 H 6.629583 9.734655 9.760875 5.038966 7.636618 38 H 4.579475 11.774136 11.296476 6.834186 8.512058 39 H 2.673054 14.055448 13.177913 9.004523 9.927024 40 H 2.673625 13.260588 11.199752 8.624834 8.188720 41 H 4.594424 10.786815 8.888497 6.298043 6.382609 42 H 11.046244 5.198020 2.576386 4.787132 6.238436 43 H 11.257252 4.795942 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630408 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509407 6.336589 4.950424 4.296916 0.000000 41 H 4.093085 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880017 10.713761 8.884021 43 H 3.190409 6.906007 8.539484 10.563569 9.380968 41 42 43 41 H 0.000000 42 H 6.534180 0.000000 43 H 6.999226 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137392405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000012 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3314 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3218 1086. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001079 0.000000148 -0.000000392 2 9 0.000000628 0.000001991 -0.000000383 3 9 0.000001436 -0.000000208 0.000000586 4 8 -0.000000534 -0.000000042 -0.000000107 5 1 -0.000000494 -0.000000060 -0.000000235 6 7 0.000000762 -0.000000406 0.000000469 7 7 -0.000000072 -0.000000315 0.000000073 8 7 0.000000388 -0.000000613 0.000000317 9 7 -0.000000206 -0.000000195 -0.000000023 10 7 -0.000000535 -0.000000236 0.000000003 11 6 0.000000254 -0.000000153 0.000000138 12 6 0.000000843 -0.000000621 0.000000529 13 6 0.000000153 -0.000000844 0.000000379 14 6 0.000000047 -0.000000186 0.000000036 15 6 0.000000498 0.000000114 0.000000211 16 6 0.000000269 0.000000919 -0.000000281 17 6 0.000000784 0.000001422 -0.000000258 18 6 0.000001365 0.000001367 0.000000171 19 6 0.000001415 0.000000601 0.000000436 20 6 0.000001151 0.000000313 0.000000232 21 6 0.000000090 -0.000000270 0.000000112 22 6 -0.000000357 -0.000000109 -0.000000142 23 6 -0.000001218 0.000000109 -0.000000491 24 6 -0.000000772 -0.000000081 -0.000000273 25 6 -0.000000654 -0.000000115 -0.000000228 26 6 -0.000001210 0.000000040 -0.000000415 27 6 -0.000001107 0.000000103 -0.000000408 28 6 -0.000000595 -0.000000161 -0.000000097 29 6 -0.000000142 -0.000000421 0.000000176 30 6 -0.000000119 -0.000000264 0.000000085 31 6 -0.000000426 -0.000000406 -0.000000383 32 1 0.000000030 0.000000086 -0.000000007 33 1 0.000001244 -0.000000880 0.000000773 34 1 -0.000000156 0.000000933 -0.000000393 35 1 0.000001649 0.000001584 0.000000112 36 1 0.000000418 -0.000000631 0.000000356 37 1 -0.000001646 0.000000286 -0.000000723 38 1 -0.000001611 0.000000199 -0.000000697 39 1 -0.000001513 0.000000118 -0.000000650 40 1 0.000000342 -0.000000523 0.000000283 41 1 0.000000253 -0.000000410 0.000000220 42 1 0.000000612 -0.000001002 0.000000566 43 1 -0.000000184 -0.000001183 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000063 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.32D-11 DEPred=-5.27D-12 R= 2.50D+00 Trust test= 2.50D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00229 0.00283 0.00389 0.00647 0.00899 Eigenvalues --- 0.01233 0.01419 0.01570 0.01675 0.01829 Eigenvalues --- 0.01889 0.01977 0.02006 0.02049 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02267 0.02362 0.02449 Eigenvalues --- 0.02486 0.02560 0.02598 0.02640 0.02842 Eigenvalues --- 0.03107 0.03837 0.04647 0.05368 0.05687 Eigenvalues --- 0.05757 0.05954 0.06644 0.06825 0.07601 Eigenvalues --- 0.08081 0.08520 0.09237 0.10323 0.12494 Eigenvalues --- 0.13123 0.14628 0.15574 0.15827 0.15895 Eigenvalues --- 0.15966 0.16001 0.16002 0.16019 0.16098 Eigenvalues --- 0.16500 0.17518 0.19461 0.20473 0.21265 Eigenvalues --- 0.22017 0.22546 0.22884 0.22948 0.23982 Eigenvalues --- 0.24101 0.24315 0.24400 0.24714 0.24996 Eigenvalues --- 0.25413 0.25855 0.26234 0.27325 0.28791 Eigenvalues --- 0.29270 0.29857 0.30868 0.31910 0.32467 Eigenvalues --- 0.33199 0.34305 0.34417 0.34972 0.35153 Eigenvalues --- 0.35289 0.35352 0.35392 0.35441 0.35475 Eigenvalues --- 0.35536 0.35637 0.35773 0.35812 0.35981 Eigenvalues --- 0.36024 0.36260 0.36962 0.40812 0.42575 Eigenvalues --- 0.42766 0.43792 0.45061 0.46088 0.46639 Eigenvalues --- 0.46940 0.47889 0.48450 0.49559 0.50119 Eigenvalues --- 0.51585 0.51654 0.51819 0.53040 0.53978 Eigenvalues --- 0.54693 0.56698 0.57469 0.59153 0.60839 Eigenvalues --- 0.65054 0.68275 1.32993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.79403378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.29137405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 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2.45189 0.00000 0.00000 0.00001 0.00001 2.45190 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00002 -0.00002 -2.86202 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26757 D50 2.88826 -0.00000 0.00000 -0.00001 -0.00001 2.88825 D51 2.30849 -0.00000 0.00000 -0.00002 -0.00002 2.30847 D52 -0.81888 -0.00000 0.00000 -0.00002 -0.00002 -0.81890 D53 0.04938 0.00000 0.00000 0.00002 0.00002 0.04941 D54 3.05222 0.00000 0.00000 0.00002 0.00002 3.05224 D55 -2.50199 -0.00000 0.00000 0.00001 0.00001 -2.50198 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50085 D57 1.21320 0.00000 0.00000 0.00002 0.00002 1.21322 D58 -2.06715 0.00000 0.00000 0.00002 0.00002 -2.06713 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 -0.00000 0.00000 0.00001 0.00001 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03897 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00001 0.00001 0.48201 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00001 0.00001 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00001 -0.00001 2.68275 D73 2.75475 0.00000 0.00000 -0.00001 -0.00001 2.75474 D74 -0.24312 -0.00000 0.00000 -0.00001 -0.00001 -0.24312 D75 -0.10104 -0.00000 0.00000 0.00001 0.00001 -0.10103 D76 3.01426 0.00000 0.00000 0.00002 0.00002 3.01428 D77 1.23577 -0.00000 0.00000 0.00001 0.00001 1.23578 D78 -1.93212 0.00000 0.00000 0.00001 0.00001 -1.93210 D79 -2.69641 -0.00000 0.00000 0.00001 0.00001 -2.69640 D80 0.41889 -0.00000 0.00000 0.00001 0.00001 0.41890 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13147 -0.00000 0.00000 -0.00004 -0.00004 -3.13151 D86 0.01014 -0.00000 0.00000 -0.00004 -0.00004 0.01010 D87 0.01008 -0.00000 0.00000 -0.00004 -0.00004 0.01004 D88 -3.13149 -0.00000 0.00000 -0.00004 -0.00004 -3.13153 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000034 0.000004 NO Predicted change in Energy=-2.596507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714866 5.283713 7.309070 2 9 0 -1.130388 7.886331 3.769005 3 9 0 3.826256 9.716507 3.933239 4 8 0 3.137654 5.680846 4.877195 5 1 0 3.380824 5.430044 3.960002 6 7 0 5.335939 7.391608 0.973704 7 7 0 4.510250 5.992796 2.527532 8 7 0 5.002901 7.110385 3.114367 9 7 0 2.012594 7.549075 8.470224 10 7 0 -0.431876 9.366613 15.445752 11 6 0 4.730230 6.212081 1.245454 12 6 0 5.485289 7.930074 2.170475 13 6 0 4.930817 7.266218 4.557756 14 6 0 3.525333 6.992670 5.056344 15 6 0 2.377734 8.046678 4.914713 16 6 0 1.040004 7.523728 4.556941 17 6 0 0.084622 8.353367 4.104017 18 6 0 0.277544 9.784799 4.203589 19 6 0 1.553425 10.216491 4.185670 20 6 0 2.587025 9.398805 4.376370 21 6 0 3.030369 7.621046 6.288093 22 6 0 2.280769 6.932588 7.358755 23 6 0 1.075210 5.487413 8.887492 24 6 0 1.326198 6.745614 9.353968 25 6 0 0.940866 7.293133 10.667800 26 6 0 0.253381 6.519221 11.609348 27 6 0 -0.101846 7.047237 12.837600 28 6 0 0.228685 8.370379 13.146654 29 6 0 0.915465 9.153484 12.215176 30 6 0 1.265643 8.614956 10.988931 31 6 0 -0.136915 8.921833 14.418743 32 1 0 4.443815 5.496619 0.488034 33 1 0 5.924454 8.890469 2.396099 34 1 0 0.834949 6.468742 4.676353 35 1 0 -0.580566 10.403753 4.459204 36 1 0 3.635196 8.426700 6.690381 37 1 0 0.561189 4.674021 9.376907 38 1 0 -0.009917 5.491681 11.387322 39 1 0 -0.634223 6.439762 13.560125 40 1 0 1.171426 10.179009 12.455068 41 1 0 1.797479 9.215134 10.261722 42 1 0 5.269826 8.266252 4.808479 43 1 0 5.592505 6.534121 5.027325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234611 0.000000 3 F 5.958513 5.286287 0.000000 4 O 2.845357 4.930358 4.201403 0.000000 5 H 3.743406 5.140122 4.309627 0.981466 0.000000 6 N 7.595542 7.061999 4.055015 4.795456 4.072859 7 N 5.583913 6.078119 4.038550 2.739024 1.908996 8 N 5.634132 6.216741 2.974376 2.937736 2.483904 9 N 2.562965 5.665116 5.345219 4.203082 5.167635 10 N 9.353297 11.790911 12.279742 11.748226 12.726182 11 C 6.835330 6.596837 4.508032 4.001006 3.130695 12 C 6.901049 6.806203 3.008499 4.230455 3.725766 13 C 4.673585 6.143686 2.759347 2.414721 2.476151 14 C 3.357544 4.912394 2.961623 1.379591 1.914327 15 C 3.715685 3.693952 2.418644 2.485165 2.960479 16 C 3.612108 2.337290 3.600067 2.810500 3.196761 17 C 4.727879 1.344100 3.985868 4.130518 4.408118 18 C 5.654175 2.403189 3.559650 5.047416 5.352903 19 C 5.840719 3.578562 2.340826 4.853871 5.128390 20 C 5.127902 4.059019 1.353881 3.791733 4.068727 21 C 2.869856 4.871148 3.251112 2.401358 3.216103 22 C 1.743991 5.043008 4.676847 2.908479 3.875472 23 C 1.715246 6.067815 7.070935 4.513710 5.440525 24 C 2.543585 6.207082 6.667893 4.945362 5.920058 25 C 3.989726 7.227403 7.717029 6.399723 7.376927 26 C 4.706889 8.078043 9.050454 7.371823 8.335448 27 C 6.080715 9.165227 10.091711 8.702266 9.672437 28 C 6.768577 9.487976 9.982064 9.169496 10.147716 29 C 6.299528 8.782312 8.796600 8.416846 9.385622 30 C 4.984011 7.641937 7.586366 7.033260 8.001469 31 C 8.198321 10.745985 11.237617 10.595657 11.573778 32 H 7.349764 6.895450 5.482542 4.583092 3.631659 33 H 7.407200 7.256993 2.729024 4.921765 4.570600 34 H 3.018236 2.587544 4.477512 2.442042 2.841397 35 H 6.293295 2.667601 4.490994 6.025424 6.378056 36 H 3.734811 5.615802 3.049908 3.327898 4.061972 37 H 2.445127 6.680490 8.106840 5.281977 6.153436 38 H 4.432862 8.064029 9.387691 7.233584 8.164926 39 H 6.777194 9.909832 11.104497 9.497172 10.454783 40 H 7.123240 9.273749 8.937763 9.029047 9.979993 41 H 4.917423 7.245240 6.664609 6.578783 7.519678 42 H 5.271265 6.495197 2.225574 3.351895 3.511739 43 H 4.669686 6.972025 3.800558 2.603250 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201660 6.631432 6.149763 0.000000 10 N 15.703773 14.236842 13.663470 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833926 15.435247 12 C 1.320800 2.198008 1.339970 7.203583 14.605117 13 C 3.609055 2.433165 1.453566 4.889114 12.317410 14 C 4.483904 2.892180 2.443018 3.775254 11.368153 15 C 4.971081 3.803248 3.318040 3.608683 10.979021 16 C 5.595721 4.301728 4.237501 4.032414 11.141313 17 C 6.188713 5.257736 5.168547 4.840220 11.398614 18 C 6.461182 5.924885 5.537860 5.119867 11.272284 19 C 5.710000 5.415888 4.763871 5.067874 11.465302 20 C 4.812848 4.326419 3.558929 4.528920 11.473709 21 C 5.797501 4.356957 3.771497 2.408888 9.944690 22 C 7.093211 5.403195 5.045438 1.298976 8.870312 23 C 9.187372 7.245965 7.168666 2.302879 7.767256 24 C 9.312580 7.570017 7.251470 1.377567 6.860779 25 C 10.644335 8.983059 8.578338 2.458343 5.386331 26 C 11.819914 10.043776 9.750492 3.742930 4.826511 27 C 13.055271 11.343755 10.981971 4.878183 3.505835 28 C 13.237173 11.694036 11.181570 5.072068 2.591268 29 C 12.207190 10.805687 10.183619 4.219299 3.506761 30 C 10.879736 9.433901 8.845314 2.835123 4.828023 31 C 14.596671 13.098714 12.549421 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592949 16.201313 33 H 2.148521 3.227035 2.129288 7.348264 14.523191 34 H 5.900864 4.283900 4.497036 4.116725 11.224190 35 H 7.498450 7.007447 6.620420 5.564347 11.036395 36 H 6.053457 4.900911 4.048602 2.563378 9.699537 37 H 10.039788 8.015498 8.055066 3.345832 7.735468 38 H 11.858808 9.958861 9.807667 4.102789 5.627077 39 H 13.963052 12.181276 11.888682 5.843227 3.487547 40 H 12.527350 11.279544 10.552031 4.848000 3.489234 41 H 10.105109 8.806832 8.111065 2.455909 5.645098 42 H 3.933811 3.308818 2.068161 4.953007 12.119066 43 H 4.151259 2.777278 2.083056 5.069463 12.363648 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612256 1.516181 0.000000 15 C 4.729001 4.147450 2.693468 1.564601 0.000000 16 C 5.128755 5.061709 3.899326 2.590036 1.480202 17 C 5.859877 5.751953 4.987323 3.820592 2.451459 18 C 6.429719 5.890175 5.302984 4.367072 2.817368 19 C 5.896801 4.974763 4.499927 3.878082 2.432916 20 C 4.954914 3.927223 3.173987 2.670632 1.470328 21 C 5.504809 4.803843 2.594547 1.468690 1.579008 22 C 6.625061 6.179173 3.870357 2.617947 2.687739 23 C 8.502062 8.398435 6.064361 4.790261 4.901977 24 C 8.810226 8.384721 6.022288 4.833922 4.743994 25 C 10.213156 9.657226 7.297470 6.185320 5.977493 26 C 11.293662 10.883734 8.494784 7.339733 7.187776 27 C 12.586671 12.074064 9.691824 8.585298 8.361778 28 C 12.905841 12.177942 9.853852 8.844156 8.513991 29 C 11.980779 11.102974 8.849910 7.920189 7.527284 30 C 10.616615 9.799982 7.524135 6.552374 6.201275 31 C 14.302706 13.513432 11.209908 10.236613 9.869951 32 H 1.080558 3.136397 4.464448 4.894000 5.510625 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197130 5.480929 4.174467 2.767140 2.219658 35 H 7.490184 6.939162 6.342649 5.371264 3.809834 36 H 5.979203 4.909076 2.751989 2.176830 2.208761 37 H 9.266449 9.315649 7.002668 5.729708 5.880972 38 H 11.218086 11.004241 8.614105 7.404880 7.356871 39 H 13.434296 13.015129 10.615806 9.482716 9.295009 40 H 12.411972 11.377169 9.218726 8.392542 7.928365 41 H 9.945473 8.984409 6.793475 5.917836 5.503861 42 H 4.148003 2.668052 1.085291 2.174098 2.902360 43 H 3.892271 3.181473 1.092836 2.117619 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766300 2.373875 1.347053 0.000000 20 C 2.437580 2.725645 2.347882 1.331656 0.000000 21 C 2.639681 3.739507 4.074928 3.652106 2.647955 22 C 3.120755 4.175524 4.701393 4.624016 3.882093 23 C 4.785551 5.663621 6.406462 6.685806 6.159123 24 C 4.868146 5.629243 6.071469 6.229761 5.779757 25 C 6.116012 6.703768 6.959485 7.137174 6.835626 26 C 7.166886 7.728038 8.093815 8.394695 8.127352 27 C 8.372585 8.832679 9.065557 9.361622 9.184351 28 C 8.669385 9.043801 9.054358 9.244582 9.139875 29 C 7.830720 8.192765 8.061701 8.124650 8.018801 30 C 6.527802 6.990371 6.955986 6.995148 6.788699 31 C 10.029706 10.332755 10.259916 10.452233 10.416171 32 H 5.679005 6.343414 7.039294 6.656130 5.813251 33 H 5.513172 6.108117 5.996202 4.905792 3.913861 34 H 1.081342 2.107693 3.395650 3.847414 3.427102 35 H 3.306108 2.184655 1.088483 2.159584 3.324217 36 H 3.478786 4.393318 4.393450 3.716275 2.719981 37 H 5.619802 6.447332 7.277619 7.658489 7.171679 38 H 7.203170 7.825901 8.373740 8.753951 8.435827 39 H 9.221461 9.674534 9.978244 10.340690 10.172203 40 H 8.333559 8.617086 8.309112 8.278301 8.238810 41 H 5.998263 6.449330 6.271818 6.162847 5.940916 42 H 4.301861 5.233565 5.253071 4.242990 2.943945 43 H 4.682504 5.873579 6.284446 5.530136 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795063 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336538 7.344902 9.049778 9.480734 10.914475 33 H 5.013459 6.460472 8.788296 8.611405 9.788190 34 H 2.957259 3.082341 4.330638 4.711482 6.048824 35 H 4.911940 5.351974 6.820685 6.401285 7.108965 36 H 1.084771 2.124516 4.474398 3.905408 4.936016 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149341 6.477275 6.206932 7.349728 43 H 3.055402 4.069636 6.033444 6.079963 7.350429 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718192 32 H 11.928498 13.250631 13.647948 12.780758 11.405860 33 H 11.075551 12.195849 12.177303 11.026033 9.778404 34 H 6.957527 8.235180 8.702286 8.003010 6.681345 35 H 8.179830 9.038412 8.958867 7.997274 7.017523 36 H 6.266688 7.325073 7.300065 6.200686 4.912001 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629521 9.736921 9.744183 8.637522 7.372453 43 H 8.475228 9.679324 9.902824 8.966659 7.654565 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464217 4.165480 0.000000 34 H 10.093381 5.613462 6.080081 0.000000 35 H 10.078956 8.068120 6.990116 4.187499 0.000000 36 H 8.614033 6.907123 4.888419 3.966269 5.163288 37 H 6.629583 9.734656 9.760878 5.038966 7.636573 38 H 4.579474 11.774134 11.296486 6.834146 8.511928 39 H 2.673054 14.055446 13.177924 9.004482 9.926876 40 H 2.673624 13.260589 11.199753 8.624831 8.188641 41 H 4.594424 10.786817 8.888496 6.298053 6.382565 42 H 11.046258 5.198020 2.576385 4.787132 6.238429 43 H 11.257272 4.795942 3.547663 4.770932 7.307779 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328820 4.695334 2.451466 0.000000 40 H 6.509406 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479701 8.880039 10.713783 8.884022 43 H 3.190403 6.906011 8.539519 10.563604 9.380966 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999212 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196610 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0144172754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000045 -0.000032 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2387 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1178 245. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001075 0.000000046 -0.000000518 2 9 0.000000569 0.000001950 -0.000000493 3 9 0.000001316 -0.000000233 0.000000623 4 8 -0.000000431 -0.000000127 -0.000000360 5 1 -0.000000577 0.000000006 -0.000000059 6 7 0.000000882 -0.000000281 0.000000299 7 7 -0.000000011 -0.000000195 0.000000046 8 7 0.000000340 -0.000000611 0.000000347 9 7 -0.000000298 -0.000000153 -0.000000006 10 7 -0.000000417 -0.000000400 -0.000000191 11 6 0.000000133 -0.000000297 0.000000276 12 6 0.000000811 -0.000000731 0.000000635 13 6 0.000000216 -0.000000730 0.000000280 14 6 -0.000000162 -0.000000529 0.000000252 15 6 0.000000549 0.000000438 -0.000000048 16 6 0.000000317 0.000000919 -0.000000065 17 6 0.000000711 0.000001232 -0.000000084 18 6 0.000001412 0.000001243 0.000000012 19 6 0.000001684 0.000000916 0.000000248 20 6 0.000001131 0.000000104 0.000000538 21 6 0.000000246 -0.000000194 0.000000124 22 6 -0.000000422 -0.000000227 -0.000000035 23 6 -0.000001158 0.000000243 -0.000000613 24 6 -0.000000720 -0.000000025 -0.000000230 25 6 -0.000000690 -0.000000050 -0.000000253 26 6 -0.000001124 0.000000054 -0.000000581 27 6 -0.000001114 0.000000010 -0.000000355 28 6 -0.000000602 -0.000000270 -0.000000104 29 6 -0.000000088 -0.000000274 0.000000080 30 6 -0.000000172 -0.000000415 -0.000000032 31 6 -0.000000585 -0.000000124 0.000000057 32 1 0.000000031 0.000000088 -0.000000054 33 1 0.000001233 -0.000000895 0.000000787 34 1 -0.000000169 0.000000990 -0.000000403 35 1 0.000001543 0.000001653 0.000000041 36 1 0.000000368 -0.000000582 0.000000404 37 1 -0.000001622 0.000000289 -0.000000733 38 1 -0.000001549 0.000000189 -0.000000661 39 1 -0.000001463 0.000000094 -0.000000586 40 1 0.000000313 -0.000000508 0.000000297 41 1 0.000000208 -0.000000405 0.000000208 42 1 0.000000592 -0.000001000 0.000000591 43 1 -0.000000157 -0.000001206 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000060 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 125 174 DE= 2.05D-11 DEPred=-2.60D-11 R=-7.88D-01 Trust test=-7.88D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00275 0.00393 0.00635 0.00903 Eigenvalues --- 0.01233 0.01420 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01979 0.02006 0.02050 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02267 0.02362 0.02449 Eigenvalues --- 0.02488 0.02560 0.02597 0.02643 0.02840 Eigenvalues --- 0.03129 0.03836 0.04673 0.05361 0.05687 Eigenvalues --- 0.05755 0.05954 0.06644 0.06824 0.07602 Eigenvalues --- 0.08081 0.08523 0.09237 0.10331 0.12499 Eigenvalues --- 0.13128 0.14638 0.15580 0.15828 0.15896 Eigenvalues --- 0.15966 0.16001 0.16002 0.16020 0.16098 Eigenvalues --- 0.16510 0.17518 0.19469 0.20477 0.21265 Eigenvalues --- 0.22018 0.22557 0.22884 0.22949 0.23981 Eigenvalues --- 0.24101 0.24314 0.24402 0.24715 0.24996 Eigenvalues --- 0.25413 0.25855 0.26236 0.27357 0.28819 Eigenvalues --- 0.29294 0.29856 0.30883 0.31911 0.32478 Eigenvalues --- 0.33200 0.34307 0.34419 0.34972 0.35155 Eigenvalues --- 0.35291 0.35357 0.35392 0.35443 0.35475 Eigenvalues --- 0.35537 0.35638 0.35777 0.35815 0.35983 Eigenvalues --- 0.36026 0.36264 0.36962 0.40836 0.42578 Eigenvalues --- 0.42766 0.43804 0.45092 0.46090 0.46665 Eigenvalues --- 0.46943 0.47886 0.48449 0.49559 0.50209 Eigenvalues --- 0.51597 0.51686 0.51822 0.53043 0.53981 Eigenvalues --- 0.54723 0.56721 0.57483 0.59171 0.60840 Eigenvalues --- 0.65065 0.68275 1.32999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.82265141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.24473742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02878 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 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1.23577 D78 -1.93210 -0.00000 0.00000 -0.00001 -0.00001 -1.93212 D79 -2.69640 0.00000 0.00000 -0.00001 -0.00001 -2.69641 D80 0.41890 -0.00000 0.00000 -0.00001 -0.00001 0.41889 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13151 0.00000 0.00000 0.00003 0.00003 -3.13148 D86 0.01010 0.00000 0.00000 0.00003 0.00003 0.01013 D87 0.01004 0.00000 0.00000 0.00003 0.00003 0.01007 D88 -3.13153 0.00000 0.00000 0.00003 0.00003 -3.13150 D89 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.876428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714826 5.283727 7.309061 2 9 0 -1.130374 7.886323 3.768933 3 9 0 3.826268 9.716509 3.933262 4 8 0 3.137643 5.680849 4.877201 5 1 0 3.380815 5.430047 3.960009 6 7 0 5.335955 7.391608 0.973723 7 7 0 4.510248 5.992799 2.527543 8 7 0 5.002902 7.110385 3.114383 9 7 0 2.012576 7.549082 8.470225 10 7 0 -0.431819 9.366588 15.445788 11 6 0 4.730237 6.212085 1.245468 12 6 0 5.485301 7.930072 2.170496 13 6 0 4.930811 7.266216 4.557772 14 6 0 3.525323 6.992672 5.056352 15 6 0 2.377725 8.046683 4.914708 16 6 0 1.040001 7.523730 4.556919 17 6 0 0.084629 8.353364 4.103964 18 6 0 0.277549 9.784797 4.203519 19 6 0 1.553430 10.216492 4.185626 20 6 0 2.587025 9.398807 4.376361 21 6 0 3.030350 7.621053 6.288094 22 6 0 2.280743 6.932597 7.358753 23 6 0 1.075177 5.487425 8.887486 24 6 0 1.326178 6.745622 9.353968 25 6 0 0.940858 7.293135 10.667806 26 6 0 0.253406 6.519212 11.609367 27 6 0 -0.101806 7.047221 12.837626 28 6 0 0.228709 8.370369 13.146675 29 6 0 0.915458 9.153486 12.215183 30 6 0 1.265621 8.614964 10.988931 31 6 0 -0.136873 8.921816 14.418772 32 1 0 4.443822 5.496626 0.488044 33 1 0 5.924470 8.890463 2.396124 34 1 0 0.834942 6.468747 4.676342 35 1 0 -0.580568 10.403754 4.459102 36 1 0 3.635174 8.426708 6.690384 37 1 0 0.561149 4.674035 9.376898 38 1 0 -0.009877 5.491667 11.387348 39 1 0 -0.634158 6.439737 13.560162 40 1 0 1.171407 10.179015 12.455070 41 1 0 1.797433 9.215149 10.261712 42 1 0 5.269822 8.266247 4.808499 43 1 0 5.592493 6.534114 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234614 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845356 4.930349 4.201402 0.000000 5 H 3.743404 5.140099 4.309628 0.981466 0.000000 6 N 7.595541 7.061965 4.055020 4.795458 4.072861 7 N 5.583912 6.078083 4.038550 2.739024 1.908997 8 N 5.634132 6.216718 2.974375 2.937736 2.483905 9 N 2.562965 5.665158 5.345208 4.203081 5.167633 10 N 9.353297 11.791018 12.279739 11.748223 12.726179 11 C 6.835328 6.596795 4.508035 4.001007 3.130696 12 C 6.901049 6.806179 3.008503 4.230457 3.725768 13 C 4.673586 6.143677 2.759341 2.414721 2.476151 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715682 3.693951 2.418642 2.485167 2.960476 16 C 3.612103 2.337290 3.600071 2.810497 3.196751 17 C 4.727882 1.344100 3.985871 4.130512 4.408100 18 C 5.654183 2.403188 3.559650 5.047412 5.352887 19 C 5.840725 3.578565 2.340825 4.853871 5.128381 20 C 5.127899 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676836 2.908478 3.875470 23 C 1.715246 6.067845 7.070925 4.513708 5.440522 24 C 2.543586 6.207130 6.667884 4.945360 5.920056 25 C 3.989726 7.227470 7.717021 6.399721 7.376925 26 C 4.706889 8.078133 9.050449 7.371820 8.335445 27 C 6.080715 9.165328 10.091708 8.702262 9.672434 28 C 6.768577 9.488069 9.982059 9.169493 10.147713 29 C 6.299528 8.782383 8.796591 8.416845 9.385620 30 C 4.984011 7.641994 7.586355 7.033259 8.001467 31 C 8.198321 10.746086 11.237613 10.595654 11.573776 32 H 7.349763 6.895400 5.482546 4.583093 3.631660 33 H 7.407200 7.256978 2.729029 4.921766 4.570602 34 H 3.018225 2.587543 4.477517 2.442040 2.841390 35 H 6.293313 2.667598 4.490993 6.025424 6.378041 36 H 3.734813 5.615811 3.049889 3.327899 4.061972 37 H 2.445127 6.680518 8.106831 5.281975 6.153434 38 H 4.432862 8.064126 9.387688 7.233580 8.164922 39 H 6.777193 9.909945 11.104496 9.497168 10.454779 40 H 7.123241 9.273813 8.937752 9.029046 9.979992 41 H 4.917424 7.245275 6.664594 6.578784 7.519678 42 H 5.271265 6.495194 2.225567 3.351894 3.511740 43 H 4.669690 6.972015 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236836 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889110 12.317396 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971077 3.803241 3.318037 3.608690 10.979041 16 C 5.595710 4.301712 4.237493 4.032432 11.141357 17 C 6.188684 5.257706 5.168527 4.840257 11.398698 18 C 6.461146 5.924853 5.537838 5.119914 11.272387 19 C 5.709972 5.415864 4.763855 5.067907 11.465374 20 C 4.812838 4.326407 3.558921 4.528929 11.473738 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245963 7.168663 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983055 8.578332 2.458343 5.386331 26 C 11.819911 10.043771 9.750484 3.742930 4.826511 27 C 13.055269 11.343750 10.981962 4.878183 3.505835 28 C 13.237171 11.694031 11.181563 5.072068 2.591268 29 C 12.207187 10.805684 10.183614 4.219299 3.506762 30 C 10.879734 9.433898 8.845311 2.835124 4.828024 31 C 14.596669 13.098709 12.549413 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348260 14.523183 34 H 5.900862 4.283892 4.497032 4.116733 11.224221 35 H 7.498409 7.007414 6.620399 5.564410 11.036535 36 H 6.053454 4.900909 4.048600 2.563374 9.699531 37 H 10.039787 8.015496 8.055064 3.345831 7.735468 38 H 11.858806 9.958855 9.807657 4.102789 5.627077 39 H 13.963050 12.181270 11.888671 5.843227 3.487547 40 H 12.527348 11.279541 10.552027 4.848000 3.489235 41 H 10.105107 8.806831 8.111065 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119050 43 H 4.151258 2.777278 2.083056 5.069457 12.363625 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128739 5.061702 3.899322 2.590035 1.480202 17 C 5.859842 5.751934 4.987316 3.820589 2.451459 18 C 6.429678 5.890150 5.302980 4.367072 2.817369 19 C 5.896771 4.974744 4.499925 3.878085 2.432919 20 C 4.954901 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687741 23 C 8.502061 8.398433 6.064357 4.790258 4.901979 24 C 8.810224 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297462 6.185318 5.977504 26 C 11.293660 10.883728 8.494770 7.339729 7.187793 27 C 12.586669 12.074058 9.691810 8.585294 8.361796 28 C 12.905839 12.177936 9.853840 8.844153 8.514008 29 C 11.980777 11.102970 8.849903 7.920188 7.527295 30 C 10.616613 9.799978 7.524131 6.552372 6.201283 31 C 14.302704 13.513426 11.209895 10.236610 9.869970 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197124 5.480929 4.174465 2.767138 2.219658 35 H 7.490139 6.939135 6.342648 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266448 9.315647 7.002665 5.729706 5.880973 38 H 11.218084 11.004234 8.614089 7.404875 7.356889 39 H 13.434294 13.015121 10.615788 9.482711 9.295031 40 H 12.411970 11.377166 9.218722 8.392541 7.928374 41 H 9.945471 8.984407 6.793477 5.917836 5.503863 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652118 2.647955 22 C 3.120761 4.175542 4.701418 4.624034 3.882095 23 C 4.785560 5.663645 6.406493 6.685828 6.159127 24 C 4.868164 5.629282 6.071518 6.229795 5.779766 25 C 6.116039 6.703822 6.959552 7.137221 6.835642 26 C 7.166924 7.728109 8.093899 8.394753 8.127375 27 C 8.372627 8.832758 9.065651 9.361688 9.184377 28 C 8.669423 9.043875 9.054448 9.244645 9.139899 29 C 7.830748 8.192822 8.061776 8.124702 8.018818 30 C 6.527822 6.990418 6.956048 6.995191 6.788712 31 C 10.029747 10.332835 10.260014 10.452301 10.416197 32 H 5.678987 6.343374 7.039246 6.656096 5.813236 33 H 5.513169 6.108105 5.996185 4.905778 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393327 4.393466 3.716288 2.719981 37 H 5.619809 6.447354 7.277648 7.658509 7.171682 38 H 7.203213 7.825977 8.373827 8.754011 8.435851 39 H 9.221509 9.674622 9.978347 10.340762 10.172233 40 H 8.333582 8.617138 8.309181 8.278349 8.238826 41 H 5.998271 6.449359 6.271862 6.162877 5.940921 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480733 10.914474 33 H 5.013458 6.460470 8.788293 8.611401 9.788185 34 H 2.957257 3.082341 4.330640 4.711492 6.048841 35 H 4.911961 5.352010 6.820731 6.401353 7.109057 36 H 1.084771 2.124516 4.474396 3.905405 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206925 7.349717 43 H 3.055406 4.069637 6.033440 6.079956 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780757 11.405859 33 H 11.075543 12.195840 12.177296 11.026028 9.778400 34 H 6.957555 8.235210 8.702312 8.003026 6.681355 35 H 8.179943 9.038539 8.958990 7.997378 7.017610 36 H 6.266681 7.325066 7.300059 6.200682 4.911998 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629505 9.736904 9.744169 8.637513 7.372446 43 H 8.475205 9.679300 9.902805 8.966649 7.654560 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093410 5.613454 6.080082 0.000000 35 H 10.079089 8.068067 6.990097 4.187498 0.000000 36 H 8.614026 6.907120 4.888417 3.966267 5.163314 37 H 6.629583 9.734656 9.760875 5.038967 7.636617 38 H 4.579474 11.774136 11.296478 6.834179 8.512043 39 H 2.673054 14.055447 13.177914 9.004519 9.927013 40 H 2.673625 13.260587 11.199749 8.624843 8.188738 41 H 4.594424 10.786815 8.888494 6.298053 6.382629 42 H 11.046242 5.198020 2.576386 4.787132 6.238436 43 H 11.257250 4.795942 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630410 2.244215 0.000000 39 H 8.328811 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880021 10.713763 8.884016 43 H 3.190409 6.906007 8.539491 10.563573 9.380961 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999217 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137563389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000037 0.000026 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3329 3222. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001061 0.000000112 -0.000000371 2 9 0.000000738 0.000002012 -0.000000319 3 9 0.000001453 -0.000000224 0.000000563 4 8 -0.000000599 -0.000000014 -0.000000060 5 1 -0.000000465 -0.000000088 -0.000000298 6 7 0.000000705 -0.000000435 0.000000398 7 7 -0.000000015 -0.000000267 0.000000111 8 7 0.000000368 -0.000000670 0.000000339 9 7 -0.000000290 -0.000000195 0.000000001 10 7 -0.000000516 -0.000000293 -0.000000172 11 6 0.000000258 -0.000000131 0.000000125 12 6 0.000000831 -0.000000634 0.000000594 13 6 0.000000122 -0.000000874 0.000000371 14 6 0.000000166 -0.000000077 0.000000009 15 6 0.000000633 -0.000000014 0.000000273 16 6 0.000000184 0.000000911 -0.000000352 17 6 0.000000638 0.000001661 -0.000000346 18 6 0.000001383 0.000001277 0.000000238 19 6 0.000001211 0.000000580 0.000000457 20 6 0.000001234 0.000000414 0.000000184 21 6 0.000000079 -0.000000332 0.000000098 22 6 -0.000000326 -0.000000072 -0.000000134 23 6 -0.000001202 0.000000112 -0.000000450 24 6 -0.000000750 -0.000000073 -0.000000295 25 6 -0.000000659 -0.000000129 -0.000000207 26 6 -0.000001180 0.000000055 -0.000000454 27 6 -0.000001186 -0.000000143 -0.000000518 28 6 -0.000000548 -0.000000235 -0.000000307 29 6 0.000000003 -0.000000305 -0.000000011 30 6 -0.000000103 -0.000000310 0.000000063 31 6 -0.000000572 -0.000000172 0.000000195 32 1 0.000000028 0.000000085 -0.000000010 33 1 0.000001252 -0.000000846 0.000000770 34 1 -0.000000157 0.000000849 -0.000000377 35 1 0.000001722 0.000001538 0.000000116 36 1 0.000000422 -0.000000619 0.000000344 37 1 -0.000001641 0.000000285 -0.000000731 38 1 -0.000001631 0.000000224 -0.000000690 39 1 -0.000001556 0.000000131 -0.000000615 40 1 0.000000345 -0.000000492 0.000000324 41 1 0.000000267 -0.000000418 0.000000253 42 1 0.000000612 -0.000001016 0.000000563 43 1 -0.000000196 -0.000001171 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000107 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -2.14D-11 DEPred=-1.88D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00275 0.00393 0.00635 0.00903 Eigenvalues --- 0.01233 0.01420 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01979 0.02006 0.02050 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02267 0.02362 0.02449 Eigenvalues --- 0.02488 0.02560 0.02597 0.02643 0.02840 Eigenvalues --- 0.03129 0.03836 0.04673 0.05361 0.05687 Eigenvalues --- 0.05755 0.05954 0.06644 0.06824 0.07602 Eigenvalues --- 0.08081 0.08523 0.09237 0.10331 0.12499 Eigenvalues --- 0.13128 0.14638 0.15580 0.15828 0.15896 Eigenvalues --- 0.15966 0.16001 0.16002 0.16020 0.16098 Eigenvalues --- 0.16510 0.17518 0.19469 0.20477 0.21265 Eigenvalues --- 0.22018 0.22557 0.22884 0.22949 0.23981 Eigenvalues --- 0.24101 0.24314 0.24402 0.24715 0.24996 Eigenvalues --- 0.25413 0.25855 0.26236 0.27357 0.28819 Eigenvalues --- 0.29294 0.29856 0.30883 0.31911 0.32478 Eigenvalues --- 0.33200 0.34307 0.34419 0.34972 0.35155 Eigenvalues --- 0.35291 0.35357 0.35392 0.35443 0.35475 Eigenvalues --- 0.35537 0.35638 0.35777 0.35815 0.35983 Eigenvalues --- 0.36026 0.36264 0.36962 0.40836 0.42578 Eigenvalues --- 0.42766 0.43804 0.45092 0.46090 0.46665 Eigenvalues --- 0.46943 0.47886 0.48449 0.49559 0.50209 Eigenvalues --- 0.51597 0.51686 0.51822 0.53043 0.53981 Eigenvalues --- 0.54723 0.56721 0.57483 0.59171 0.60840 Eigenvalues --- 0.65065 0.68275 1.32999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.73071379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28513 0.71487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53969 0.00000 -0.00000 0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 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-0.00043 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.802094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714859 5.283716 7.309070 2 9 0 -1.130381 7.886325 3.768979 3 9 0 3.826262 9.716508 3.933251 4 8 0 3.137651 5.680847 4.877198 5 1 0 3.380821 5.430046 3.960005 6 7 0 5.335939 7.391610 0.973709 7 7 0 4.510247 5.992798 2.527535 8 7 0 5.002899 7.110386 3.114372 9 7 0 2.012588 7.549078 8.470225 10 7 0 -0.431859 9.366604 15.445764 11 6 0 4.730227 6.212085 1.245458 12 6 0 5.485290 7.930075 2.170481 13 6 0 4.930816 7.266217 4.557761 14 6 0 3.525331 6.992671 5.056348 15 6 0 2.377732 8.046680 4.914713 16 6 0 1.040004 7.523728 4.556936 17 6 0 0.084626 8.353364 4.103998 18 6 0 0.277547 9.784797 4.203560 19 6 0 1.553427 10.216491 4.185652 20 6 0 2.587026 9.398806 4.376368 21 6 0 3.030365 7.621049 6.288094 22 6 0 2.280762 6.932591 7.358756 23 6 0 1.075204 5.487416 8.887492 24 6 0 1.326193 6.745617 9.353969 25 6 0 0.940863 7.293134 10.667802 26 6 0 0.253385 6.519220 11.609352 27 6 0 -0.101838 7.047233 12.837606 28 6 0 0.228691 8.370376 13.146661 29 6 0 0.915465 9.153484 12.215180 30 6 0 1.265639 8.614958 10.988933 31 6 0 -0.136903 8.921827 14.418753 32 1 0 4.443810 5.496624 0.488036 33 1 0 5.924456 8.890468 2.396107 34 1 0 0.834947 6.468744 4.676354 35 1 0 -0.580567 10.403752 4.459161 36 1 0 3.635190 8.426703 6.690383 37 1 0 0.561183 4.674023 9.376907 38 1 0 -0.009911 5.491679 11.387327 39 1 0 -0.634210 6.439756 13.560134 40 1 0 1.171425 10.179009 12.455072 41 1 0 1.797470 9.215137 10.261722 42 1 0 5.269826 8.266250 4.808486 43 1 0 5.592502 6.534118 5.027329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958508 5.286290 0.000000 4 O 2.845356 4.930353 4.201402 0.000000 5 H 3.743404 5.140111 4.309628 0.981466 0.000000 6 N 7.595540 7.061980 4.055017 4.795457 4.072859 7 N 5.583912 6.078101 4.038550 2.739024 1.908996 8 N 5.634130 6.216729 2.974376 2.937736 2.483904 9 N 2.562965 5.665130 5.345213 4.203082 5.167634 10 N 9.353297 11.790949 12.279739 11.748225 12.726181 11 C 6.835328 6.596815 4.508034 4.001006 3.130695 12 C 6.901048 6.806189 3.008500 4.230455 3.725766 13 C 4.673584 6.143681 2.759344 2.414721 2.476151 14 C 3.357543 4.912392 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960478 16 C 3.612108 2.337290 3.600069 2.810498 3.196757 17 C 4.727885 1.344100 3.985870 4.130515 4.408109 18 C 5.654183 2.403189 3.559650 5.047414 5.352895 19 C 5.840725 3.578563 2.340826 4.853871 5.128386 20 C 5.127902 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871152 3.251106 2.401358 3.216102 22 C 1.743991 5.043016 4.676842 2.908479 3.875471 23 C 1.715246 6.067829 7.070930 4.513708 5.440523 24 C 2.543586 6.207100 6.667887 4.945361 5.920056 25 C 3.989726 7.227426 7.717023 6.399722 7.376926 26 C 4.706889 8.078071 9.050449 7.371822 8.335446 27 C 6.080715 9.165260 10.091707 8.702264 9.672436 28 C 6.768577 9.488009 9.982060 9.169495 10.147715 29 C 6.299528 8.782340 8.796595 8.416846 9.385621 30 C 4.984011 7.641960 7.586360 7.033260 8.001468 31 C 8.198321 10.746020 11.237613 10.595656 11.573778 32 H 7.349762 6.895424 5.482544 4.583092 3.631659 33 H 7.407198 7.256984 2.729025 4.921765 4.570600 34 H 3.018233 2.587544 4.477515 2.442041 2.841394 35 H 6.293309 2.667599 4.490994 6.025424 6.378048 36 H 3.734811 5.615806 3.049899 3.327899 4.061973 37 H 2.445127 6.680504 8.106836 5.281975 6.153435 38 H 4.432862 8.064057 9.387686 7.233582 8.164924 39 H 6.777194 9.909867 11.104494 9.497170 10.454781 40 H 7.123241 9.273776 8.937757 9.029047 9.979993 41 H 4.917424 7.245259 6.664602 6.578783 7.519678 42 H 5.271264 6.495196 2.225570 3.351895 3.511739 43 H 4.669685 6.972020 3.800555 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149762 0.000000 10 N 15.703772 14.236840 13.663468 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605116 13 C 3.609055 2.433165 1.453565 4.889114 12.317407 14 C 4.483903 2.892179 2.443018 3.775253 11.368152 15 C 4.971078 3.803244 3.318038 3.608684 10.979027 16 C 5.595714 4.301720 4.237497 4.032418 11.141327 17 C 6.188696 5.257721 5.168537 4.840233 11.398644 18 C 6.461161 5.924868 5.537848 5.119886 11.272324 19 C 5.709984 5.415876 4.763862 5.067888 11.465330 20 C 4.812841 4.326413 3.558924 4.528922 11.473719 21 C 5.797500 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570016 7.251469 1.377567 6.860779 25 C 10.644333 8.983058 8.578336 2.458343 5.386331 26 C 11.819912 10.043774 9.750490 3.742930 4.826511 27 C 13.055270 11.343753 10.981968 4.878183 3.505835 28 C 13.237172 11.694034 11.181568 5.072068 2.591268 29 C 12.207188 10.805686 10.183618 4.219299 3.506762 30 C 10.879735 9.433899 8.845313 2.835123 4.828024 31 C 14.596670 13.098713 12.549419 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348262 14.523189 34 H 5.900863 4.283897 4.497034 4.116724 11.224196 35 H 7.498427 7.007430 6.620409 5.564373 11.036451 36 H 6.053455 4.900910 4.048601 2.563377 9.699536 37 H 10.039786 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958859 9.807664 4.102789 5.627077 39 H 13.963050 12.181274 11.888679 5.843227 3.487547 40 H 12.527349 11.279543 10.552030 4.848000 3.489235 41 H 10.105107 8.806831 8.111065 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953006 12.119063 43 H 4.151259 2.777278 2.083056 5.069463 12.363644 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147448 2.693469 1.564602 0.000000 16 C 5.128746 5.061704 3.899324 2.590035 1.480202 17 C 5.859859 5.751942 4.987319 3.820591 2.451459 18 C 6.429697 5.890161 5.302982 4.367072 2.817369 19 C 5.896784 4.974752 4.499926 3.878084 2.432918 20 C 4.954907 3.927218 3.173987 2.670632 1.470328 21 C 5.504807 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687739 23 C 8.502060 8.398433 6.064359 4.790259 4.901978 24 C 8.810225 8.384720 6.022287 4.833921 4.743995 25 C 10.213154 9.657224 7.297469 6.185319 5.977496 26 C 11.293660 10.883732 8.494781 7.339731 7.187780 27 C 12.586669 12.074062 9.691821 8.585297 8.361782 28 C 12.905839 12.177940 9.853849 8.844155 8.513996 29 C 11.980778 11.102972 8.849908 7.920189 7.527287 30 C 10.616613 9.799980 7.524134 6.552373 6.201277 31 C 14.302705 13.513430 11.209905 10.236613 9.869957 32 H 1.080558 3.136397 4.464448 4.893999 5.510620 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197127 5.480928 4.174466 2.767139 2.219658 35 H 7.490160 6.939146 6.342648 5.371267 3.809836 36 H 5.979201 4.909075 2.751990 2.176830 2.208761 37 H 9.266447 9.315647 7.002666 5.729706 5.880973 38 H 11.218084 11.004238 8.614101 7.404878 7.356874 39 H 13.434294 13.015126 10.615802 9.482714 9.295014 40 H 12.411971 11.377168 9.218726 8.392541 7.928368 41 H 9.945472 8.984408 6.793476 5.917836 5.503863 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739511 4.074935 3.652113 2.647955 22 C 3.120756 4.175532 4.701405 4.624025 3.882094 23 C 4.785554 5.663632 6.406478 6.685817 6.159125 24 C 4.868151 5.629258 6.071489 6.229775 5.779760 25 C 6.116019 6.703787 6.959511 7.137193 6.835631 26 C 7.166895 7.728060 8.093845 8.394716 8.127358 27 C 8.372596 8.832705 9.065591 9.361646 9.184358 28 C 8.669396 9.043827 9.054393 9.244607 9.139883 29 C 7.830729 8.192787 8.061733 8.124672 8.018807 30 C 6.527809 6.990391 6.956014 6.995167 6.788704 31 C 10.029718 10.332783 10.259954 10.452260 10.416179 32 H 5.678995 6.343393 7.039268 6.656111 5.813243 33 H 5.513169 6.108109 5.996191 4.905783 3.913858 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478786 4.393322 4.393458 3.716282 2.719981 37 H 5.619806 6.447343 7.277635 7.658500 7.171681 38 H 7.203179 7.825923 8.373768 8.753971 8.435833 39 H 9.221473 9.674561 9.978279 10.340715 10.172211 40 H 8.333568 8.617109 8.309144 8.278324 8.238817 41 H 5.998267 6.449346 6.271842 6.162865 5.940920 42 H 4.301861 5.233564 5.253073 4.242992 2.943947 43 H 4.682503 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336536 7.344900 9.049777 9.480732 10.914473 33 H 5.013458 6.460470 8.788294 8.611403 9.788188 34 H 2.957257 3.082339 4.330637 4.711482 6.048826 35 H 4.911951 5.351992 6.820708 6.401315 7.109003 36 H 1.084771 2.124516 4.474397 3.905408 4.936015 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206930 7.349725 43 H 3.055404 4.069637 6.033442 6.079962 7.350428 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647947 12.780757 11.405859 33 H 11.075548 12.195846 12.177301 11.026032 9.778402 34 H 6.957530 8.235184 8.702290 8.003013 6.681346 35 H 8.179872 9.038460 8.958917 7.997320 7.017563 36 H 6.266686 7.325072 7.300064 6.200685 4.912000 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629518 9.736917 9.744180 8.637520 7.372451 43 H 8.475224 9.679320 9.902821 8.966658 7.654565 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464215 4.165480 0.000000 34 H 10.093387 5.613458 6.080081 0.000000 35 H 10.079009 8.068092 6.990103 4.187499 0.000000 36 H 8.614032 6.907122 4.888418 3.966267 5.163302 37 H 6.629583 9.734655 9.760875 5.038965 7.636597 38 H 4.579474 11.774133 11.296483 6.834150 8.511968 39 H 2.673054 14.055445 13.177921 9.004488 9.926926 40 H 2.673625 13.260588 11.199752 8.624833 8.188687 41 H 4.594424 10.786816 8.888495 6.298053 6.382601 42 H 11.046254 5.198020 2.576386 4.787132 6.238432 43 H 11.257268 4.795942 3.547663 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630416 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509406 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880035 10.713779 8.884021 43 H 3.190407 6.906008 8.539513 10.563598 9.380966 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999215 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196609 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142795217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000031 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2391 1995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2214 209. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001086 0.000000122 -0.000000451 2 9 0.000000504 0.000001947 -0.000000463 3 9 0.000001384 -0.000000206 0.000000628 4 8 -0.000000481 -0.000000096 -0.000000216 5 1 -0.000000531 -0.000000027 -0.000000140 6 7 0.000000828 -0.000000360 0.000000461 7 7 -0.000000098 -0.000000319 0.000000045 8 7 0.000000398 -0.000000569 0.000000303 9 7 -0.000000222 -0.000000234 -0.000000027 10 7 -0.000000442 -0.000000344 -0.000000130 11 6 0.000000214 -0.000000202 0.000000177 12 6 0.000000841 -0.000000639 0.000000530 13 6 0.000000196 -0.000000788 0.000000354 14 6 -0.000000062 -0.000000333 0.000000111 15 6 0.000000387 0.000000340 0.000000084 16 6 0.000000357 0.000000900 -0.000000134 17 6 0.000000893 0.000001246 -0.000000148 18 6 0.000001394 0.000001373 0.000000061 19 6 0.000001658 0.000000711 0.000000346 20 6 0.000001062 0.000000170 0.000000368 21 6 0.000000131 -0.000000240 0.000000139 22 6 -0.000000375 -0.000000121 -0.000000094 23 6 -0.000001207 0.000000164 -0.000000527 24 6 -0.000000740 -0.000000019 -0.000000248 25 6 -0.000000684 -0.000000087 -0.000000229 26 6 -0.000001131 0.000000061 -0.000000516 27 6 -0.000001104 -0.000000041 -0.000000396 28 6 -0.000000562 -0.000000233 -0.000000180 29 6 -0.000000086 -0.000000304 0.000000060 30 6 -0.000000181 -0.000000365 0.000000009 31 6 -0.000000569 -0.000000194 -0.000000000 32 1 0.000000033 0.000000086 -0.000000016 33 1 0.000001235 -0.000000903 0.000000782 34 1 -0.000000159 0.000001005 -0.000000393 35 1 0.000001549 0.000001643 0.000000056 36 1 0.000000399 -0.000000623 0.000000366 37 1 -0.000001647 0.000000281 -0.000000726 38 1 -0.000001571 0.000000192 -0.000000665 39 1 -0.000001468 0.000000100 -0.000000588 40 1 0.000000304 -0.000000499 0.000000298 41 1 0.000000200 -0.000000394 0.000000211 42 1 0.000000606 -0.000001000 0.000000574 43 1 -0.000000168 -0.000001203 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000040 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 125 176 DE= 4.55D-13 DEPred=-4.80D-11 R=-9.47D-03 Trust test=-9.47D-03 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00228 0.00280 0.00393 0.00634 0.00905 Eigenvalues --- 0.01234 0.01421 0.01569 0.01675 0.01829 Eigenvalues --- 0.01888 0.01981 0.02005 0.02052 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02267 0.02362 0.02449 Eigenvalues --- 0.02488 0.02560 0.02597 0.02641 0.02840 Eigenvalues --- 0.03149 0.03836 0.04663 0.05362 0.05687 Eigenvalues --- 0.05754 0.05953 0.06644 0.06824 0.07602 Eigenvalues --- 0.08081 0.08523 0.09236 0.10333 0.12495 Eigenvalues --- 0.13130 0.14631 0.15580 0.15827 0.15896 Eigenvalues --- 0.15966 0.16001 0.16002 0.16019 0.16098 Eigenvalues --- 0.16508 0.17518 0.19475 0.20476 0.21266 Eigenvalues --- 0.22018 0.22556 0.22885 0.22962 0.23981 Eigenvalues --- 0.24101 0.24313 0.24401 0.24714 0.24996 Eigenvalues --- 0.25414 0.25855 0.26238 0.27360 0.28808 Eigenvalues --- 0.29286 0.29859 0.30880 0.31913 0.32472 Eigenvalues --- 0.33200 0.34308 0.34419 0.34972 0.35156 Eigenvalues --- 0.35297 0.35358 0.35394 0.35443 0.35475 Eigenvalues --- 0.35540 0.35638 0.35782 0.35817 0.35985 Eigenvalues --- 0.36029 0.36264 0.36961 0.40794 0.42566 Eigenvalues --- 0.42765 0.43803 0.45098 0.46087 0.46647 Eigenvalues --- 0.46940 0.47887 0.48449 0.49559 0.50206 Eigenvalues --- 0.51601 0.51676 0.51820 0.53043 0.53980 Eigenvalues --- 0.54741 0.56688 0.57481 0.59182 0.60841 Eigenvalues --- 0.65062 0.68275 1.33008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.54717197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73478 0.26522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.727537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714847 5.283719 7.309067 2 9 0 -1.130379 7.886323 3.768963 3 9 0 3.826262 9.716509 3.933253 4 8 0 3.137649 5.680847 4.877199 5 1 0 3.380820 5.430046 3.960007 6 7 0 5.335946 7.391610 0.973714 7 7 0 4.510249 5.992799 2.527538 8 7 0 5.002901 7.110386 3.114376 9 7 0 2.012583 7.549079 8.470225 10 7 0 -0.431844 9.366599 15.445772 11 6 0 4.730233 6.212085 1.245462 12 6 0 5.485295 7.930075 2.170487 13 6 0 4.930814 7.266217 4.557765 14 6 0 3.525328 6.992671 5.056349 15 6 0 2.377729 8.046680 4.914710 16 6 0 1.040003 7.523728 4.556929 17 6 0 0.084626 8.353363 4.103985 18 6 0 0.277546 9.784795 4.203547 19 6 0 1.553426 10.216490 4.185643 20 6 0 2.587024 9.398806 4.376365 21 6 0 3.030358 7.621050 6.288094 22 6 0 2.280755 6.932593 7.358754 23 6 0 1.075194 5.487419 8.887490 24 6 0 1.326187 6.745618 9.353968 25 6 0 0.940862 7.293134 10.667803 26 6 0 0.253389 6.519218 11.609356 27 6 0 -0.101830 7.047231 12.837612 28 6 0 0.228699 8.370374 13.146666 29 6 0 0.915467 9.153483 12.215182 30 6 0 1.265636 8.614959 10.988934 31 6 0 -0.136891 8.921824 14.418760 32 1 0 4.443817 5.496625 0.488039 33 1 0 5.924461 8.890468 2.396113 34 1 0 0.834946 6.468743 4.676348 35 1 0 -0.580569 10.403751 4.459143 36 1 0 3.635183 8.426705 6.690383 37 1 0 0.561171 4.674027 9.376904 38 1 0 -0.009906 5.491677 11.387332 39 1 0 -0.634197 6.439752 13.560141 40 1 0 1.171425 10.179009 12.455074 41 1 0 1.797463 9.215139 10.261721 42 1 0 5.269824 8.266250 4.808491 43 1 0 5.592499 6.534118 5.027335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234615 0.000000 3 F 5.958507 5.286290 0.000000 4 O 2.845357 4.930353 4.201402 0.000000 5 H 3.743405 5.140108 4.309628 0.981466 0.000000 6 N 7.595541 7.061977 4.055018 4.795457 4.072860 7 N 5.583913 6.078096 4.038550 2.739024 1.908996 8 N 5.634132 6.216726 2.974376 2.937736 2.483905 9 N 2.562965 5.665140 5.345212 4.203081 5.167634 10 N 9.353297 11.790973 12.279739 11.748225 12.726181 11 C 6.835329 6.596810 4.508034 4.001007 3.130696 12 C 6.901049 6.806187 3.008501 4.230456 3.725767 13 C 4.673586 6.143680 2.759344 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960477 16 C 3.612107 2.337290 3.600069 2.810498 3.196755 17 C 4.727883 1.344100 3.985870 4.130515 4.408107 18 C 5.654182 2.403189 3.559650 5.047414 5.352893 19 C 5.840724 3.578564 2.340826 4.853871 5.128385 20 C 5.127901 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871153 3.251104 2.401358 3.216102 22 C 1.743991 5.043019 4.676840 2.908479 3.875471 23 C 1.715246 6.067834 7.070929 4.513709 5.440523 24 C 2.543586 6.207110 6.667887 4.945361 5.920056 25 C 3.989726 7.227442 7.717023 6.399722 7.376926 26 C 4.706889 8.078091 9.050449 7.371822 8.335446 27 C 6.080715 9.165282 10.091707 8.702264 9.672436 28 C 6.768577 9.488030 9.982060 9.169494 10.147714 29 C 6.299528 8.782357 8.796594 8.416845 9.385621 30 C 4.984011 7.641975 7.586359 7.033259 8.001468 31 C 8.198321 10.746044 11.237613 10.595656 11.573777 32 H 7.349763 6.895418 5.482545 4.583093 3.631660 33 H 7.407199 7.256983 2.729026 4.921766 4.570601 34 H 3.018231 2.587543 4.477515 2.442041 2.841393 35 H 6.293308 2.667599 4.490994 6.025424 6.378047 36 H 3.734812 5.615808 3.049896 3.327898 4.061972 37 H 2.445127 6.680509 8.106835 5.281976 6.153435 38 H 4.432862 8.064077 9.387687 7.233582 8.164924 39 H 6.777194 9.909891 11.104495 9.497170 10.454781 40 H 7.123241 9.273793 8.937756 9.029046 9.979992 41 H 4.917423 7.245269 6.664600 6.578783 7.519677 42 H 5.271265 6.495195 2.225569 3.351895 3.511740 43 H 4.669688 6.972019 3.800554 2.603248 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149761 0.000000 10 N 15.703772 14.236839 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889112 12.317402 14 C 4.483904 2.892178 2.443018 3.775253 11.368151 15 C 4.971078 3.803243 3.318038 3.608687 10.979032 16 C 5.595713 4.301718 4.237496 4.032424 11.141339 17 C 6.188694 5.257717 5.168534 4.840242 11.398663 18 C 6.461158 5.924864 5.537846 5.119895 11.272344 19 C 5.709982 5.415873 4.763861 5.067894 11.465344 20 C 4.812840 4.326411 3.558924 4.528925 11.473726 21 C 5.797500 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251468 1.377567 6.860779 25 C 10.644333 8.983057 8.578335 2.458343 5.386331 26 C 11.819912 10.043773 9.750488 3.742930 4.826512 27 C 13.055270 11.343752 10.981966 4.878183 3.505835 28 C 13.237171 11.694033 11.181566 5.072068 2.591268 29 C 12.207187 10.805685 10.183616 4.219299 3.506762 30 C 10.879734 9.433899 8.845312 2.835123 4.828024 31 C 14.596669 13.098712 12.549417 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201313 33 H 2.148521 3.227035 2.129288 7.348261 14.523186 34 H 5.900862 4.283895 4.497033 4.116729 11.224208 35 H 7.498423 7.007426 6.620407 5.564384 11.036477 36 H 6.053455 4.900909 4.048601 2.563376 9.699534 37 H 10.039787 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958859 9.807663 4.102789 5.627077 39 H 13.963050 12.181273 11.888677 5.843227 3.487547 40 H 12.527348 11.279542 10.552028 4.848000 3.489235 41 H 10.105107 8.806830 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953004 12.119057 43 H 4.151258 2.777278 2.083056 5.069461 12.363636 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147448 2.693469 1.564602 0.000000 16 C 5.128744 5.061704 3.899324 2.590035 1.480202 17 C 5.859854 5.751940 4.987318 3.820590 2.451459 18 C 6.429693 5.890159 5.302981 4.367072 2.817369 19 C 5.896781 4.974750 4.499926 3.878084 2.432918 20 C 4.954905 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398434 6.064359 4.790259 4.901979 24 C 8.810225 8.384719 6.022285 4.833921 4.743998 25 C 10.213154 9.657223 7.297466 6.185319 5.977499 26 C 11.293660 10.883731 8.494777 7.339731 7.187784 27 C 12.586669 12.074060 9.691817 8.585296 8.361787 28 C 12.905839 12.177938 9.853845 8.844154 8.514000 29 C 11.980777 11.102971 8.849905 7.920188 7.527291 30 C 10.616613 9.799979 7.524131 6.552372 6.201280 31 C 14.302705 13.513428 11.209901 10.236612 9.869962 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197125 5.480928 4.174466 2.767139 2.219658 35 H 7.490155 6.939144 6.342648 5.371267 3.809836 36 H 5.979201 4.909075 2.751990 2.176830 2.208761 37 H 9.266448 9.315648 7.002666 5.729707 5.880973 38 H 11.218085 11.004238 8.614098 7.404877 7.356879 39 H 13.434295 13.015125 10.615798 9.482714 9.295020 40 H 12.411970 11.377166 9.218722 8.392541 7.928372 41 H 9.945471 8.984406 6.793474 5.917836 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739512 4.074936 3.652114 2.647955 22 C 3.120758 4.175535 4.701408 4.624027 3.882094 23 C 4.785557 5.663636 6.406482 6.685820 6.159126 24 C 4.868156 5.629266 6.071498 6.229781 5.779762 25 C 6.116027 6.703800 6.959524 7.137201 6.835635 26 C 7.166905 7.728076 8.093861 8.394726 8.127364 27 C 8.372607 8.832722 9.065609 9.361658 9.184364 28 C 8.669407 9.043844 9.054411 9.244619 9.139888 29 C 7.830738 8.192802 8.061749 8.124682 8.018812 30 C 6.527816 6.990403 6.956027 6.995176 6.788707 31 C 10.029729 10.332802 10.259973 10.452273 10.416186 32 H 5.678993 6.343388 7.039263 6.656108 5.813241 33 H 5.513170 6.108109 5.996190 4.905783 3.913859 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478787 4.393323 4.393460 3.716284 2.719981 37 H 5.619808 6.447347 7.277638 7.658502 7.171681 38 H 7.203190 7.825939 8.373784 8.753981 8.435838 39 H 9.221485 9.674580 9.978299 10.340728 10.172218 40 H 8.333576 8.617122 8.309159 8.278334 8.238821 41 H 5.998272 6.449355 6.271852 6.162871 5.940922 42 H 4.301861 5.233564 5.253073 4.242992 2.943947 43 H 4.682502 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914474 33 H 5.013459 6.460471 8.788294 8.611403 9.788187 34 H 2.957258 3.082341 4.330640 4.711488 6.048833 35 H 4.911953 5.351996 6.820713 6.401326 7.109019 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477272 6.206928 7.349722 43 H 3.055405 4.069637 6.033442 6.079959 7.350423 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647948 12.780757 11.405859 33 H 11.075547 12.195844 12.177299 11.026029 9.778401 34 H 6.957540 8.235195 8.702300 8.003021 6.681353 35 H 8.179892 9.038483 8.958939 7.997339 7.017579 36 H 6.266684 7.325070 7.300062 6.200683 4.911999 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629514 9.736912 9.744175 8.637516 7.372448 43 H 8.475218 9.679313 9.902814 8.966652 7.654561 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093397 5.613456 6.080081 0.000000 35 H 10.079034 8.068086 6.990103 4.187498 0.000000 36 H 8.614029 6.907121 4.888417 3.966268 5.163304 37 H 6.629583 9.734656 9.760876 5.038968 7.636602 38 H 4.579475 11.774135 11.296482 6.834160 8.511987 39 H 2.673054 14.055446 13.177919 9.004500 9.926950 40 H 2.673625 13.260588 11.199749 8.624840 8.188706 41 H 4.594424 10.786815 8.888493 6.298057 6.382613 42 H 11.046249 5.198020 2.576386 4.787132 6.238433 43 H 11.257261 4.795942 3.547662 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630414 2.244214 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093079 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880031 10.713774 8.884017 43 H 3.190407 6.906009 8.539507 10.563590 9.380961 41 42 43 41 H 0.000000 42 H 6.534171 0.000000 43 H 6.999212 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140363474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000009 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3382 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2759 1237. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001010 0.000000111 -0.000000476 2 9 0.000000374 0.000001932 -0.000000482 3 9 0.000001353 -0.000000231 0.000000553 4 8 -0.000000513 -0.000000123 -0.000000234 5 1 -0.000000540 -0.000000004 -0.000000116 6 7 0.000000745 -0.000000348 0.000000517 7 7 -0.000000065 -0.000000409 0.000000034 8 7 0.000000425 -0.000000505 0.000000351 9 7 -0.000000329 -0.000000220 -0.000000074 10 7 -0.000000498 -0.000000336 -0.000000201 11 6 0.000000223 -0.000000143 0.000000115 12 6 0.000000863 -0.000000660 0.000000443 13 6 0.000000248 -0.000000804 0.000000408 14 6 -0.000000096 -0.000000325 0.000000070 15 6 0.000000362 0.000000312 -0.000000032 16 6 0.000000459 0.000000878 -0.000000117 17 6 0.000000968 0.000001175 -0.000000033 18 6 0.000001375 0.000001424 0.000000068 19 6 0.000001763 0.000000736 0.000000323 20 6 0.000001051 0.000000175 0.000000462 21 6 0.000000078 -0.000000245 0.000000156 22 6 -0.000000318 -0.000000126 -0.000000043 23 6 -0.000001187 0.000000152 -0.000000510 24 6 -0.000000706 0.000000026 -0.000000243 25 6 -0.000000680 -0.000000095 -0.000000213 26 6 -0.000001126 0.000000075 -0.000000547 27 6 -0.000001182 -0.000000141 -0.000000468 28 6 -0.000000566 -0.000000241 -0.000000244 29 6 -0.000000006 -0.000000263 -0.000000022 30 6 -0.000000130 -0.000000391 0.000000016 31 6 -0.000000582 -0.000000131 0.000000208 32 1 0.000000022 0.000000095 -0.000000005 33 1 0.000001219 -0.000000921 0.000000780 34 1 -0.000000161 0.000001051 -0.000000404 35 1 0.000001520 0.000001651 0.000000108 36 1 0.000000399 -0.000000612 0.000000362 37 1 -0.000001640 0.000000273 -0.000000725 38 1 -0.000001595 0.000000207 -0.000000667 39 1 -0.000001520 0.000000116 -0.000000587 40 1 0.000000323 -0.000000489 0.000000323 41 1 0.000000236 -0.000000414 0.000000247 42 1 0.000000613 -0.000001002 0.000000571 43 1 -0.000000169 -0.000001205 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000064 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -9.55D-12 DEPred=-4.73D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00228 0.00280 0.00393 0.00634 0.00905 Eigenvalues --- 0.01234 0.01421 0.01569 0.01675 0.01829 Eigenvalues --- 0.01888 0.01981 0.02005 0.02052 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02267 0.02362 0.02449 Eigenvalues --- 0.02488 0.02560 0.02597 0.02641 0.02840 Eigenvalues --- 0.03149 0.03836 0.04663 0.05362 0.05687 Eigenvalues --- 0.05754 0.05953 0.06644 0.06824 0.07602 Eigenvalues --- 0.08081 0.08523 0.09236 0.10333 0.12495 Eigenvalues --- 0.13130 0.14631 0.15580 0.15827 0.15896 Eigenvalues --- 0.15966 0.16001 0.16002 0.16019 0.16098 Eigenvalues --- 0.16508 0.17518 0.19475 0.20476 0.21266 Eigenvalues --- 0.22018 0.22556 0.22885 0.22962 0.23981 Eigenvalues --- 0.24101 0.24313 0.24401 0.24714 0.24996 Eigenvalues --- 0.25414 0.25855 0.26238 0.27360 0.28808 Eigenvalues --- 0.29286 0.29859 0.30880 0.31913 0.32472 Eigenvalues --- 0.33200 0.34308 0.34419 0.34972 0.35156 Eigenvalues --- 0.35297 0.35358 0.35394 0.35443 0.35475 Eigenvalues --- 0.35540 0.35638 0.35782 0.35817 0.35985 Eigenvalues --- 0.36029 0.36264 0.36961 0.40794 0.42566 Eigenvalues --- 0.42765 0.43803 0.45098 0.46087 0.46647 Eigenvalues --- 0.46940 0.47887 0.48449 0.49559 0.50206 Eigenvalues --- 0.51601 0.51676 0.51820 0.53043 0.53980 Eigenvalues --- 0.54741 0.56688 0.57481 0.59182 0.60841 Eigenvalues --- 0.65062 0.68275 1.33008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.23973612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.28380679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 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0.00000 0.00001 0.00001 2.45190 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07202 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00001 -0.00001 -2.35890 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00001 -0.00001 2.30847 D52 -0.81889 0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 0.00000 0.00000 0.00001 0.00001 0.04940 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05223 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21321 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20896 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 -1.93207 D79 -2.69641 -0.00000 0.00000 0.00003 0.00003 -2.69638 D80 0.41889 0.00000 0.00000 0.00003 0.00003 0.41893 D81 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13555 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13150 -0.00000 0.00000 -0.00005 -0.00005 -3.13155 D86 0.01011 -0.00000 0.00000 -0.00005 -0.00005 0.01007 D87 0.01005 -0.00000 0.00000 -0.00005 -0.00005 0.01000 D88 -3.13152 -0.00000 0.00000 -0.00004 -0.00004 -3.13157 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.873978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714930 5.283693 7.309092 2 9 0 -1.130388 7.886332 3.769058 3 9 0 3.826263 9.716503 3.933243 4 8 0 3.137663 5.680843 4.877194 5 1 0 3.380823 5.430044 3.959998 6 7 0 5.335897 7.391619 0.973683 7 7 0 4.510231 5.992799 2.527516 8 7 0 5.002890 7.110386 3.114349 9 7 0 2.012611 7.549072 8.470226 10 7 0 -0.431946 9.366631 15.445720 11 6 0 4.730192 6.212091 1.245436 12 6 0 5.485265 7.930080 2.170454 13 6 0 4.930825 7.266213 4.557740 14 6 0 3.525346 6.992666 5.056344 15 6 0 2.377746 8.046676 4.914728 16 6 0 1.040012 7.523728 4.556972 17 6 0 0.084627 8.353367 4.104055 18 6 0 0.277553 9.784799 4.203617 19 6 0 1.553434 10.216490 4.185687 20 6 0 2.587034 9.398803 4.376383 21 6 0 3.030397 7.621040 6.288099 22 6 0 2.280803 6.932579 7.358765 23 6 0 1.075264 5.487397 8.887509 24 6 0 1.326225 6.745608 9.353974 25 6 0 0.940873 7.293132 10.667798 26 6 0 0.253356 6.519230 11.609330 27 6 0 -0.101890 7.047250 12.837575 28 6 0 0.228653 8.370388 13.146637 29 6 0 0.915465 9.153484 12.215173 30 6 0 1.265662 8.614950 10.988936 31 6 0 -0.136967 8.921847 14.418718 32 1 0 4.443766 5.496632 0.488016 33 1 0 5.924432 8.890473 2.396076 34 1 0 0.834955 6.468744 4.676393 35 1 0 -0.580555 10.403756 4.459235 36 1 0 3.635229 8.426692 6.690383 37 1 0 0.561257 4.673998 9.376930 38 1 0 -0.009956 5.491695 11.387297 39 1 0 -0.634293 6.439784 13.560088 40 1 0 1.171435 10.179005 12.455071 41 1 0 1.797522 9.215120 10.261738 42 1 0 5.269839 8.266244 4.808464 43 1 0 5.592517 6.534111 5.027297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234635 0.000000 3 F 5.958514 5.286291 0.000000 4 O 2.845351 4.930356 4.201401 0.000000 5 H 3.743401 5.140120 4.309625 0.981466 0.000000 6 N 7.595535 7.061990 4.055007 4.795455 4.072857 7 N 5.583907 6.078115 4.038546 2.739024 1.908995 8 N 5.634124 6.216738 2.974372 2.937735 2.483903 9 N 2.562965 5.665083 5.345213 4.203083 5.167635 10 N 9.353297 11.790824 12.279734 11.748229 12.726183 11 C 6.835324 6.596829 4.508027 4.001005 3.130693 12 C 6.901042 6.806196 3.008492 4.230454 3.725764 13 C 4.673575 6.143685 2.759344 2.414721 2.476150 14 C 3.357539 4.912393 2.961621 1.379591 1.914327 15 C 3.715694 3.693951 2.418643 2.485166 2.960479 16 C 3.612123 2.337290 3.600069 2.810499 3.196762 17 C 4.727902 1.344100 3.985870 4.130516 4.408115 18 C 5.654201 2.403189 3.559650 5.047415 5.352899 19 C 5.840739 3.578564 2.340826 4.853871 5.128387 20 C 5.127912 4.059019 1.353881 3.791732 4.068725 21 C 2.869855 4.871147 3.251110 2.401359 3.216103 22 C 1.743991 5.043002 4.676845 2.908478 3.875471 23 C 1.715246 6.067811 7.070933 4.513706 5.440520 24 C 2.543586 6.207051 6.667888 4.945361 5.920056 25 C 3.989726 7.227352 7.717022 6.399723 7.376926 26 C 4.706888 8.077969 9.050443 7.371823 8.335446 27 C 6.080715 9.165144 10.091700 8.702266 9.672436 28 C 6.768577 9.487902 9.982056 9.169497 10.147716 29 C 6.299528 8.782257 8.796595 8.416848 9.385622 30 C 4.984011 7.641896 7.586362 7.033261 8.001469 31 C 8.198322 10.745903 11.237609 10.595659 11.573780 32 H 7.349759 6.895440 5.482537 4.583091 3.631658 33 H 7.407192 7.256987 2.729015 4.921763 4.570598 34 H 3.018245 2.587544 4.477514 2.442043 2.841401 35 H 6.293328 2.667599 4.490994 6.025425 6.378053 36 H 3.734807 5.615802 3.049906 3.327899 4.061973 37 H 2.445127 6.680493 8.106839 5.281972 6.153431 38 H 4.432861 8.063946 9.387678 7.233583 8.164923 39 H 6.777193 9.909737 11.104485 9.497172 10.454782 40 H 7.123241 9.273703 8.937761 9.029050 9.979995 41 H 4.917424 7.245221 6.664610 6.578785 7.519679 42 H 5.271255 6.495198 2.225573 3.351895 3.511739 43 H 4.669669 6.972023 3.800556 2.603249 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631433 6.149767 0.000000 10 N 15.703775 14.236849 13.663484 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435247 12 C 1.320800 2.198008 1.339970 7.203584 14.605127 13 C 3.609055 2.433165 1.453566 4.889124 12.317434 14 C 4.483902 2.892180 2.443018 3.775255 11.368158 15 C 4.971076 3.803247 3.318039 3.608670 10.979000 16 C 5.595716 4.301727 4.237501 4.032387 11.141264 17 C 6.188702 5.257731 5.168543 4.840193 11.398549 18 C 6.461164 5.924876 5.537852 5.119849 11.272228 19 C 5.709982 5.415879 4.763863 5.067864 11.465267 20 C 4.812837 4.326414 3.558924 4.528910 11.473687 21 C 5.797498 4.356956 3.771497 2.408889 9.944693 22 C 7.093207 5.403194 5.045437 1.298975 8.870313 23 C 9.187367 7.245961 7.168663 2.302879 7.767256 24 C 9.312577 7.570017 7.251472 1.377567 6.860779 25 C 10.644332 8.983061 8.578343 2.458343 5.386332 26 C 11.819910 10.043778 9.750499 3.742930 4.826512 27 C 13.055269 11.343758 10.981980 4.878183 3.505836 28 C 13.237173 11.694040 11.181580 5.072069 2.591269 29 C 12.207190 10.805692 10.183628 4.219300 3.506762 30 C 10.879736 9.433904 8.845321 2.835124 4.828024 31 C 14.596672 13.098721 12.549434 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592945 16.201307 33 H 2.148521 3.227035 2.129288 7.348265 14.523204 34 H 5.900867 4.283906 4.497040 4.116692 11.224134 35 H 7.498430 7.007438 6.620412 5.564331 11.036329 36 H 6.053454 4.900911 4.048602 2.563386 9.699553 37 H 10.039781 8.015492 8.055061 3.345832 7.735468 38 H 11.858803 9.958862 9.807673 4.102789 5.627077 39 H 13.963049 12.181280 11.888692 5.843228 3.487548 40 H 12.527352 11.279550 10.552040 4.848001 3.489235 41 H 10.105109 8.806835 8.111070 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953017 12.119093 43 H 4.151260 2.777277 2.083056 5.069481 12.363691 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728997 4.147446 2.693469 1.564602 0.000000 16 C 5.128752 5.061706 3.899326 2.590036 1.480202 17 C 5.859867 5.751946 4.987322 3.820591 2.451458 18 C 6.429703 5.890162 5.302983 4.367072 2.817368 19 C 5.896786 4.974749 4.499926 3.878083 2.432917 20 C 4.954906 3.927214 3.173986 2.670632 1.470328 21 C 5.504807 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870358 2.617946 2.687736 23 C 8.502057 8.398431 6.064358 4.790258 4.901976 24 C 8.810223 8.384721 6.022295 4.833922 4.743984 25 C 10.213153 9.657228 7.297483 6.185321 5.977478 26 C 11.293657 10.883737 8.494800 7.339734 7.187755 27 C 12.586667 12.074069 9.691843 8.585300 8.361755 28 C 12.905839 12.177948 9.853871 8.844159 8.513972 29 C 11.980779 11.102980 8.849926 7.920192 7.527269 30 C 10.616614 9.799985 7.524147 6.552376 6.201263 31 C 14.302706 13.513440 11.209930 10.236618 9.869931 32 H 1.080558 3.136397 4.464448 4.893999 5.510621 33 H 3.150224 1.079874 2.880672 4.053925 4.431093 34 H 5.197135 5.480932 4.174468 2.767139 2.219657 35 H 7.490167 6.939147 6.342649 5.371266 3.809835 36 H 5.979201 4.909074 2.751990 2.176830 2.208761 37 H 9.266442 9.315644 7.002663 5.729704 5.880972 38 H 11.218080 11.004243 8.614121 7.404880 7.356847 39 H 13.434292 13.015134 10.615827 9.482718 9.294984 40 H 12.411973 11.377176 9.218742 8.392546 7.928353 41 H 9.945474 8.984412 6.793484 5.917839 5.503857 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181475 1.092836 2.117619 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412188 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639678 3.739507 4.074932 3.652112 2.647956 22 C 3.120747 4.175520 4.701397 4.624021 3.882093 23 C 4.785545 5.663620 6.406470 6.685814 6.159125 24 C 4.868122 5.629220 6.071456 6.229755 5.779749 25 C 6.115978 6.703729 6.959456 7.137158 6.835613 26 C 7.166840 7.727981 8.093770 8.394666 8.127332 27 C 8.372535 8.832616 9.065504 9.361589 9.184328 28 C 8.669341 9.043745 9.054311 9.244553 9.139855 29 C 7.830687 8.192724 8.061669 8.124632 8.018788 30 C 6.527775 6.990341 6.955965 6.995137 6.788690 31 C 10.029659 10.332694 10.259863 10.452200 10.416150 32 H 5.679002 6.343403 7.039276 6.656113 5.813242 33 H 5.513168 6.108110 5.996188 4.905778 3.913852 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088484 2.159585 3.324216 36 H 3.478783 4.393318 4.393455 3.716282 2.719983 37 H 5.619801 6.447337 7.277633 7.658501 7.171682 38 H 7.203119 7.825838 8.373689 8.753918 8.435803 39 H 9.221406 9.674462 9.978183 10.340651 10.172177 40 H 8.333531 8.617052 8.309086 8.278288 8.238801 41 H 5.998248 6.449317 6.271815 6.162850 5.940916 42 H 4.301862 5.233566 5.253073 4.242992 2.943947 43 H 4.682504 5.873578 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727441 3.024652 2.507773 1.399316 27 C 7.282588 5.975595 4.407023 3.777032 2.419864 28 C 7.446531 6.306986 5.212347 4.269528 2.795064 29 C 6.476999 5.511920 4.953693 3.762054 2.419902 30 C 5.118595 4.127835 3.772776 2.484192 1.398507 31 C 8.822203 7.723066 6.622630 5.703384 4.228931 32 H 6.336536 7.344899 9.049772 9.480728 10.914469 33 H 5.013457 6.460469 8.788292 8.611405 9.788194 34 H 2.957253 3.082327 4.330622 4.711450 6.048782 35 H 4.911947 5.351982 6.820699 6.401275 7.108936 36 H 1.084771 2.124518 4.474398 3.905414 4.936025 37 H 4.931793 3.482961 1.079515 2.208454 2.944538 38 H 6.307113 4.853122 2.725190 2.737166 2.160307 39 H 8.228434 6.870010 5.065828 4.650651 3.402160 40 H 6.930402 6.143477 5.894738 4.629145 3.402318 41 H 4.455433 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149342 6.477274 6.206939 7.349741 43 H 3.055404 4.069640 6.033442 6.079976 7.350453 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397346 0.000000 30 C 2.408671 2.783047 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928490 13.250623 13.647942 12.780754 11.405857 33 H 11.075556 12.195857 12.177313 11.026041 9.778409 34 H 6.957472 8.235122 8.702234 8.002969 6.681310 35 H 8.179780 9.038353 8.958814 7.997239 7.017502 36 H 6.266699 7.325086 7.300078 6.200697 4.912010 37 H 2.912609 4.248311 5.290048 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629539 9.736942 9.744205 8.637541 7.372467 43 H 8.475259 9.679360 9.902859 8.966687 7.654587 31 32 33 34 35 31 C 0.000000 32 H 15.059206 0.000000 33 H 13.464229 4.165480 0.000000 34 H 10.093327 5.613467 6.080082 0.000000 35 H 10.078895 8.068100 6.990101 4.187499 0.000000 36 H 8.614047 6.907122 4.888416 3.966263 5.163297 37 H 6.629582 9.734649 9.760872 5.038955 7.636595 38 H 4.579475 11.774124 11.296491 6.834086 8.511872 39 H 2.673054 14.055436 13.177933 9.004419 9.926806 40 H 2.673625 13.260587 11.199762 8.624795 8.188612 41 H 4.594425 10.786816 8.888500 6.298031 6.382566 42 H 11.046283 5.198020 2.576386 4.787133 6.238431 43 H 11.257312 4.795942 3.547666 4.770932 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630428 2.244212 0.000000 39 H 8.328833 4.695332 2.451466 0.000000 40 H 6.509417 6.336589 4.950424 4.296916 0.000000 41 H 4.093088 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880057 10.713807 8.884041 43 H 3.190406 6.906005 8.539551 10.563644 9.380994 41 42 43 41 H 0.000000 42 H 6.534184 0.000000 43 H 6.999226 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196627 0.0637311 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0154615132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000071 -0.000042 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2073 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3409 2669. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001171 0.000000075 -0.000000376 2 9 0.000000856 0.000002016 -0.000000387 3 9 0.000001474 -0.000000196 0.000000629 4 8 -0.000000422 -0.000000059 -0.000000254 5 1 -0.000000546 -0.000000076 -0.000000206 6 7 0.000000934 -0.000000318 0.000000210 7 7 -0.000000032 -0.000000096 0.000000070 8 7 0.000000351 -0.000000712 0.000000358 9 7 -0.000000154 -0.000000138 0.000000050 10 7 -0.000000412 -0.000000354 -0.000000087 11 6 0.000000141 -0.000000322 0.000000336 12 6 0.000000756 -0.000000717 0.000000696 13 6 0.000000065 -0.000000779 0.000000251 14 6 -0.000000046 -0.000000246 0.000000284 15 6 0.000000819 0.000000134 0.000000191 16 6 0.000000025 0.000001011 -0.000000257 17 6 0.000000539 0.000001563 -0.000000334 18 6 0.000001351 0.000001144 0.000000140 19 6 0.000001118 0.000000927 0.000000327 20 6 0.000001315 0.000000117 0.000000409 21 6 0.000000341 -0.000000249 0.000000103 22 6 -0.000000477 -0.000000180 -0.000000207 23 6 -0.000001195 0.000000180 -0.000000640 24 6 -0.000000795 -0.000000137 -0.000000243 25 6 -0.000000678 -0.000000048 -0.000000261 26 6 -0.000001190 0.000000030 -0.000000441 27 6 -0.000001040 0.000000288 -0.000000256 28 6 -0.000000606 -0.000000240 -0.000000052 29 6 -0.000000243 -0.000000411 0.000000310 30 6 -0.000000199 -0.000000324 0.000000035 31 6 -0.000000469 -0.000000334 -0.000000407 32 1 0.000000041 0.000000069 -0.000000066 33 1 0.000001268 -0.000000844 0.000000799 34 1 -0.000000177 0.000000828 -0.000000394 35 1 0.000001722 0.000001523 -0.000000002 36 1 0.000000379 -0.000000588 0.000000403 37 1 -0.000001624 0.000000303 -0.000000726 38 1 -0.000001545 0.000000168 -0.000000675 39 1 -0.000001427 0.000000104 -0.000000637 40 1 0.000000315 -0.000000548 0.000000265 41 1 0.000000225 -0.000000382 0.000000166 42 1 0.000000593 -0.000001003 0.000000579 43 1 -0.000000180 -0.000001180 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000097 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 125 178 DE= 5.91D-12 DEPred=-2.87D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00225 0.00268 0.00394 0.00629 0.00904 Eigenvalues --- 0.01233 0.01422 0.01568 0.01675 0.01829 Eigenvalues --- 0.01889 0.01982 0.02005 0.02051 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02491 0.02560 0.02597 0.02639 0.02833 Eigenvalues --- 0.03169 0.03837 0.04686 0.05358 0.05687 Eigenvalues --- 0.05753 0.05953 0.06644 0.06824 0.07602 Eigenvalues --- 0.08081 0.08524 0.09235 0.10333 0.12493 Eigenvalues --- 0.13143 0.14649 0.15586 0.15828 0.15897 Eigenvalues --- 0.15966 0.16001 0.16002 0.16019 0.16098 Eigenvalues --- 0.16517 0.17518 0.19480 0.20485 0.21268 Eigenvalues --- 0.22020 0.22567 0.22885 0.22967 0.23980 Eigenvalues --- 0.24101 0.24314 0.24399 0.24714 0.24996 Eigenvalues --- 0.25418 0.25855 0.26245 0.27462 0.28808 Eigenvalues --- 0.29296 0.29858 0.30931 0.31913 0.32496 Eigenvalues --- 0.33199 0.34307 0.34420 0.34976 0.35158 Eigenvalues --- 0.35293 0.35349 0.35393 0.35440 0.35475 Eigenvalues --- 0.35538 0.35637 0.35783 0.35813 0.35996 Eigenvalues --- 0.36046 0.36271 0.36962 0.40813 0.42582 Eigenvalues --- 0.42766 0.43810 0.45100 0.46089 0.46681 Eigenvalues --- 0.46943 0.47885 0.48447 0.49560 0.50293 Eigenvalues --- 0.51599 0.51699 0.51827 0.53056 0.53989 Eigenvalues --- 0.54783 0.56744 0.57496 0.59146 0.60842 Eigenvalues --- 0.65073 0.68275 1.33017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.53213922D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44753 0.55247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51646 0.00000 0.00000 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-0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 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 0.000026 0.000004 NO Predicted change in Energy=-3.262610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714883 5.283708 7.309078 2 9 0 -1.130382 7.886324 3.769001 3 9 0 3.826262 9.716507 3.933251 4 8 0 3.137656 5.680845 4.877198 5 1 0 3.380821 5.430045 3.960003 6 7 0 5.335924 7.391616 0.973701 7 7 0 4.510240 5.992801 2.527528 8 7 0 5.002896 7.110387 3.114365 9 7 0 2.012595 7.549076 8.470226 10 7 0 -0.431886 9.366614 15.445750 11 6 0 4.730214 6.212090 1.245450 12 6 0 5.485282 7.930078 2.170473 13 6 0 4.930819 7.266216 4.557755 14 6 0 3.525336 6.992669 5.056347 15 6 0 2.377736 8.046678 4.914718 16 6 0 1.040007 7.523726 4.556947 17 6 0 0.084627 8.353363 4.104014 18 6 0 0.277548 9.784795 4.203575 19 6 0 1.553429 10.216490 4.185661 20 6 0 2.587028 9.398804 4.376373 21 6 0 3.030375 7.621045 6.288096 22 6 0 2.280776 6.932586 7.358759 23 6 0 1.075224 5.487409 8.887499 24 6 0 1.326203 6.745614 9.353971 25 6 0 0.940866 7.293133 10.667801 26 6 0 0.253373 6.519225 11.609344 27 6 0 -0.101858 7.047240 12.837596 28 6 0 0.228680 8.370380 13.146654 29 6 0 0.915469 9.153483 12.215179 30 6 0 1.265650 8.614954 10.988935 31 6 0 -0.136923 8.921835 14.418742 32 1 0 4.443793 5.496631 0.488029 33 1 0 5.924449 8.890471 2.396098 34 1 0 0.834951 6.468742 4.676367 35 1 0 -0.580564 10.403751 4.459179 36 1 0 3.635202 8.426699 6.690383 37 1 0 0.561209 4.674014 9.376916 38 1 0 -0.009931 5.491686 11.387316 39 1 0 -0.634242 6.439768 13.560117 40 1 0 1.171434 10.179006 12.455074 41 1 0 1.797492 9.215130 10.261730 42 1 0 5.269830 8.266248 4.808480 43 1 0 5.592507 6.534115 5.027318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234624 0.000000 3 F 5.958510 5.286291 0.000000 4 O 2.845355 4.930353 4.201402 0.000000 5 H 3.743404 5.140111 4.309627 0.981466 0.000000 6 N 7.595539 7.061979 4.055014 4.795457 4.072859 7 N 5.583911 6.078100 4.038548 2.739024 1.908996 8 N 5.634129 6.216729 2.974374 2.937736 2.483904 9 N 2.562965 5.665117 5.345211 4.203082 5.167634 10 N 9.353297 11.790913 12.279735 11.748227 12.726182 11 C 6.835327 6.596814 4.508031 4.001006 3.130695 12 C 6.901047 6.806189 3.008498 4.230455 3.725766 13 C 4.673581 6.143682 2.759344 2.414721 2.476151 14 C 3.357542 4.912392 2.961620 1.379591 1.914327 15 C 3.715688 3.693951 2.418643 2.485166 2.960478 16 C 3.612114 2.337290 3.600069 2.810498 3.196757 17 C 4.727892 1.344100 3.985870 4.130515 4.408109 18 C 5.654191 2.403189 3.559650 5.047414 5.352894 19 C 5.840731 3.578564 2.340826 4.853872 5.128385 20 C 5.127906 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871151 3.251106 2.401359 3.216102 22 C 1.743991 5.043012 4.676841 2.908479 3.875471 23 C 1.715246 6.067826 7.070930 4.513708 5.440523 24 C 2.543586 6.207086 6.667886 4.945361 5.920056 25 C 3.989726 7.227405 7.717021 6.399723 7.376926 26 C 4.706889 8.078039 9.050445 7.371823 8.335447 27 C 6.080715 9.165224 10.091702 8.702265 9.672436 28 C 6.768577 9.487978 9.982056 9.169496 10.147715 29 C 6.299528 8.782319 8.796593 8.416846 9.385621 30 C 4.984011 7.641945 7.586358 7.033260 8.001468 31 C 8.198322 10.745987 11.237609 10.595658 11.573778 32 H 7.349762 6.895422 5.482541 4.583092 3.631659 33 H 7.407197 7.256984 2.729023 4.921765 4.570600 34 H 3.018238 2.587544 4.477515 2.442042 2.841395 35 H 6.293318 2.667599 4.490994 6.025424 6.378048 36 H 3.734810 5.615806 3.049899 3.327899 4.061973 37 H 2.445127 6.680503 8.106836 5.281975 6.153434 38 H 4.432862 8.064020 9.387682 7.233583 8.164924 39 H 6.777193 9.909825 11.104488 9.497172 10.454782 40 H 7.123241 9.273760 8.937756 9.029048 9.979993 41 H 4.917424 7.245253 6.664602 6.578784 7.519678 42 H 5.271261 6.495196 2.225570 3.351895 3.511739 43 H 4.669681 6.972020 3.800555 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631431 6.149764 0.000000 10 N 15.703772 14.236843 13.663473 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203582 14.605119 13 C 3.609055 2.433165 1.453566 4.889117 12.317415 14 C 4.483903 2.892179 2.443018 3.775254 11.368154 15 C 4.971076 3.803244 3.318038 3.608680 10.979018 16 C 5.595713 4.301719 4.237497 4.032408 11.141308 17 C 6.188694 5.257720 5.168536 4.840222 11.398616 18 C 6.461158 5.924866 5.537847 5.119876 11.272296 19 C 5.709980 5.415873 4.763861 5.067881 11.465311 20 C 4.812838 4.326411 3.558923 4.528918 11.473709 21 C 5.797499 4.356955 3.771496 2.408888 9.944691 22 C 7.093209 5.403194 5.045437 1.298976 8.870313 23 C 9.187370 7.245963 7.168664 2.302879 7.767256 24 C 9.312578 7.570016 7.251470 1.377567 6.860779 25 C 10.644332 8.983059 8.578338 2.458343 5.386331 26 C 11.819911 10.043776 9.750493 3.742930 4.826512 27 C 13.055269 11.343755 10.981972 4.878183 3.505836 28 C 13.237171 11.694036 11.181572 5.072068 2.591268 29 C 12.207188 10.805687 10.183620 4.219299 3.506762 30 C 10.879734 9.433900 8.845315 2.835123 4.828024 31 C 14.596669 13.098715 12.549424 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201310 33 H 2.148521 3.227035 2.129287 7.348263 14.523193 34 H 5.900863 4.283898 4.497035 4.116714 11.224177 35 H 7.498423 7.007428 6.620407 5.564363 11.036417 36 H 6.053454 4.900910 4.048601 2.563380 9.699541 37 H 10.039785 8.015495 8.055064 3.345832 7.735468 38 H 11.858806 9.958861 9.807668 4.102789 5.627077 39 H 13.963050 12.181277 11.888684 5.843227 3.487547 40 H 12.527348 11.279544 10.552032 4.848000 3.489235 41 H 10.105107 8.806832 8.111065 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953009 12.119072 43 H 4.151259 2.777278 2.083056 5.069470 12.363660 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147447 2.693469 1.564602 0.000000 16 C 5.128745 5.061704 3.899324 2.590035 1.480202 17 C 5.859856 5.751941 4.987319 3.820590 2.451459 18 C 6.429694 5.890159 5.302982 4.367072 2.817368 19 C 5.896781 4.974749 4.499926 3.878084 2.432918 20 C 4.954904 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870357 2.617946 2.687738 23 C 8.502060 8.398433 6.064359 4.790259 4.901977 24 C 8.810224 8.384720 6.022290 4.833921 4.743992 25 C 10.213154 9.657225 7.297473 6.185320 5.977490 26 C 11.293659 10.883734 8.494787 7.339732 7.187771 27 C 12.586668 12.074064 9.691829 8.585298 8.361773 28 C 12.905839 12.177942 9.853856 8.844156 8.513988 29 C 11.980777 11.102974 8.849913 7.920190 7.527282 30 C 10.616613 9.799981 7.524138 6.552374 6.201273 31 C 14.302705 13.513433 11.209913 10.236614 9.869949 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197128 5.480929 4.174466 2.767139 2.219657 35 H 7.490156 6.939144 6.342648 5.371267 3.809836 36 H 5.979201 4.909074 2.751990 2.176830 2.208761 37 H 9.266446 9.315646 7.002665 5.729706 5.880973 38 H 11.218084 11.004241 8.614109 7.404879 7.356865 39 H 13.434294 13.015129 10.615811 9.482716 9.295004 40 H 12.411970 11.377169 9.218730 8.392542 7.928364 41 H 9.945471 8.984408 6.793477 5.917836 5.503862 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739511 4.074935 3.652113 2.647956 22 C 3.120754 4.175529 4.701404 4.624025 3.882093 23 C 4.785552 5.663630 6.406478 6.685818 6.159125 24 C 4.868142 5.629247 6.071481 6.229770 5.779756 25 C 6.116007 6.703771 6.959496 7.137183 6.835625 26 C 7.166877 7.728035 8.093822 8.394700 8.127349 27 C 8.372576 8.832677 9.065565 9.361628 9.184348 28 C 8.669379 9.043804 9.054370 9.244591 9.139873 29 C 7.830717 8.192771 8.061718 8.124662 8.018801 30 C 6.527800 6.990379 6.956003 6.995161 6.788700 31 C 10.029700 10.332757 10.259928 10.452242 10.416170 32 H 5.678994 6.343390 7.039264 6.656107 5.813240 33 H 5.513169 6.108109 5.996189 4.905780 3.913857 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478785 4.393322 4.393459 3.716283 2.719982 37 H 5.619805 6.447344 7.277637 7.658503 7.171681 38 H 7.203159 7.825895 8.373742 8.753953 8.435822 39 H 9.221451 9.674529 9.978249 10.340694 10.172199 40 H 8.333559 8.617096 8.309132 8.278316 8.238813 41 H 5.998264 6.449343 6.271840 6.162864 5.940920 42 H 4.301861 5.233565 5.253073 4.242992 2.943948 43 H 4.682503 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703384 4.228931 32 H 6.336535 7.344900 9.049776 9.480731 10.914471 33 H 5.013458 6.460470 8.788293 8.611404 9.788190 34 H 2.957256 3.082335 4.330633 4.711472 6.048812 35 H 4.911952 5.351991 6.820709 6.401306 7.108986 36 H 1.084771 2.124517 4.474397 3.905410 4.936018 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402160 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149341 6.477273 6.206933 7.349730 43 H 3.055405 4.069639 6.033443 6.079968 7.350437 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928495 13.250628 13.647945 12.780755 11.405857 33 H 11.075551 12.195849 12.177304 11.026033 9.778404 34 H 6.957511 8.235164 8.702273 8.003000 6.681336 35 H 8.179845 9.038428 8.958889 7.997301 7.017551 36 H 6.266690 7.325076 7.300068 6.200688 4.912003 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629525 9.736925 9.744188 8.637526 7.372455 43 H 8.475237 9.679335 9.902834 8.966667 7.654572 31 32 33 34 35 31 C 0.000000 32 H 15.059209 0.000000 33 H 13.464219 4.165480 0.000000 34 H 10.093368 5.613459 6.080082 0.000000 35 H 10.078978 8.068087 6.990102 4.187499 0.000000 36 H 8.614036 6.907121 4.888417 3.966266 5.163303 37 H 6.629583 9.734654 9.760875 5.038963 7.636600 38 H 4.579475 11.774131 11.296487 6.834128 8.511937 39 H 2.673054 14.055442 13.177925 9.004465 9.926889 40 H 2.673625 13.260587 11.199754 8.624823 8.188672 41 H 4.594425 10.786815 8.888495 6.298048 6.382599 42 H 11.046263 5.198020 2.576386 4.787132 6.238433 43 H 11.257283 4.795943 3.547663 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630421 2.244214 0.000000 39 H 8.328823 4.695334 2.451466 0.000000 40 H 6.509408 6.336589 4.950424 4.296916 0.000000 41 H 4.093082 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880043 10.713788 8.884026 43 H 3.190407 6.906008 8.539528 10.563615 9.380974 41 42 43 41 H 0.000000 42 H 6.534175 0.000000 43 H 6.999217 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196615 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0146592685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 2106 1820. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001036 0.000000056 -0.000000455 2 9 0.000000619 0.000001987 -0.000000407 3 9 0.000001214 -0.000000280 0.000000654 4 8 -0.000000505 -0.000000111 -0.000000224 5 1 -0.000000542 -0.000000024 -0.000000142 6 7 0.000000755 -0.000000373 0.000000328 7 7 0.000000027 -0.000000177 0.000000103 8 7 0.000000349 -0.000000681 0.000000343 9 7 -0.000000342 -0.000000191 -0.000000040 10 7 -0.000000555 -0.000000233 0.000000055 11 6 0.000000201 -0.000000188 0.000000184 12 6 0.000000814 -0.000000713 0.000000650 13 6 0.000000221 -0.000000799 0.000000283 14 6 -0.000000022 -0.000000317 0.000000112 15 6 0.000000603 0.000000425 0.000000072 16 6 0.000000347 0.000000870 -0.000000167 17 6 0.000000589 0.000001285 -0.000000207 18 6 0.000001471 0.000001402 0.000000079 19 6 0.000001729 0.000000588 0.000000397 20 6 0.000001131 0.000000322 0.000000246 21 6 0.000000144 -0.000000251 0.000000131 22 6 -0.000000367 -0.000000113 -0.000000041 23 6 -0.000001178 0.000000156 -0.000000509 24 6 -0.000000702 -0.000000015 -0.000000294 25 6 -0.000000663 -0.000000098 -0.000000234 26 6 -0.000001186 0.000000046 -0.000000450 27 6 -0.000001103 0.000000187 -0.000000365 28 6 -0.000000634 -0.000000134 -0.000000000 29 6 -0.000000175 -0.000000437 0.000000224 30 6 -0.000000130 -0.000000297 0.000000077 31 6 -0.000000361 -0.000000467 -0.000000574 32 1 0.000000019 0.000000090 -0.000000032 33 1 0.000001253 -0.000000857 0.000000778 34 1 -0.000000177 0.000000905 -0.000000384 35 1 0.000001538 0.000001631 0.000000102 36 1 0.000000387 -0.000000622 0.000000371 37 1 -0.000001631 0.000000277 -0.000000724 38 1 -0.000001598 0.000000193 -0.000000693 39 1 -0.000001507 0.000000116 -0.000000657 40 1 0.000000338 -0.000000541 0.000000273 41 1 0.000000258 -0.000000422 0.000000224 42 1 0.000000601 -0.000001014 0.000000576 43 1 -0.000000189 -0.000001183 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000059 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 125 179 DE= 9.09D-13 DEPred=-3.26D-11 R=-2.79D-02 Trust test=-2.79D-02 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00119 0.00256 0.00405 0.00625 0.00900 Eigenvalues --- 0.01230 0.01412 0.01568 0.01673 0.01829 Eigenvalues --- 0.01890 0.01970 0.02014 0.02046 0.02121 Eigenvalues --- 0.02131 0.02154 0.02175 0.02182 0.02210 Eigenvalues --- 0.02227 0.02237 0.02267 0.02362 0.02449 Eigenvalues --- 0.02492 0.02560 0.02597 0.02644 0.02820 Eigenvalues --- 0.03035 0.03837 0.04882 0.05342 0.05693 Eigenvalues --- 0.05767 0.05967 0.06659 0.06834 0.07604 Eigenvalues --- 0.08081 0.08533 0.09240 0.10344 0.12509 Eigenvalues --- 0.13150 0.14796 0.15586 0.15831 0.15901 Eigenvalues --- 0.15968 0.16001 0.16003 0.16021 0.16101 Eigenvalues --- 0.16523 0.17519 0.19502 0.20473 0.21267 Eigenvalues --- 0.22021 0.22592 0.22886 0.22952 0.23980 Eigenvalues --- 0.24100 0.24319 0.24406 0.24724 0.24996 Eigenvalues --- 0.25413 0.25856 0.26242 0.27475 0.28903 Eigenvalues --- 0.29353 0.29876 0.30933 0.31914 0.32575 Eigenvalues --- 0.33201 0.34316 0.34424 0.34973 0.35158 Eigenvalues --- 0.35303 0.35382 0.35403 0.35470 0.35483 Eigenvalues --- 0.35558 0.35642 0.35789 0.35841 0.36002 Eigenvalues --- 0.36079 0.36286 0.36963 0.40998 0.42620 Eigenvalues --- 0.42768 0.43816 0.45217 0.46107 0.46819 Eigenvalues --- 0.47025 0.47883 0.48454 0.49559 0.50467 Eigenvalues --- 0.51623 0.51816 0.52100 0.53071 0.53995 Eigenvalues --- 0.54852 0.56946 0.57584 0.59503 0.60842 Eigenvalues --- 0.65135 0.68274 1.33008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.75268901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56657 0.43343 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 3.29567 0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 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=-1.212918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714897 5.283703 7.309083 2 9 0 -1.130383 7.886320 3.769012 3 9 0 3.826260 9.716507 3.933250 4 8 0 3.137660 5.680845 4.877198 5 1 0 3.380824 5.430045 3.960003 6 7 0 5.335916 7.391618 0.973697 7 7 0 4.510238 5.992802 2.527525 8 7 0 5.002895 7.110389 3.114361 9 7 0 2.012598 7.549076 8.470226 10 7 0 -0.431898 9.366618 15.445743 11 6 0 4.730208 6.212092 1.245447 12 6 0 5.485277 7.930080 2.170469 13 6 0 4.930821 7.266217 4.557752 14 6 0 3.525339 6.992669 5.056347 15 6 0 2.377738 8.046677 4.914720 16 6 0 1.040009 7.523724 4.556952 17 6 0 0.084626 8.353360 4.104021 18 6 0 0.277547 9.784793 4.203583 19 6 0 1.553427 10.216488 4.185666 20 6 0 2.587028 9.398803 4.376375 21 6 0 3.030380 7.621045 6.288097 22 6 0 2.280782 6.932585 7.358761 23 6 0 1.075236 5.487405 8.887503 24 6 0 1.326209 6.745612 9.353972 25 6 0 0.940867 7.293133 10.667801 26 6 0 0.253360 6.519229 11.609338 27 6 0 -0.101873 7.047246 12.837587 28 6 0 0.228674 8.370383 13.146650 29 6 0 0.915476 9.153481 12.215181 30 6 0 1.265661 8.614951 10.988939 31 6 0 -0.136932 8.921838 14.418737 32 1 0 4.443785 5.496633 0.488026 33 1 0 5.924445 8.890473 2.396093 34 1 0 0.834953 6.468740 4.676373 35 1 0 -0.580565 10.403747 4.459190 36 1 0 3.635207 8.426699 6.690383 37 1 0 0.561225 4.674009 9.376922 38 1 0 -0.009953 5.491694 11.387305 39 1 0 -0.634268 6.439778 13.560104 40 1 0 1.171449 10.179001 12.455080 41 1 0 1.797513 9.215123 10.261738 42 1 0 5.269832 8.266249 4.808476 43 1 0 5.592510 6.534117 5.027313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234629 0.000000 3 F 5.958511 5.286291 0.000000 4 O 2.845354 4.930354 4.201402 0.000000 5 H 3.743403 5.140112 4.309627 0.981466 0.000000 6 N 7.595539 7.061979 4.055012 4.795456 4.072859 7 N 5.583909 6.078100 4.038547 2.739023 1.908995 8 N 5.634128 6.216730 2.974373 2.937736 2.483904 9 N 2.562965 5.665110 5.345211 4.203082 5.167634 10 N 9.353297 11.790895 12.279733 11.748227 12.726181 11 C 6.835326 6.596813 4.508029 4.001006 3.130694 12 C 6.901046 6.806190 3.008497 4.230455 3.725766 13 C 4.673580 6.143682 2.759344 2.414721 2.476150 14 C 3.357541 4.912392 2.961620 1.379591 1.914327 15 C 3.715690 3.693951 2.418643 2.485166 2.960478 16 C 3.612117 2.337290 3.600069 2.810499 3.196757 17 C 4.727896 1.344100 3.985870 4.130515 4.408110 18 C 5.654194 2.403189 3.559650 5.047414 5.352895 19 C 5.840733 3.578564 2.340826 4.853871 5.128385 20 C 5.127908 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871151 3.251106 2.401358 3.216102 22 C 1.743991 5.043011 4.676842 2.908479 3.875471 23 C 1.715246 6.067825 7.070930 4.513708 5.440522 24 C 2.543586 6.207080 6.667886 4.945361 5.920056 25 C 3.989726 7.227395 7.717020 6.399723 7.376926 26 C 4.706889 8.078019 9.050443 7.371823 8.335447 27 C 6.080715 9.165202 10.091700 8.702266 9.672436 28 C 6.768577 9.487963 9.982055 9.169496 10.147715 29 C 6.299528 8.782312 8.796593 8.416846 9.385621 30 C 4.984011 7.641942 7.586359 7.033260 8.001468 31 C 8.198321 10.745970 11.237608 10.595657 11.573778 32 H 7.349761 6.895421 5.482539 4.583091 3.631659 33 H 7.407196 7.256985 2.729022 4.921765 4.570600 34 H 3.018241 2.587544 4.477515 2.442042 2.841396 35 H 6.293321 2.667599 4.490994 6.025424 6.378049 36 H 3.734809 5.615805 3.049900 3.327899 4.061973 37 H 2.445127 6.680504 8.106837 5.281974 6.153433 38 H 4.432862 8.063993 9.387679 7.233584 8.164924 39 H 6.777193 9.909798 11.104485 9.497172 10.454782 40 H 7.123241 9.273758 8.937758 9.029047 9.979993 41 H 4.917424 7.245259 6.664605 6.578783 7.519678 42 H 5.271260 6.495197 2.225571 3.351895 3.511739 43 H 4.669678 6.972020 3.800555 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631431 6.149764 0.000000 10 N 15.703772 14.236843 13.663474 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203582 14.605120 13 C 3.609055 2.433165 1.453565 4.889119 12.317419 14 C 4.483903 2.892178 2.443018 3.775254 11.368154 15 C 4.971075 3.803243 3.318038 3.608677 10.979014 16 C 5.595712 4.301719 4.237497 4.032404 11.141299 17 C 6.188694 5.257719 5.168537 4.840216 11.398603 18 C 6.461157 5.924865 5.537847 5.119870 11.272282 19 C 5.709979 5.415873 4.763861 5.067877 11.465302 20 C 4.812837 4.326410 3.558923 4.528916 11.473704 21 C 5.797498 4.356955 3.771496 2.408888 9.944691 22 C 7.093208 5.403193 5.045437 1.298976 8.870312 23 C 9.187369 7.245963 7.168664 2.302879 7.767256 24 C 9.312577 7.570016 7.251471 1.377567 6.860779 25 C 10.644332 8.983059 8.578339 2.458343 5.386331 26 C 11.819911 10.043776 9.750496 3.742930 4.826511 27 C 13.055269 11.343756 10.981975 4.878183 3.505835 28 C 13.237171 11.694036 11.181573 5.072068 2.591268 29 C 12.207187 10.805687 10.183621 4.219299 3.506762 30 C 10.879734 9.433900 8.845315 2.835123 4.828024 31 C 14.596669 13.098715 12.549425 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592945 16.201308 33 H 2.148521 3.227035 2.129288 7.348264 14.523195 34 H 5.900863 4.283897 4.497035 4.116709 11.224169 35 H 7.498422 7.007427 6.620408 5.564356 11.036399 36 H 6.053454 4.900909 4.048601 2.563381 9.699543 37 H 10.039785 8.015495 8.055063 3.345832 7.735468 38 H 11.858806 9.958862 9.807671 4.102790 5.627077 39 H 13.963050 12.181278 11.888687 5.843227 3.487547 40 H 12.527348 11.279544 10.552032 4.848000 3.489234 41 H 10.105106 8.806831 8.111065 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953012 12.119076 43 H 4.151259 2.777278 2.083056 5.069473 12.363666 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728994 4.147446 2.693469 1.564602 0.000000 16 C 5.128744 5.061703 3.899324 2.590035 1.480202 17 C 5.859855 5.751941 4.987319 3.820591 2.451459 18 C 6.429693 5.890158 5.302982 4.367072 2.817368 19 C 5.896779 4.974748 4.499926 3.878083 2.432917 20 C 4.954902 3.927215 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625058 6.179171 3.870358 2.617946 2.687738 23 C 8.502059 8.398433 6.064359 4.790259 4.901977 24 C 8.810223 8.384720 6.022291 4.833921 4.743990 25 C 10.213153 9.657226 7.297476 6.185320 5.977488 26 C 11.293659 10.883735 8.494792 7.339733 7.187766 27 C 12.586668 12.074066 9.691834 8.585299 8.361767 28 C 12.905838 12.177943 9.853859 8.844157 8.513984 29 C 11.980777 11.102974 8.849915 7.920190 7.527281 30 C 10.616612 9.799981 7.524138 6.552374 6.201273 31 C 14.302704 13.513434 11.209917 10.236614 9.869944 32 H 1.080558 3.136397 4.464448 4.893998 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431095 34 H 5.197127 5.480929 4.174467 2.767139 2.219658 35 H 7.490155 6.939144 6.342648 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266445 9.315646 7.002665 5.729706 5.880974 38 H 11.218083 11.004242 8.614115 7.404880 7.356858 39 H 13.434293 13.015131 10.615817 9.482717 9.294997 40 H 12.411970 11.377169 9.218730 8.392542 7.928365 41 H 9.945471 8.984407 6.793476 5.917836 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739510 4.074935 3.652113 2.647956 22 C 3.120753 4.175528 4.701403 4.624024 3.882093 23 C 4.785551 5.663629 6.406477 6.685817 6.159125 24 C 4.868138 5.629242 6.071475 6.229767 5.779755 25 C 6.116001 6.703762 6.959487 7.137177 6.835622 26 C 7.166866 7.728019 8.093805 8.394688 8.127343 27 C 8.372565 8.832660 9.065547 9.361616 9.184341 28 C 8.669372 9.043792 9.054357 9.244583 9.139869 29 C 7.830714 8.192766 8.061713 8.124659 8.018800 30 C 6.527798 6.990377 6.956001 6.995160 6.788700 31 C 10.029691 10.332744 10.259914 10.452233 10.416165 32 H 5.678992 6.343389 7.039262 6.656105 5.813238 33 H 5.513169 6.108109 5.996189 4.905780 3.913856 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478785 4.393321 4.393458 3.716283 2.719982 37 H 5.619806 6.447344 7.277638 7.658503 7.171682 38 H 7.203144 7.825874 8.373721 8.753938 8.435814 39 H 9.221436 9.674508 9.978227 10.340679 10.172191 40 H 8.333558 8.617095 8.309131 8.278316 8.238814 41 H 5.998268 6.449348 6.271847 6.162870 5.940924 42 H 4.301862 5.233565 5.253073 4.242993 2.943948 43 H 4.682503 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344899 9.049775 9.480730 10.914470 33 H 5.013458 6.460470 8.788294 8.611405 9.788191 34 H 2.957256 3.082334 4.330632 4.711468 6.048806 35 H 4.911951 5.351990 6.820708 6.401299 7.108975 36 H 1.084771 2.124517 4.474398 3.905411 4.936020 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149341 6.477273 6.206935 7.349733 43 H 3.055405 4.069639 6.033443 6.079970 7.350441 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928493 13.250625 13.647943 12.780754 11.405856 33 H 11.075553 12.195852 12.177306 11.026035 9.778404 34 H 6.957500 8.235153 8.702265 8.002997 6.681334 35 H 8.179824 9.038407 8.958873 7.997294 7.017547 36 H 6.266693 7.325079 7.300070 6.200689 4.912003 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629530 9.736931 9.744192 8.637528 7.372456 43 H 8.475245 9.679343 9.902840 8.966669 7.654573 31 32 33 34 35 31 C 0.000000 32 H 15.059207 0.000000 33 H 13.464221 4.165480 0.000000 34 H 10.093360 5.613458 6.080082 0.000000 35 H 10.078960 8.068086 6.990102 4.187499 0.000000 36 H 8.614038 6.907121 4.888417 3.966266 5.163302 37 H 6.629583 9.734652 9.760875 5.038963 7.636601 38 H 4.579474 11.774128 11.296489 6.834113 8.511912 39 H 2.673054 14.055439 13.177928 9.004451 9.926862 40 H 2.673625 13.260586 11.199754 8.624822 8.188671 41 H 4.594424 10.786814 8.888495 6.298051 6.382606 42 H 11.046267 5.198020 2.576386 4.787133 6.238433 43 H 11.257289 4.795943 3.547664 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630424 2.244213 0.000000 39 H 8.328826 4.695333 2.451466 0.000000 40 H 6.509409 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880049 10.713795 8.884026 43 H 3.190408 6.906007 8.539539 10.563626 9.380974 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999214 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196618 0.0637310 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0148712850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1210 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2752 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001109 0.000000118 -0.000000453 2 9 0.000000647 0.000001969 -0.000000439 3 9 0.000001459 -0.000000183 0.000000588 4 8 -0.000000490 -0.000000088 -0.000000200 5 1 -0.000000528 -0.000000033 -0.000000185 6 7 0.000000844 -0.000000357 0.000000423 7 7 -0.000000067 -0.000000276 0.000000045 8 7 0.000000354 -0.000000600 0.000000352 9 7 -0.000000208 -0.000000161 -0.000000017 10 7 -0.000000447 -0.000000334 -0.000000104 11 6 0.000000213 -0.000000218 0.000000197 12 6 0.000000831 -0.000000652 0.000000510 13 6 0.000000165 -0.000000802 0.000000343 14 6 -0.000000058 -0.000000297 0.000000179 15 6 0.000000503 0.000000176 0.000000119 16 6 0.000000222 0.000000948 -0.000000199 17 6 0.000000785 0.000001387 -0.000000168 18 6 0.000001385 0.000001225 0.000000077 19 6 0.000001435 0.000000852 0.000000323 20 6 0.000001123 0.000000152 0.000000446 21 6 0.000000161 -0.000000272 0.000000111 22 6 -0.000000381 -0.000000169 -0.000000114 23 6 -0.000001193 0.000000177 -0.000000601 24 6 -0.000000739 -0.000000081 -0.000000229 25 6 -0.000000676 -0.000000078 -0.000000243 26 6 -0.000001161 0.000000031 -0.000000494 27 6 -0.000001086 0.000000034 -0.000000363 28 6 -0.000000592 -0.000000226 -0.000000107 29 6 -0.000000119 -0.000000323 0.000000116 30 6 -0.000000162 -0.000000323 0.000000010 31 6 -0.000000535 -0.000000235 -0.000000101 32 1 0.000000039 0.000000082 -0.000000018 33 1 0.000001232 -0.000000895 0.000000792 34 1 -0.000000147 0.000000967 -0.000000390 35 1 0.000001625 0.000001597 0.000000050 36 1 0.000000390 -0.000000595 0.000000377 37 1 -0.000001645 0.000000296 -0.000000728 38 1 -0.000001563 0.000000187 -0.000000679 39 1 -0.000001458 0.000000097 -0.000000605 40 1 0.000000309 -0.000000508 0.000000282 41 1 0.000000203 -0.000000398 0.000000191 42 1 0.000000600 -0.000000993 0.000000581 43 1 -0.000000162 -0.000001199 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 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 125 180 DE= -1.27D-11 DEPred=-1.21D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00267 0.00397 0.00630 0.00905 Eigenvalues --- 0.01233 0.01421 0.01568 0.01674 0.01829 Eigenvalues --- 0.01889 0.01981 0.02006 0.02050 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02449 Eigenvalues --- 0.02491 0.02560 0.02597 0.02642 0.02833 Eigenvalues --- 0.03173 0.03837 0.04730 0.05355 0.05688 Eigenvalues --- 0.05754 0.05955 0.06647 0.06824 0.07603 Eigenvalues --- 0.08081 0.08526 0.09237 0.10341 0.12497 Eigenvalues --- 0.13146 0.14680 0.15588 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16523 0.17518 0.19485 0.20486 0.21270 Eigenvalues --- 0.22020 0.22575 0.22885 0.22965 0.23979 Eigenvalues --- 0.24101 0.24314 0.24402 0.24717 0.24996 Eigenvalues --- 0.25416 0.25855 0.26244 0.27470 0.28835 Eigenvalues --- 0.29318 0.29860 0.30941 0.31912 0.32516 Eigenvalues --- 0.33200 0.34309 0.34423 0.34975 0.35157 Eigenvalues --- 0.35295 0.35361 0.35391 0.35449 0.35475 Eigenvalues --- 0.35539 0.35638 0.35782 0.35817 0.35997 Eigenvalues --- 0.36046 0.36270 0.36962 0.40907 0.42608 Eigenvalues --- 0.42767 0.43813 0.45138 0.46097 0.46738 Eigenvalues --- 0.46963 0.47885 0.48448 0.49561 0.50340 Eigenvalues --- 0.51620 0.51769 0.51848 0.53061 0.53992 Eigenvalues --- 0.54810 0.56816 0.57522 0.59205 0.60842 Eigenvalues --- 0.65086 0.68274 1.33013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.37347152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.16145932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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2.10206 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 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D41 2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21240 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86201 D48 0.29380 -0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05223 -0.00000 0.00000 -0.00001 -0.00001 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00001 -0.00001 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21321 -0.00000 0.00000 -0.00001 -0.00001 1.21320 D58 -2.06714 -0.00000 0.00000 -0.00001 -0.00001 -2.06715 D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10101 -0.00000 0.00000 -0.00003 -0.00003 -0.10104 D76 3.01429 -0.00000 0.00000 -0.00003 -0.00003 3.01426 D77 1.23579 -0.00000 0.00000 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D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.799147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714830 5.283724 7.309063 2 9 0 -1.130375 7.886314 3.768934 3 9 0 3.826263 9.716510 3.933262 4 8 0 3.137647 5.680848 4.877202 5 1 0 3.380818 5.430047 3.960010 6 7 0 5.335953 7.391612 0.973722 7 7 0 4.510250 5.992802 2.527543 8 7 0 5.002902 7.110388 3.114383 9 7 0 2.012576 7.549081 8.470225 10 7 0 -0.431818 9.366592 15.445786 11 6 0 4.730238 6.212088 1.245467 12 6 0 5.485300 7.930077 2.170495 13 6 0 4.930812 7.266219 4.557772 14 6 0 3.525324 6.992672 5.056352 15 6 0 2.377724 8.046681 4.914707 16 6 0 1.040002 7.523725 4.556919 17 6 0 0.084627 8.353357 4.103964 18 6 0 0.277544 9.784791 4.203522 19 6 0 1.553424 10.216489 4.185628 20 6 0 2.587021 9.398805 4.376361 21 6 0 3.030350 7.621053 6.288093 22 6 0 2.280744 6.932596 7.358753 23 6 0 1.075180 5.487424 8.887487 24 6 0 1.326179 6.745621 9.353968 25 6 0 0.940859 7.293135 10.667805 26 6 0 0.253391 6.519218 11.609360 27 6 0 -0.101821 7.047228 12.837619 28 6 0 0.228710 8.370371 13.146674 29 6 0 0.915473 9.153482 12.215188 30 6 0 1.265636 8.614959 10.988936 31 6 0 -0.136872 8.921818 14.418771 32 1 0 4.443823 5.496628 0.488044 33 1 0 5.924467 8.890469 2.396123 34 1 0 0.834945 6.468741 4.676339 35 1 0 -0.580574 10.403745 4.459107 36 1 0 3.635172 8.426709 6.690384 37 1 0 0.561155 4.674033 9.376901 38 1 0 -0.009905 5.491677 11.387336 39 1 0 -0.634184 6.439749 13.560151 40 1 0 1.171434 10.179007 12.455080 41 1 0 1.797460 9.215140 10.261722 42 1 0 5.269821 8.266251 4.808499 43 1 0 5.592495 6.534119 5.027342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234613 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845358 4.930350 4.201403 0.000000 5 H 3.743406 5.140099 4.309629 0.981466 0.000000 6 N 7.595542 7.061964 4.055020 4.795458 4.072862 7 N 5.583914 6.078082 4.038550 2.739024 1.908997 8 N 5.634133 6.216718 2.974376 2.937736 2.483906 9 N 2.562965 5.665157 5.345207 4.203081 5.167633 10 N 9.353297 11.791017 12.279736 11.748224 12.726180 11 C 6.835330 6.596794 4.508035 4.001007 3.130697 12 C 6.901050 6.806178 3.008504 4.230457 3.725769 13 C 4.673588 6.143677 2.759342 2.414721 2.476152 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715682 3.693951 2.418642 2.485166 2.960476 16 C 3.612104 2.337290 3.600070 2.810497 3.196750 17 C 4.727882 1.344100 3.985871 4.130513 4.408100 18 C 5.654182 2.403188 3.559650 5.047413 5.352887 19 C 5.840724 3.578564 2.340826 4.853872 5.128382 20 C 5.127899 4.059018 1.353881 3.791733 4.068723 21 C 2.869856 4.871155 3.251100 2.401358 3.216102 22 C 1.743991 5.043026 4.676836 2.908479 3.875470 23 C 1.715246 6.067845 7.070925 4.513709 5.440523 24 C 2.543586 6.207128 6.667883 4.945361 5.920056 25 C 3.989726 7.227468 7.717019 6.399721 7.376925 26 C 4.706889 8.078121 9.050446 7.371821 8.335446 27 C 6.080716 9.165318 10.091704 8.702263 9.672435 28 C 6.768578 9.488068 9.982056 9.169494 10.147714 29 C 6.299528 8.782392 8.796590 8.416844 9.385620 30 C 4.984011 7.642004 7.586354 7.033258 8.001467 31 C 8.198322 10.746085 11.237610 10.595655 11.573776 32 H 7.349764 6.895398 5.482546 4.583093 3.631661 33 H 7.407201 7.256978 2.729029 4.921766 4.570603 34 H 3.018227 2.587543 4.477516 2.442040 2.841388 35 H 6.293310 2.667598 4.490993 6.025424 6.378041 36 H 3.734813 5.615811 3.049889 3.327899 4.061972 37 H 2.445127 6.680518 8.106832 5.281977 6.153436 38 H 4.432862 8.064105 9.387685 7.233582 8.164924 39 H 6.777194 9.909928 11.104492 9.497170 10.454781 40 H 7.123241 9.273829 8.937752 9.029045 9.979991 41 H 4.917423 7.245294 6.664595 6.578782 7.519676 42 H 5.271266 6.495194 2.225567 3.351894 3.511740 43 H 4.669692 6.972016 3.800553 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631428 6.149760 0.000000 10 N 15.703769 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889110 12.317395 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971076 3.803240 3.318037 3.608690 10.979040 16 C 5.595708 4.301711 4.237492 4.032432 11.141358 17 C 6.188683 5.257705 5.168527 4.840256 11.398697 18 C 6.461146 5.924853 5.537839 5.119911 11.272382 19 C 5.709973 5.415865 4.763856 5.067904 11.465369 20 C 4.812837 4.326407 3.558921 4.528928 11.473736 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245965 7.168664 2.302879 7.767257 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458342 5.386331 26 C 11.819912 10.043773 9.750486 3.742930 4.826511 27 C 13.055269 11.343751 10.981963 4.878183 3.505835 28 C 13.237170 11.694031 11.181562 5.072068 2.591268 29 C 12.207185 10.805682 10.183612 4.219299 3.506762 30 C 10.879732 9.433896 8.845308 2.835123 4.828024 31 C 14.596667 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201313 33 H 2.148521 3.227035 2.129287 7.348260 14.523180 34 H 5.900859 4.283890 4.497031 4.116736 11.224224 35 H 7.498410 7.007414 6.620400 5.564405 11.036528 36 H 6.053454 4.900909 4.048601 2.563373 9.699529 37 H 10.039788 8.015498 8.055065 3.345831 7.735469 38 H 11.858807 9.958858 9.807661 4.102789 5.627077 39 H 13.963050 12.181272 11.888674 5.843227 3.487547 40 H 12.527345 11.279539 10.552023 4.848000 3.489235 41 H 10.105104 8.806828 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119048 43 H 4.151258 2.777279 2.083056 5.069458 12.363625 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728992 4.147447 2.693470 1.564603 0.000000 16 C 5.128737 5.061700 3.899322 2.590035 1.480202 17 C 5.859841 5.751933 4.987316 3.820589 2.451459 18 C 6.429679 5.890151 5.302980 4.367072 2.817369 19 C 5.896771 4.974745 4.499926 3.878085 2.432919 20 C 4.954900 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297462 6.185318 5.977504 26 C 11.293660 10.883729 8.494773 7.339730 7.187789 27 C 12.586669 12.074058 9.691812 8.585295 8.361793 28 C 12.905838 12.177935 9.853839 8.844153 8.514007 29 C 11.980776 11.102967 8.849899 7.920186 7.527297 30 C 10.616611 9.799976 7.524127 6.552371 6.201285 31 C 14.302703 13.513424 11.209894 10.236610 9.869969 32 H 1.080558 3.136397 4.464448 4.893999 5.510615 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197120 5.480926 4.174464 2.767138 2.219658 35 H 7.490140 6.939136 6.342648 5.371268 3.809837 36 H 5.979199 4.909074 2.751990 2.176830 2.208761 37 H 9.266449 9.315648 7.002666 5.729707 5.880974 38 H 11.218086 11.004237 8.614095 7.404877 7.356884 39 H 13.434295 13.015122 10.615793 9.482712 9.295026 40 H 12.411968 11.377162 9.218716 8.392539 7.928378 41 H 9.945469 8.984403 6.793470 5.917834 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074940 3.652117 2.647955 22 C 3.120761 4.175541 4.701415 4.624032 3.882094 23 C 4.785560 5.663644 6.406490 6.685825 6.159126 24 C 4.868165 5.629281 6.071514 6.229791 5.779765 25 C 6.116040 6.703821 6.959547 7.137216 6.835640 26 C 7.166919 7.728099 8.093886 8.394742 8.127369 27 C 8.372623 8.832750 9.065639 9.361677 9.184372 28 C 8.669423 9.043873 9.054443 9.244640 9.139896 29 C 7.830753 8.192829 8.061780 8.124703 8.018819 30 C 6.527829 6.990426 6.956053 6.995193 6.788713 31 C 10.029747 10.332833 10.260009 10.452296 10.416195 32 H 5.678984 6.343372 7.039246 6.656096 5.813235 33 H 5.513168 6.108104 5.996185 4.905780 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393465 3.716287 2.719980 37 H 5.619811 6.447354 7.277646 7.658507 7.171681 38 H 7.203203 7.825960 8.373807 8.753996 8.435843 39 H 9.221501 9.674608 9.978329 10.340748 10.172225 40 H 8.333592 8.617150 8.309191 8.278355 8.238829 41 H 5.998284 6.449375 6.271876 6.162886 5.940927 42 H 4.301861 5.233563 5.253073 4.242994 2.943948 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344900 9.049779 9.480733 10.914474 33 H 5.013458 6.460470 8.788294 8.611401 9.788184 34 H 2.957258 3.082343 4.330643 4.711495 6.048844 35 H 4.911959 5.352006 6.820726 6.401347 7.109050 36 H 1.084771 2.124516 4.474396 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206925 7.349717 43 H 3.055406 4.069638 6.033442 6.079957 7.350418 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647948 12.780756 11.405858 33 H 11.075544 12.195840 12.177294 11.026025 9.778397 34 H 6.957552 8.235209 8.702315 8.003034 6.681364 35 H 8.179925 9.038522 8.958983 7.997382 7.017615 36 H 6.266681 7.325066 7.300058 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629508 9.736906 9.744168 8.637509 7.372442 43 H 8.475212 9.679305 9.902806 8.966644 7.654554 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093413 5.613450 6.080081 0.000000 35 H 10.079082 8.068067 6.990098 4.187498 0.000000 36 H 8.614025 6.907120 4.888417 3.966268 5.163312 37 H 6.629583 9.734657 9.760876 5.038970 7.636613 38 H 4.579474 11.774137 11.296480 6.834172 8.512017 39 H 2.673054 14.055448 13.177915 9.004515 9.926991 40 H 2.673625 13.260586 11.199744 8.624854 8.188750 41 H 4.594424 10.786814 8.888489 6.298066 6.382646 42 H 11.046241 5.198020 2.576386 4.787132 6.238435 43 H 11.257250 4.795943 3.547661 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328812 4.695335 2.451466 0.000000 40 H 6.509399 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880026 10.713767 8.884009 43 H 3.190410 6.906009 8.539502 10.563582 9.380953 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999207 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137846522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000058 0.000036 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2387 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2001 1915. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001029 0.000000040 -0.000000481 2 9 0.000000731 0.000002026 -0.000000359 3 9 0.000001156 -0.000000330 0.000000660 4 8 -0.000000658 -0.000000085 -0.000000119 5 1 -0.000000471 -0.000000039 -0.000000216 6 7 0.000000696 -0.000000440 0.000000282 7 7 0.000000074 -0.000000082 0.000000199 8 7 0.000000278 -0.000000749 0.000000305 9 7 -0.000000400 -0.000000254 0.000000050 10 7 -0.000000526 -0.000000272 -0.000000101 11 6 0.000000230 -0.000000155 0.000000108 12 6 0.000000823 -0.000000711 0.000000805 13 6 0.000000276 -0.000000844 0.000000240 14 6 0.000000243 -0.000000251 -0.000000039 15 6 0.000000643 0.000000359 0.000000187 16 6 0.000000373 0.000000768 -0.000000189 17 6 0.000000319 0.000001503 -0.000000315 18 6 0.000001465 0.000001351 0.000000112 19 6 0.000001713 0.000000375 0.000000457 20 6 0.000001243 0.000000614 0.000000122 21 6 0.000000011 -0.000000309 0.000000134 22 6 -0.000000316 -0.000000036 0.000000017 23 6 -0.000001201 0.000000157 -0.000000370 24 6 -0.000000666 0.000000031 -0.000000379 25 6 -0.000000684 -0.000000151 -0.000000214 26 6 -0.000001147 0.000000069 -0.000000482 27 6 -0.000001193 -0.000000236 -0.000000577 28 6 -0.000000544 -0.000000196 -0.000000287 29 6 0.000000041 -0.000000305 -0.000000096 30 6 -0.000000107 -0.000000299 0.000000059 31 6 -0.000000577 -0.000000182 0.000000166 32 1 0.000000012 0.000000087 -0.000000039 33 1 0.000001260 -0.000000831 0.000000740 34 1 -0.000000176 0.000000826 -0.000000353 35 1 0.000001558 0.000001635 0.000000118 36 1 0.000000412 -0.000000615 0.000000331 37 1 -0.000001633 0.000000279 -0.000000745 38 1 -0.000001630 0.000000236 -0.000000678 39 1 -0.000001559 0.000000117 -0.000000593 40 1 0.000000342 -0.000000476 0.000000327 41 1 0.000000244 -0.000000434 0.000000283 42 1 0.000000604 -0.000001038 0.000000574 43 1 -0.000000231 -0.000001153 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000099 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.82D-12 DEPred=-1.80D-11 R= 1.01D-01 Trust test= 1.01D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00216 0.00267 0.00397 0.00630 0.00905 Eigenvalues --- 0.01233 0.01421 0.01568 0.01674 0.01829 Eigenvalues --- 0.01889 0.01981 0.02006 0.02050 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02449 Eigenvalues --- 0.02491 0.02560 0.02597 0.02642 0.02833 Eigenvalues --- 0.03173 0.03837 0.04730 0.05355 0.05688 Eigenvalues --- 0.05754 0.05955 0.06647 0.06824 0.07603 Eigenvalues --- 0.08081 0.08526 0.09237 0.10341 0.12497 Eigenvalues --- 0.13146 0.14680 0.15588 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16523 0.17518 0.19485 0.20486 0.21270 Eigenvalues --- 0.22020 0.22575 0.22885 0.22965 0.23979 Eigenvalues --- 0.24101 0.24314 0.24402 0.24717 0.24996 Eigenvalues --- 0.25416 0.25855 0.26244 0.27470 0.28835 Eigenvalues --- 0.29318 0.29860 0.30941 0.31912 0.32516 Eigenvalues --- 0.33200 0.34309 0.34423 0.34975 0.35157 Eigenvalues --- 0.35295 0.35361 0.35391 0.35449 0.35475 Eigenvalues --- 0.35539 0.35638 0.35782 0.35817 0.35997 Eigenvalues --- 0.36046 0.36270 0.36962 0.40907 0.42608 Eigenvalues --- 0.42767 0.43813 0.45138 0.46097 0.46738 Eigenvalues --- 0.46963 0.47885 0.48448 0.49561 0.50340 Eigenvalues --- 0.51620 0.51769 0.51848 0.53061 0.53992 Eigenvalues --- 0.54810 0.56816 0.57522 0.59205 0.60842 Eigenvalues --- 0.65086 0.68274 1.33013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.02143942D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31459 0.68541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 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-0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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=-4.509605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714872 5.283712 7.309075 2 9 0 -1.130380 7.886315 3.768982 3 9 0 3.826259 9.716509 3.933253 4 8 0 3.137656 5.680846 4.877200 5 1 0 3.380823 5.430046 3.960006 6 7 0 5.335930 7.391616 0.973706 7 7 0 4.510244 5.992802 2.527533 8 7 0 5.002898 7.110389 3.114370 9 7 0 2.012590 7.549078 8.470225 10 7 0 -0.431867 9.366608 15.445760 11 6 0 4.730221 6.212090 1.245456 12 6 0 5.485285 7.930080 2.170479 13 6 0 4.930817 7.266219 4.557759 14 6 0 3.525334 6.992671 5.056349 15 6 0 2.377732 8.046678 4.914715 16 6 0 1.040006 7.523723 4.556939 17 6 0 0.084625 8.353357 4.104000 18 6 0 0.277544 9.784790 4.203560 19 6 0 1.553424 10.216487 4.185651 20 6 0 2.587024 9.398804 4.376369 21 6 0 3.030368 7.621049 6.288096 22 6 0 2.280768 6.932589 7.358758 23 6 0 1.075215 5.487413 8.887497 24 6 0 1.326197 6.745616 9.353970 25 6 0 0.940864 7.293134 10.667802 26 6 0 0.253368 6.519227 11.609344 27 6 0 -0.101857 7.047241 12.837598 28 6 0 0.228688 8.370378 13.146659 29 6 0 0.915480 9.153479 12.215186 30 6 0 1.265656 8.614953 10.988940 31 6 0 -0.136908 8.921830 14.418750 32 1 0 4.443802 5.496630 0.488034 33 1 0 5.924452 8.890473 2.396104 34 1 0 0.834951 6.468739 4.676359 35 1 0 -0.580571 10.403744 4.459159 36 1 0 3.635193 8.426704 6.690383 37 1 0 0.561199 4.674018 9.376914 38 1 0 -0.009943 5.491691 11.387313 39 1 0 -0.634244 6.439770 13.560118 40 1 0 1.171452 10.179000 12.455084 41 1 0 1.797501 9.215127 10.261735 42 1 0 5.269827 8.266252 4.808484 43 1 0 5.592505 6.534120 5.027325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234622 0.000000 3 F 5.958509 5.286291 0.000000 4 O 2.845356 4.930353 4.201402 0.000000 5 H 3.743404 5.140108 4.309628 0.981466 0.000000 6 N 7.595540 7.061974 4.055015 4.795457 4.072860 7 N 5.583911 6.078095 4.038548 2.739023 1.908996 8 N 5.634130 6.216726 2.974375 2.937736 2.483904 9 N 2.562965 5.665128 5.345210 4.203082 5.167634 10 N 9.353297 11.790943 12.279735 11.748225 12.726181 11 C 6.835327 6.596807 4.508031 4.001006 3.130695 12 C 6.901047 6.806186 3.008499 4.230456 3.725767 13 C 4.673583 6.143680 2.759343 2.414721 2.476151 14 C 3.357542 4.912391 2.961620 1.379591 1.914327 15 C 3.715687 3.693951 2.418643 2.485166 2.960477 16 C 3.612112 2.337290 3.600070 2.810498 3.196755 17 C 4.727889 1.344100 3.985870 4.130514 4.408107 18 C 5.654188 2.403189 3.559650 5.047414 5.352893 19 C 5.840729 3.578564 2.340826 4.853871 5.128384 20 C 5.127904 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871152 3.251105 2.401358 3.216102 22 C 1.743991 5.043016 4.676840 2.908479 3.875471 23 C 1.715246 6.067831 7.070929 4.513708 5.440523 24 C 2.543586 6.207098 6.667885 4.945361 5.920056 25 C 3.989726 7.227422 7.717021 6.399722 7.376926 26 C 4.706889 8.078054 9.050445 7.371823 8.335446 27 C 6.080715 9.165243 10.091702 8.702265 9.672436 28 C 6.768577 9.488003 9.982056 9.169495 10.147714 29 C 6.299528 8.782346 8.796594 8.416845 9.385620 30 C 4.984011 7.641969 7.586359 7.033259 8.001467 31 C 8.198321 10.746015 11.237610 10.595656 11.573778 32 H 7.349762 6.895413 5.482542 4.583092 3.631659 33 H 7.407198 7.256982 2.729025 4.921765 4.570601 34 H 3.018236 2.587544 4.477515 2.442041 2.841393 35 H 6.293315 2.667599 4.490994 6.025424 6.378046 36 H 3.734811 5.615807 3.049897 3.327899 4.061973 37 H 2.445127 6.680508 8.106835 5.281975 6.153434 38 H 4.432862 8.064029 9.387681 7.233584 8.164924 39 H 6.777194 9.909843 11.104488 9.497171 10.454782 40 H 7.123241 9.273791 8.937757 9.029046 9.979992 41 H 4.917423 7.245279 6.664603 6.578782 7.519677 42 H 5.271262 6.495196 2.225570 3.351894 3.511740 43 H 4.669684 6.972019 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149763 0.000000 10 N 15.703771 14.236840 13.663469 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605116 13 C 3.609055 2.433165 1.453565 4.889116 12.317410 14 C 4.483903 2.892178 2.443018 3.775253 11.368152 15 C 4.971075 3.803242 3.318037 3.608682 10.979025 16 C 5.595710 4.301716 4.237495 4.032415 11.141322 17 C 6.188690 5.257715 5.168534 4.840231 11.398639 18 C 6.461154 5.924862 5.537845 5.119885 11.272320 19 C 5.709978 5.415871 4.763860 5.067887 11.465327 20 C 4.812837 4.326409 3.558923 4.528920 11.473716 21 C 5.797499 4.356954 3.771496 2.408888 9.944691 22 C 7.093208 5.403193 5.045437 1.298976 8.870312 23 C 9.187370 7.245963 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251469 1.377567 6.860779 25 C 10.644332 8.983057 8.578337 2.458342 5.386331 26 C 11.819911 10.043775 9.750492 3.742930 4.826511 27 C 13.055269 11.343754 10.981970 4.878183 3.505835 28 C 13.237170 11.694034 11.181569 5.072068 2.591268 29 C 12.207187 10.805685 10.183617 4.219299 3.506762 30 C 10.879733 9.433898 8.845312 2.835123 4.828024 31 C 14.596668 13.098713 12.549420 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592945 16.201310 33 H 2.148521 3.227035 2.129288 7.348262 14.523189 34 H 5.900861 4.283894 4.497033 4.116720 11.224191 35 H 7.498419 7.007424 6.620405 5.564373 11.036447 36 H 6.053454 4.900909 4.048601 2.563378 9.699537 37 H 10.039786 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958861 9.807668 4.102789 5.627077 39 H 13.963050 12.181276 11.888682 5.843227 3.487547 40 H 12.527347 11.279541 10.552028 4.848000 3.489235 41 H 10.105106 8.806829 8.111062 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953007 12.119065 43 H 4.151259 2.777278 2.083056 5.069467 12.363650 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728993 4.147446 2.693469 1.564602 0.000000 16 C 5.128741 5.061702 3.899324 2.590035 1.480202 17 C 5.859851 5.751938 4.987318 3.820590 2.451459 18 C 6.429689 5.890156 5.302981 4.367072 2.817369 19 C 5.896777 4.974748 4.499926 3.878084 2.432918 20 C 4.954902 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687739 23 C 8.502060 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022288 4.833921 4.743994 25 C 10.213153 9.657224 7.297470 6.185319 5.977494 26 C 11.293659 10.883733 8.494786 7.339732 7.187774 27 C 12.586668 12.074063 9.691826 8.585297 8.361777 28 C 12.905838 12.177940 9.853852 8.844155 8.513994 29 C 11.980776 11.102971 8.849908 7.920188 7.527288 30 C 10.616612 9.799979 7.524133 6.552372 6.201279 31 C 14.302704 13.513430 11.209908 10.236613 9.869954 32 H 1.080558 3.136397 4.464448 4.893998 5.510616 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197124 5.480927 4.174466 2.767139 2.219658 35 H 7.490151 6.939142 6.342648 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266446 9.315647 7.002665 5.729706 5.880974 38 H 11.218084 11.004240 8.614109 7.404879 7.356866 39 H 13.434293 13.015128 10.615809 9.482715 9.295007 40 H 12.411969 11.377166 9.218723 8.392541 7.928372 41 H 9.945470 8.984405 6.793472 5.917835 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074936 3.652114 2.647955 22 C 3.120756 4.175533 4.701407 4.624026 3.882094 23 C 4.785555 5.663634 6.406481 6.685819 6.159125 24 C 4.868148 5.629256 6.071489 6.229775 5.779759 25 C 6.116016 6.703784 6.959509 7.137191 6.835629 26 C 7.166884 7.728047 8.093832 8.394706 8.127352 27 C 8.372586 8.832692 9.065579 9.361637 9.184352 28 C 8.669392 9.043823 9.054389 9.244604 9.139880 29 C 7.830732 8.192793 8.061741 8.124677 8.018809 30 C 6.527813 6.990398 6.956024 6.995174 6.788707 31 C 10.029714 10.332779 10.259950 10.452257 10.416177 32 H 5.678989 6.343384 7.039258 6.656103 5.813238 33 H 5.513169 6.108107 5.996188 4.905781 3.913857 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478786 4.393323 4.393460 3.716284 2.719981 37 H 5.619807 6.447347 7.277640 7.658504 7.171682 38 H 7.203163 7.825901 8.373748 8.753956 8.435823 39 H 9.221459 9.674542 9.978261 10.340702 10.172203 40 H 8.333575 8.617121 8.309158 8.278334 8.238822 41 H 5.998279 6.449364 6.271863 6.162880 5.940928 42 H 4.301861 5.233565 5.253073 4.242993 2.943948 43 H 4.682502 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344899 9.049776 9.480731 10.914471 33 H 5.013458 6.460470 8.788294 8.611403 9.788189 34 H 2.957257 3.082338 4.330636 4.711479 6.048821 35 H 4.911953 5.351994 6.820712 6.401316 7.109002 36 H 1.084771 2.124516 4.474397 3.905408 4.936016 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206931 7.349727 43 H 3.055405 4.069639 6.033443 6.079965 7.350432 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928495 13.250628 13.647945 12.780755 11.405857 33 H 11.075550 12.195848 12.177302 11.026031 9.778401 34 H 6.957519 8.235174 8.702286 8.003014 6.681349 35 H 8.179857 9.038446 8.958914 7.997329 7.017575 36 H 6.266689 7.325074 7.300065 6.200685 4.911999 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629523 9.736922 9.744182 8.637519 7.372450 43 H 8.475234 9.679329 9.902826 8.966658 7.654563 31 32 33 34 35 31 C 0.000000 32 H 15.059208 0.000000 33 H 13.464216 4.165480 0.000000 34 H 10.093382 5.613454 6.080081 0.000000 35 H 10.079006 8.068081 6.990101 4.187498 0.000000 36 H 8.614033 6.907120 4.888417 3.966267 5.163304 37 H 6.629583 9.734654 9.760875 5.038966 7.636603 38 H 4.579474 11.774131 11.296487 6.834133 8.511944 39 H 2.673054 14.055442 13.177923 9.004474 9.926904 40 H 2.673625 13.260586 11.199750 8.624838 8.188706 41 H 4.594424 10.786814 8.888492 6.298062 6.382627 42 H 11.046257 5.198020 2.576386 4.787132 6.238434 43 H 11.257273 4.795943 3.547663 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630420 2.244214 0.000000 39 H 8.328821 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093077 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880042 10.713785 8.884018 43 H 3.190408 6.906008 8.539528 10.563610 9.380963 41 42 43 41 H 0.000000 42 H 6.534169 0.000000 43 H 6.999207 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196611 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0144500807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000039 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3314 1212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3314 1212. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 0.000000171 -0.000000465 2 9 0.000000489 0.000001939 -0.000000481 3 9 0.000001496 -0.000000168 0.000000572 4 8 -0.000000515 -0.000000080 -0.000000182 5 1 -0.000000509 -0.000000030 -0.000000174 6 7 0.000000826 -0.000000376 0.000000533 7 7 -0.000000130 -0.000000401 0.000000025 8 7 0.000000380 -0.000000518 0.000000336 9 7 -0.000000175 -0.000000214 -0.000000043 10 7 -0.000000435 -0.000000340 -0.000000123 11 6 0.000000245 -0.000000169 0.000000134 12 6 0.000000873 -0.000000612 0.000000431 13 6 0.000000187 -0.000000811 0.000000414 14 6 -0.000000046 -0.000000293 0.000000105 15 6 0.000000344 0.000000163 0.000000096 16 6 0.000000336 0.000000918 -0.000000151 17 6 0.000000990 0.000001338 -0.000000103 18 6 0.000001302 0.000001261 0.000000079 19 6 0.000001527 0.000000849 0.000000307 20 6 0.000001092 0.000000106 0.000000474 21 6 0.000000086 -0.000000278 0.000000127 22 6 -0.000000355 -0.000000136 -0.000000121 23 6 -0.000001220 0.000000138 -0.000000546 24 6 -0.000000749 -0.000000044 -0.000000233 25 6 -0.000000694 -0.000000087 -0.000000226 26 6 -0.000001143 0.000000049 -0.000000479 27 6 -0.000001098 -0.000000029 -0.000000407 28 6 -0.000000563 -0.000000237 -0.000000182 29 6 -0.000000093 -0.000000322 0.000000068 30 6 -0.000000176 -0.000000316 0.000000021 31 6 -0.000000571 -0.000000203 -0.000000015 32 1 0.000000039 0.000000087 -0.000000001 33 1 0.000001219 -0.000000919 0.000000781 34 1 -0.000000144 0.000001049 -0.000000393 35 1 0.000001599 0.000001624 0.000000049 36 1 0.000000405 -0.000000601 0.000000359 37 1 -0.000001651 0.000000285 -0.000000726 38 1 -0.000001567 0.000000189 -0.000000667 39 1 -0.000001458 0.000000096 -0.000000588 40 1 0.000000303 -0.000000495 0.000000292 41 1 0.000000195 -0.000000394 0.000000207 42 1 0.000000610 -0.000000992 0.000000573 43 1 -0.000000164 -0.000001201 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000046 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 125 182 DE= -2.14D-11 DEPred=-4.51D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00227 0.00275 0.00396 0.00631 0.00908 Eigenvalues --- 0.01233 0.01424 0.01568 0.01674 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02052 0.02121 Eigenvalues --- 0.02135 0.02149 0.02175 0.02185 0.02213 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02449 Eigenvalues --- 0.02491 0.02560 0.02597 0.02643 0.02837 Eigenvalues --- 0.03190 0.03837 0.04712 0.05357 0.05688 Eigenvalues --- 0.05753 0.05955 0.06647 0.06823 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10342 0.12496 Eigenvalues --- 0.13143 0.14662 0.15587 0.15828 0.15898 Eigenvalues --- 0.15966 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16519 0.17518 0.19478 0.20486 0.21272 Eigenvalues --- 0.22020 0.22570 0.22885 0.22969 0.23980 Eigenvalues --- 0.24101 0.24314 0.24403 0.24716 0.24996 Eigenvalues --- 0.25417 0.25855 0.26243 0.27445 0.28827 Eigenvalues --- 0.29313 0.29860 0.30928 0.31913 0.32498 Eigenvalues --- 0.33200 0.34309 0.34422 0.34974 0.35158 Eigenvalues --- 0.35295 0.35360 0.35393 0.35446 0.35475 Eigenvalues --- 0.35540 0.35638 0.35783 0.35821 0.35994 Eigenvalues --- 0.36040 0.36268 0.36962 0.40866 0.42594 Eigenvalues --- 0.42766 0.43812 0.45125 0.46094 0.46709 Eigenvalues --- 0.46953 0.47888 0.48448 0.49561 0.50315 Eigenvalues --- 0.51617 0.51743 0.51836 0.53056 0.53990 Eigenvalues --- 0.54805 0.56762 0.57508 0.59193 0.60842 Eigenvalues --- 0.65077 0.68275 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.55299128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67357 0.32643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.461035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714857 5.283717 7.309071 2 9 0 -1.130379 7.886314 3.768965 3 9 0 3.826260 9.716509 3.933255 4 8 0 3.137653 5.680847 4.877201 5 1 0 3.380822 5.430046 3.960008 6 7 0 5.335939 7.391614 0.973712 7 7 0 4.510247 5.992802 2.527537 8 7 0 5.002900 7.110389 3.114374 9 7 0 2.012585 7.549080 8.470225 10 7 0 -0.431849 9.366601 15.445770 11 6 0 4.730227 6.212089 1.245460 12 6 0 5.485291 7.930079 2.170485 13 6 0 4.930815 7.266220 4.557764 14 6 0 3.525330 6.992672 5.056350 15 6 0 2.377729 8.046679 4.914712 16 6 0 1.040004 7.523724 4.556932 17 6 0 0.084626 8.353357 4.103987 18 6 0 0.277543 9.784790 4.203546 19 6 0 1.553423 10.216487 4.185642 20 6 0 2.587022 9.398804 4.376365 21 6 0 3.030361 7.621051 6.288095 22 6 0 2.280759 6.932592 7.358756 23 6 0 1.075203 5.487417 8.887494 24 6 0 1.326191 6.745618 9.353970 25 6 0 0.940862 7.293135 10.667804 26 6 0 0.253374 6.519224 11.609349 27 6 0 -0.101846 7.047237 12.837605 28 6 0 0.228696 8.370375 13.146665 29 6 0 0.915480 9.153480 12.215188 30 6 0 1.265651 8.614954 10.988940 31 6 0 -0.136895 8.921825 14.418758 32 1 0 4.443810 5.496629 0.488038 33 1 0 5.924458 8.890471 2.396110 34 1 0 0.834949 6.468739 4.676353 35 1 0 -0.580573 10.403744 4.459139 36 1 0 3.635185 8.426706 6.690383 37 1 0 0.561184 4.674024 9.376910 38 1 0 -0.009933 5.491687 11.387319 39 1 0 -0.634226 6.439763 13.560128 40 1 0 1.171449 10.179001 12.455085 41 1 0 1.797489 9.215131 10.261732 42 1 0 5.269824 8.266253 4.808489 43 1 0 5.592501 6.534121 5.027332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743404 5.140105 4.309628 0.981466 0.000000 6 N 7.595541 7.061971 4.055017 4.795457 4.072860 7 N 5.583912 6.078091 4.038549 2.739024 1.908996 8 N 5.634131 6.216724 2.974375 2.937736 2.483905 9 N 2.562965 5.665138 5.345210 4.203081 5.167633 10 N 9.353297 11.790970 12.279737 11.748225 12.726180 11 C 6.835328 6.596803 4.508032 4.001007 3.130696 12 C 6.901048 6.806184 3.008501 4.230456 3.725767 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612109 2.337290 3.600070 2.810498 3.196753 17 C 4.727886 1.344100 3.985870 4.130514 4.408104 18 C 5.654186 2.403189 3.559650 5.047413 5.352891 19 C 5.840727 3.578564 2.340826 4.853871 5.128383 20 C 5.127902 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871153 3.251103 2.401358 3.216102 22 C 1.743991 5.043020 4.676839 2.908479 3.875471 23 C 1.715246 6.067836 7.070928 4.513708 5.440523 24 C 2.543586 6.207109 6.667885 4.945360 5.920056 25 C 3.989726 7.227439 7.717021 6.399722 7.376925 26 C 4.706889 8.078077 9.050446 7.371822 8.335446 27 C 6.080715 9.165269 10.091703 8.702264 9.672435 28 C 6.768577 9.488027 9.982057 9.169494 10.147714 29 C 6.299528 8.782364 8.796594 8.416845 9.385620 30 C 4.984011 7.641983 7.586358 7.033259 8.001467 31 C 8.198322 10.746041 11.237611 10.595656 11.573777 32 H 7.349762 6.895409 5.482543 4.583092 3.631660 33 H 7.407199 7.256981 2.729026 4.921766 4.570602 34 H 3.018232 2.587543 4.477516 2.442041 2.841392 35 H 6.293313 2.667598 4.490994 6.025424 6.378045 36 H 3.734812 5.615808 3.049894 3.327899 4.061972 37 H 2.445127 6.680512 8.106834 5.281975 6.153434 38 H 4.432862 8.064054 9.387682 7.233583 8.164924 39 H 6.777194 9.909872 11.104490 9.497171 10.454781 40 H 7.123241 9.273807 8.937757 9.029046 9.979992 41 H 4.917423 7.245288 6.664602 6.578782 7.519677 42 H 5.271264 6.495195 2.225569 3.351894 3.511740 43 H 4.669686 6.972018 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149762 0.000000 10 N 15.703771 14.236839 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605114 13 C 3.609055 2.433165 1.453565 4.889114 12.317404 14 C 4.483903 2.892178 2.443018 3.775253 11.368152 15 C 4.971076 3.803241 3.318038 3.608685 10.979031 16 C 5.595710 4.301714 4.237494 4.032421 11.141336 17 C 6.188688 5.257712 5.168532 4.840240 11.398661 18 C 6.461152 5.924859 5.537843 5.119895 11.272344 19 C 5.709976 5.415868 4.763858 5.067894 11.465344 20 C 4.812837 4.326408 3.558922 4.528924 11.473725 21 C 5.797499 4.356954 3.771496 2.408888 9.944691 22 C 7.093209 5.403193 5.045437 1.298976 8.870313 23 C 9.187370 7.245963 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578335 2.458342 5.386331 26 C 11.819911 10.043774 9.750490 3.742930 4.826512 27 C 13.055269 11.343753 10.981968 4.878183 3.505835 28 C 13.237170 11.694033 11.181567 5.072068 2.591268 29 C 12.207187 10.805684 10.183615 4.219299 3.506762 30 C 10.879733 9.433898 8.845311 2.835123 4.828024 31 C 14.596668 13.098712 12.549418 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129288 7.348262 14.523187 34 H 5.900861 4.283893 4.497033 4.116726 11.224203 35 H 7.498416 7.007420 6.620404 5.564385 11.036478 36 H 6.053454 4.900909 4.048601 2.563376 9.699535 37 H 10.039786 8.015496 8.055064 3.345831 7.735468 38 H 11.858806 9.958860 9.807665 4.102789 5.627077 39 H 13.963050 12.181274 11.888679 5.843227 3.487547 40 H 12.527347 11.279541 10.552026 4.848000 3.489235 41 H 10.105106 8.806829 8.111061 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119059 43 H 4.151259 2.777278 2.083056 5.069463 12.363640 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728993 4.147447 2.693470 1.564603 0.000000 16 C 5.128740 5.061702 3.899323 2.590035 1.480202 17 C 5.859848 5.751937 4.987318 3.820590 2.451459 18 C 6.429685 5.890155 5.302981 4.367072 2.817369 19 C 5.896775 4.974747 4.499926 3.878084 2.432918 20 C 4.954901 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687740 23 C 8.502060 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022286 4.833921 4.743996 25 C 10.213153 9.657223 7.297468 6.185319 5.977498 26 C 11.293659 10.883732 8.494781 7.339731 7.187779 27 C 12.586668 12.074061 9.691821 8.585296 8.361783 28 C 12.905838 12.177938 9.853847 8.844154 8.513999 29 C 11.980776 11.102970 8.849904 7.920188 7.527292 30 C 10.616612 9.799978 7.524131 6.552372 6.201282 31 C 14.302704 13.513428 11.209903 10.236612 9.869960 32 H 1.080558 3.136397 4.464448 4.893998 5.510616 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197123 5.480928 4.174466 2.767139 2.219658 35 H 7.490147 6.939140 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266447 9.315647 7.002665 5.729706 5.880973 38 H 11.218084 11.004239 8.614104 7.404878 7.356872 39 H 13.434294 13.015126 10.615803 9.482714 9.295014 40 H 12.411969 11.377165 9.218720 8.392540 7.928375 41 H 9.945470 8.984405 6.793471 5.917835 5.503870 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074938 3.652115 2.647955 22 C 3.120758 4.175536 4.701410 4.624028 3.882094 23 C 4.785556 5.663638 6.406484 6.685822 6.159126 24 C 4.868154 5.629265 6.071498 6.229782 5.779761 25 C 6.116025 6.703798 6.959524 7.137201 6.835633 26 C 7.166896 7.728064 8.093851 8.394719 8.127358 27 C 8.372599 8.832712 9.065600 9.361652 9.184359 28 C 8.669404 9.043842 9.054410 9.244618 9.139887 29 C 7.830741 8.192808 8.061757 8.124689 8.018814 30 C 6.527820 6.990410 6.956037 6.995183 6.788710 31 C 10.029726 10.332799 10.259973 10.452273 10.416184 32 H 5.678988 6.343380 7.039254 6.656100 5.813237 33 H 5.513169 6.108107 5.996188 4.905781 3.913858 34 H 1.081342 2.107693 3.395650 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393324 4.393462 3.716285 2.719981 37 H 5.619808 6.447349 7.277642 7.658505 7.171682 38 H 7.203175 7.825920 8.373767 8.753969 8.435830 39 H 9.221473 9.674565 9.978285 10.340718 10.172211 40 H 8.333582 8.617134 8.309174 8.278345 8.238827 41 H 5.998283 6.449371 6.271872 6.162886 5.940930 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344899 9.049776 9.480731 10.914472 33 H 5.013458 6.460471 8.788294 8.611403 9.788187 34 H 2.957257 3.082339 4.330638 4.711484 6.048829 35 H 4.911955 5.351999 6.820718 6.401328 7.109020 36 H 1.084771 2.124516 4.474397 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477272 6.206929 7.349724 43 H 3.055406 4.069638 6.033442 6.079962 7.350427 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647946 12.780756 11.405858 33 H 11.075548 12.195846 12.177300 11.026029 9.778400 34 H 6.957529 8.235185 8.702296 8.003021 6.681355 35 H 8.179881 9.038473 8.958940 7.997351 7.017593 36 H 6.266687 7.325072 7.300063 6.200683 4.911998 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629518 9.736916 9.744177 8.637516 7.372447 43 H 8.475226 9.679320 9.902818 8.966652 7.654559 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093393 5.613454 6.080082 0.000000 35 H 10.079035 8.068076 6.990101 4.187498 0.000000 36 H 8.614030 6.907120 4.888417 3.966267 5.163307 37 H 6.629583 9.734655 9.760876 5.038967 7.636607 38 H 4.579475 11.774132 11.296485 6.834144 8.511969 39 H 2.673054 14.055444 13.177921 9.004487 9.926935 40 H 2.673625 13.260587 11.199748 8.624845 8.188726 41 H 4.594424 10.786815 8.888491 6.298064 6.382638 42 H 11.046251 5.198020 2.576386 4.787132 6.238434 43 H 11.257265 4.795943 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093077 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880037 10.713779 8.884014 43 H 3.190409 6.906008 8.539519 10.563600 9.380958 41 42 43 41 H 0.000000 42 H 6.534167 0.000000 43 H 6.999206 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196608 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141864440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000013 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2517. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3051 3007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2517. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2944 854. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001050 0.000000151 -0.000000440 2 9 0.000000563 0.000001968 -0.000000437 3 9 0.000001397 -0.000000216 0.000000586 4 8 -0.000000543 -0.000000081 -0.000000179 5 1 -0.000000508 -0.000000037 -0.000000184 6 7 0.000000769 -0.000000384 0.000000461 7 7 -0.000000059 -0.000000330 0.000000067 8 7 0.000000365 -0.000000575 0.000000347 9 7 -0.000000249 -0.000000181 -0.000000081 10 7 -0.000000510 -0.000000271 -0.000000022 11 6 0.000000236 -0.000000150 0.000000131 12 6 0.000000861 -0.000000657 0.000000510 13 6 0.000000204 -0.000000822 0.000000379 14 6 0.000000003 -0.000000266 0.000000088 15 6 0.000000470 0.000000201 0.000000102 16 6 0.000000332 0.000000901 -0.000000184 17 6 0.000000804 0.000001380 -0.000000160 18 6 0.000001326 0.000001272 0.000000109 19 6 0.000001543 0.000000778 0.000000340 20 6 0.000001167 0.000000208 0.000000392 21 6 0.000000080 -0.000000291 0.000000150 22 6 -0.000000329 -0.000000124 -0.000000109 23 6 -0.000001209 0.000000111 -0.000000527 24 6 -0.000000735 -0.000000058 -0.000000257 25 6 -0.000000680 -0.000000095 -0.000000225 26 6 -0.000001187 0.000000038 -0.000000422 27 6 -0.000001104 0.000000113 -0.000000392 28 6 -0.000000598 -0.000000181 -0.000000101 29 6 -0.000000146 -0.000000408 0.000000179 30 6 -0.000000141 -0.000000266 0.000000076 31 6 -0.000000445 -0.000000368 -0.000000351 32 1 0.000000026 0.000000088 -0.000000012 33 1 0.000001230 -0.000000890 0.000000777 34 1 -0.000000159 0.000000981 -0.000000388 35 1 0.000001604 0.000001613 0.000000079 36 1 0.000000401 -0.000000608 0.000000353 37 1 -0.000001643 0.000000280 -0.000000723 38 1 -0.000001592 0.000000191 -0.000000687 39 1 -0.000001490 0.000000112 -0.000000636 40 1 0.000000327 -0.000000525 0.000000280 41 1 0.000000241 -0.000000408 0.000000215 42 1 0.000000607 -0.000001005 0.000000570 43 1 -0.000000180 -0.000001188 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000029 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.27D-12 DEPred=-7.46D-12 R= 3.05D-01 Trust test= 3.05D-01 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00227 0.00275 0.00396 0.00631 0.00908 Eigenvalues --- 0.01233 0.01423 0.01568 0.01674 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02052 0.02121 Eigenvalues --- 0.02135 0.02149 0.02175 0.02185 0.02213 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02449 Eigenvalues --- 0.02491 0.02560 0.02597 0.02643 0.02837 Eigenvalues --- 0.03190 0.03837 0.04712 0.05357 0.05688 Eigenvalues --- 0.05753 0.05955 0.06647 0.06823 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10342 0.12496 Eigenvalues --- 0.13143 0.14662 0.15587 0.15828 0.15898 Eigenvalues --- 0.15966 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16519 0.17518 0.19478 0.20487 0.21272 Eigenvalues --- 0.22020 0.22570 0.22885 0.22969 0.23980 Eigenvalues --- 0.24101 0.24314 0.24403 0.24716 0.24996 Eigenvalues --- 0.25417 0.25855 0.26243 0.27445 0.28827 Eigenvalues --- 0.29313 0.29860 0.30928 0.31913 0.32498 Eigenvalues --- 0.33200 0.34309 0.34422 0.34974 0.35158 Eigenvalues --- 0.35295 0.35360 0.35393 0.35446 0.35475 Eigenvalues --- 0.35540 0.35638 0.35783 0.35821 0.35994 Eigenvalues --- 0.36040 0.36268 0.36962 0.40866 0.42594 Eigenvalues --- 0.42766 0.43812 0.45125 0.46094 0.46709 Eigenvalues --- 0.46953 0.47888 0.48448 0.49561 0.50315 Eigenvalues --- 0.51617 0.51743 0.51836 0.53056 0.53990 Eigenvalues --- 0.54805 0.56762 0.57508 0.59193 0.60842 Eigenvalues --- 0.65077 0.68275 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.55221392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.26671154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05223 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21321 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06714 D59 -0.20896 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 0.00001 0.00001 -0.10102 D76 3.01427 0.00000 0.00000 0.00001 0.00001 3.01428 D77 1.23578 -0.00000 0.00000 0.00001 0.00001 1.23579 D78 -1.93211 0.00000 0.00000 0.00001 0.00001 -1.93210 D79 -2.69641 -0.00000 0.00000 0.00001 0.00001 -2.69640 D80 0.41890 0.00000 0.00000 0.00001 0.00001 0.41891 D81 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13152 -0.00000 0.00000 -0.00003 -0.00003 -3.13155 D86 0.01010 -0.00000 0.00000 -0.00002 -0.00002 0.01007 D87 0.01003 -0.00000 0.00000 -0.00003 -0.00003 0.01001 D88 -3.13154 -0.00000 0.00000 -0.00002 -0.00002 -3.13156 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.771707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714887 5.283707 7.309080 2 9 0 -1.130383 7.886312 3.768998 3 9 0 3.826257 9.716509 3.933251 4 8 0 3.137660 5.680845 4.877199 5 1 0 3.380827 5.430045 3.960005 6 7 0 5.335922 7.391619 0.973701 7 7 0 4.510243 5.992803 2.527529 8 7 0 5.002897 7.110391 3.114365 9 7 0 2.012595 7.549077 8.470225 10 7 0 -0.431882 9.366614 15.445751 11 6 0 4.730216 6.212092 1.245451 12 6 0 5.485279 7.930083 2.170473 13 6 0 4.930819 7.266220 4.557755 14 6 0 3.525337 6.992670 5.056348 15 6 0 2.377734 8.046676 4.914717 16 6 0 1.040007 7.523721 4.556946 17 6 0 0.084624 8.353355 4.104011 18 6 0 0.277542 9.784787 4.203573 19 6 0 1.553421 10.216485 4.185659 20 6 0 2.587023 9.398803 4.376372 21 6 0 3.030374 7.621047 6.288096 22 6 0 2.280776 6.932587 7.358760 23 6 0 1.075228 5.487408 8.887501 24 6 0 1.326204 6.745614 9.353972 25 6 0 0.940866 7.293134 10.667801 26 6 0 0.253354 6.519232 11.609336 27 6 0 -0.101875 7.047248 12.837588 28 6 0 0.228682 8.370381 13.146654 29 6 0 0.915489 9.153477 12.215188 30 6 0 1.265669 8.614949 10.988944 31 6 0 -0.136920 8.921835 14.418743 32 1 0 4.443796 5.496632 0.488030 33 1 0 5.924445 8.890477 2.396097 34 1 0 0.834953 6.468736 4.676366 35 1 0 -0.580572 10.403741 4.459176 36 1 0 3.635199 8.426703 6.690382 37 1 0 0.561215 4.674013 9.376919 38 1 0 -0.009967 5.491700 11.387301 39 1 0 -0.634274 6.439781 13.560103 40 1 0 1.171469 10.178995 12.455089 41 1 0 1.797525 9.215119 10.261744 42 1 0 5.269829 8.266253 4.808479 43 1 0 5.592509 6.534122 5.027319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234624 0.000000 3 F 5.958510 5.286291 0.000000 4 O 2.845355 4.930353 4.201402 0.000000 5 H 3.743404 5.140111 4.309628 0.981466 0.000000 6 N 7.595539 7.061976 4.055014 4.795456 4.072859 7 N 5.583911 6.078099 4.038549 2.739024 1.908996 8 N 5.634129 6.216728 2.974375 2.937736 2.483904 9 N 2.562965 5.665119 5.345210 4.203082 5.167634 10 N 9.353297 11.790918 12.279733 11.748226 12.726181 11 C 6.835327 6.596811 4.508031 4.001006 3.130695 12 C 6.901047 6.806187 3.008498 4.230455 3.725766 13 C 4.673582 6.143681 2.759344 2.414721 2.476150 14 C 3.357542 4.912392 2.961620 1.379591 1.914327 15 C 3.715688 3.693951 2.418643 2.485166 2.960478 16 C 3.612114 2.337290 3.600069 2.810498 3.196756 17 C 4.727892 1.344100 3.985870 4.130515 4.408109 18 C 5.654190 2.403189 3.559650 5.047414 5.352894 19 C 5.840730 3.578564 2.340826 4.853871 5.128385 20 C 5.127905 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871151 3.251105 2.401358 3.216102 22 C 1.743991 5.043013 4.676841 2.908479 3.875471 23 C 1.715246 6.067827 7.070929 4.513708 5.440523 24 C 2.543586 6.207088 6.667885 4.945361 5.920057 25 C 3.989726 7.227407 7.717020 6.399723 7.376926 26 C 4.706889 8.078028 9.050442 7.371824 8.335447 27 C 6.080715 9.165215 10.091699 8.702266 9.672437 28 C 6.768577 9.487982 9.982054 9.169495 10.147715 29 C 6.299528 8.782335 8.796593 8.416846 9.385621 30 C 4.984011 7.641962 7.586359 7.033259 8.001468 31 C 8.198321 10.745992 11.237607 10.595657 11.573778 32 H 7.349762 6.895418 5.482542 4.583092 3.631659 33 H 7.407197 7.256982 2.729023 4.921765 4.570600 34 H 3.018238 2.587544 4.477515 2.442041 2.841394 35 H 6.293316 2.667599 4.490994 6.025424 6.378048 36 H 3.734810 5.615806 3.049898 3.327899 4.061972 37 H 2.445127 6.680505 8.106836 5.281975 6.153434 38 H 4.432862 8.063996 9.387677 7.233585 8.164925 39 H 6.777194 9.909809 11.104484 9.497173 10.454783 40 H 7.123241 9.273785 8.937758 9.029046 9.979992 41 H 4.917423 7.245283 6.664606 6.578782 7.519677 42 H 5.271261 6.495197 2.225571 3.351895 3.511739 43 H 4.669681 6.972020 3.800555 2.603248 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631431 6.149763 0.000000 10 N 15.703770 14.236842 13.663471 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605117 13 C 3.609055 2.433165 1.453565 4.889117 12.317414 14 C 4.483902 2.892178 2.443018 3.775254 11.368153 15 C 4.971075 3.803243 3.318038 3.608680 10.979019 16 C 5.595711 4.301718 4.237496 4.032410 11.141311 17 C 6.188692 5.257718 5.168536 4.840223 11.398620 18 C 6.461156 5.924865 5.537847 5.119876 11.272299 19 C 5.709979 5.415873 4.763861 5.067881 11.465312 20 C 4.812837 4.326411 3.558923 4.528917 11.473709 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187369 7.245964 7.168664 2.302879 7.767256 24 C 9.312577 7.570016 7.251470 1.377567 6.860779 25 C 10.644332 8.983059 8.578338 2.458343 5.386331 26 C 11.819911 10.043777 9.750495 3.742930 4.826511 27 C 13.055269 11.343756 10.981973 4.878183 3.505835 28 C 13.237170 11.694035 11.181571 5.072068 2.591268 29 C 12.207186 10.805686 10.183618 4.219299 3.506761 30 C 10.879733 9.433899 8.845313 2.835123 4.828024 31 C 14.596668 13.098714 12.549422 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592945 16.201309 33 H 2.148521 3.227035 2.129288 7.348262 14.523191 34 H 5.900861 4.283896 4.497034 4.116715 11.224180 35 H 7.498421 7.007427 6.620407 5.564363 11.036420 36 H 6.053453 4.900909 4.048601 2.563380 9.699540 37 H 10.039785 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958863 9.807672 4.102790 5.627077 39 H 13.963050 12.181278 11.888686 5.843227 3.487547 40 H 12.527347 11.279542 10.552028 4.848000 3.489234 41 H 10.105105 8.806829 8.111061 2.455909 5.645098 42 H 3.933812 3.308818 2.068162 4.953009 12.119070 43 H 4.151260 2.777278 2.083056 5.069470 12.363658 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728994 4.147446 2.693469 1.564602 0.000000 16 C 5.128743 5.061702 3.899324 2.590035 1.480202 17 C 5.859854 5.751939 4.987319 3.820590 2.451459 18 C 6.429692 5.890157 5.302982 4.367072 2.817368 19 C 5.896780 4.974748 4.499926 3.878084 2.432918 20 C 4.954903 3.927215 3.173987 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687739 23 C 8.502060 8.398433 6.064359 4.790259 4.901977 24 C 8.810224 8.384720 6.022290 4.833921 4.743992 25 C 10.213153 9.657224 7.297473 6.185320 5.977490 26 C 11.293659 10.883735 8.494791 7.339733 7.187767 27 C 12.586668 12.074064 9.691831 8.585298 8.361770 28 C 12.905838 12.177941 9.853855 8.844156 8.513989 29 C 11.980776 11.102971 8.849909 7.920189 7.527286 30 C 10.616612 9.799979 7.524134 6.552373 6.201278 31 C 14.302704 13.513431 11.209912 10.236613 9.869949 32 H 1.080558 3.136397 4.464448 4.893998 5.510617 33 H 3.150224 1.079874 2.880671 4.053926 4.431095 34 H 5.197125 5.480927 4.174466 2.767139 2.219657 35 H 7.490154 6.939143 6.342649 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266446 9.315646 7.002665 5.729706 5.880973 38 H 11.218084 11.004243 8.614115 7.404880 7.356858 39 H 13.434293 13.015130 10.615815 9.482716 9.294999 40 H 12.411969 11.377166 9.218723 8.392541 7.928371 41 H 9.945470 8.984404 6.793470 5.917835 5.503871 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181474 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739511 4.074935 3.652113 2.647955 22 C 3.120754 4.175530 4.701404 4.624024 3.882093 23 C 4.785553 5.663631 6.406477 6.685817 6.159125 24 C 4.868143 5.629248 6.071480 6.229769 5.779756 25 C 6.116008 6.703772 6.959496 7.137183 6.835624 26 C 7.166871 7.728026 8.093811 8.394691 8.127344 27 C 8.372572 8.832670 9.065555 9.361621 9.184343 28 C 8.669382 9.043807 9.054371 9.244592 9.139873 29 C 7.830727 8.192784 8.061731 8.124671 8.018806 30 C 6.527810 6.990393 6.956017 6.995170 6.788705 31 C 10.029702 10.332761 10.259930 10.452243 10.416169 32 H 5.678991 6.343387 7.039262 6.656106 5.813239 33 H 5.513168 6.108107 5.996188 4.905780 3.913856 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478786 4.393322 4.393458 3.716283 2.719981 37 H 5.619806 6.447345 7.277637 7.658502 7.171681 38 H 7.203146 7.825875 8.373721 8.753937 8.435813 39 H 9.221442 9.674516 9.978233 10.340682 10.172192 40 H 8.333573 8.617117 8.309153 8.278331 8.238821 41 H 5.998282 6.449368 6.271867 6.162883 5.940931 42 H 4.301862 5.233565 5.253074 4.242993 2.943948 43 H 4.682502 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344899 9.049776 9.480730 10.914471 33 H 5.013457 6.460470 8.788293 8.611404 9.788189 34 H 2.957256 3.082336 4.330634 4.711474 6.048814 35 H 4.911951 5.351991 6.820708 6.401305 7.108986 36 H 1.084771 2.124517 4.474398 3.905410 4.936018 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149341 6.477273 6.206933 7.349730 43 H 3.055405 4.069639 6.033443 6.079968 7.350437 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928494 13.250627 13.647944 12.780755 11.405857 33 H 11.075552 12.195850 12.177303 11.026031 9.778401 34 H 6.957506 8.235160 8.702276 8.003009 6.681346 35 H 8.179831 9.038417 8.958891 7.997317 7.017567 36 H 6.266692 7.325077 7.300068 6.200686 4.912000 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629528 9.736928 9.744187 8.637521 7.372451 43 H 8.475243 9.679339 9.902833 8.966660 7.654564 31 32 33 34 35 31 C 0.000000 32 H 15.059208 0.000000 33 H 13.464217 4.165480 0.000000 34 H 10.093371 5.613456 6.080080 0.000000 35 H 10.078980 8.068085 6.990101 4.187498 0.000000 36 H 8.614035 6.907120 4.888417 3.966266 5.163302 37 H 6.629583 9.734654 9.760875 5.038965 7.636600 38 H 4.579474 11.774129 11.296489 6.834116 8.511912 39 H 2.673054 14.055441 13.177926 9.004457 9.926869 40 H 2.673625 13.260586 11.199749 8.624836 8.188699 41 H 4.594424 10.786815 8.888491 6.298064 6.382630 42 H 11.046261 5.198020 2.576386 4.787133 6.238434 43 H 11.257281 4.795943 3.547664 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630424 2.244214 0.000000 39 H 8.328825 4.695334 2.451466 0.000000 40 H 6.509404 6.336590 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880049 10.713793 8.884018 43 H 3.190408 6.906008 8.539540 10.563623 9.380963 41 42 43 41 H 0.000000 42 H 6.534167 0.000000 43 H 6.999204 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196614 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0146734428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000030 -0.000019 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2411 1965. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 1212. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001124 0.000000108 -0.000000492 2 9 0.000000581 0.000001959 -0.000000472 3 9 0.000001327 -0.000000223 0.000000644 4 8 -0.000000465 -0.000000101 -0.000000252 5 1 -0.000000542 -0.000000028 -0.000000138 6 7 0.000000864 -0.000000399 0.000000419 7 7 -0.000000088 -0.000000267 0.000000047 8 7 0.000000334 -0.000000587 0.000000399 9 7 -0.000000192 -0.000000213 0.000000021 10 7 -0.000000393 -0.000000399 -0.000000213 11 6 0.000000241 -0.000000174 0.000000179 12 6 0.000000822 -0.000000689 0.000000484 13 6 0.000000172 -0.000000777 0.000000346 14 6 -0.000000088 -0.000000363 0.000000179 15 6 0.000000537 0.000000378 0.000000108 16 6 0.000000305 0.000000919 -0.000000131 17 6 0.000000749 0.000001279 -0.000000170 18 6 0.000001395 0.000001333 0.000000034 19 6 0.000001628 0.000000743 0.000000335 20 6 0.000001140 0.000000170 0.000000401 21 6 0.000000186 -0.000000240 0.000000119 22 6 -0.000000402 -0.000000152 -0.000000100 23 6 -0.000001213 0.000000213 -0.000000571 24 6 -0.000000742 -0.000000039 -0.000000211 25 6 -0.000000694 -0.000000071 -0.000000237 26 6 -0.000001095 0.000000052 -0.000000568 27 6 -0.000001100 -0.000000155 -0.000000408 28 6 -0.000000552 -0.000000276 -0.000000206 29 6 -0.000000045 -0.000000221 -0.000000036 30 6 -0.000000207 -0.000000398 -0.000000049 31 6 -0.000000657 -0.000000059 0.000000270 32 1 0.000000041 0.000000078 -0.000000018 33 1 0.000001238 -0.000000879 0.000000801 34 1 -0.000000170 0.000000951 -0.000000398 35 1 0.000001564 0.000001628 0.000000048 36 1 0.000000380 -0.000000611 0.000000375 37 1 -0.000001644 0.000000294 -0.000000732 38 1 -0.000001535 0.000000193 -0.000000649 39 1 -0.000001442 0.000000087 -0.000000552 40 1 0.000000285 -0.000000479 0.000000304 41 1 0.000000168 -0.000000390 0.000000203 42 1 0.000000594 -0.000000999 0.000000573 43 1 -0.000000164 -0.000001196 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000085 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 125 184 DE= 8.64D-12 DEPred=-5.77D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00237 0.00292 0.00395 0.00638 0.00910 Eigenvalues --- 0.01235 0.01425 0.01568 0.01676 0.01829 Eigenvalues --- 0.01889 0.01985 0.02004 0.02054 0.02121 Eigenvalues --- 0.02135 0.02149 0.02175 0.02185 0.02213 Eigenvalues --- 0.02229 0.02238 0.02268 0.02362 0.02449 Eigenvalues --- 0.02489 0.02560 0.02598 0.02644 0.02845 Eigenvalues --- 0.03236 0.03837 0.04693 0.05365 0.05689 Eigenvalues --- 0.05755 0.05955 0.06647 0.06822 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10340 0.12496 Eigenvalues --- 0.13142 0.14653 0.15588 0.15827 0.15898 Eigenvalues --- 0.15966 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16521 0.17518 0.19492 0.20486 0.21272 Eigenvalues --- 0.22020 0.22571 0.22885 0.22971 0.23979 Eigenvalues --- 0.24101 0.24314 0.24406 0.24717 0.24996 Eigenvalues --- 0.25415 0.25855 0.26240 0.27416 0.28816 Eigenvalues --- 0.29315 0.29860 0.30922 0.31911 0.32505 Eigenvalues --- 0.33200 0.34311 0.34423 0.34974 0.35154 Eigenvalues --- 0.35297 0.35361 0.35394 0.35448 0.35475 Eigenvalues --- 0.35538 0.35638 0.35779 0.35817 0.35995 Eigenvalues --- 0.36035 0.36265 0.36962 0.40838 0.42590 Eigenvalues --- 0.42766 0.43812 0.45134 0.46091 0.46682 Eigenvalues --- 0.46950 0.47885 0.48448 0.49561 0.50269 Eigenvalues --- 0.51620 0.51743 0.51832 0.53051 0.53989 Eigenvalues --- 0.54766 0.56756 0.57504 0.59197 0.60841 Eigenvalues --- 0.65073 0.68275 1.33025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.78392516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.36752496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 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D41 2.45189 -0.00000 0.00000 -0.00001 -0.00001 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 0.00000 0.00000 0.00001 0.00001 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00001 0.00001 -2.35889 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29380 0.00000 0.00000 0.00001 0.00001 0.29381 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26755 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81888 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05223 -0.00000 0.00000 -0.00001 -0.00001 3.05221 D55 -2.50199 0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00001 -0.00001 0.50084 D57 1.21321 -0.00000 0.00000 -0.00002 -0.00002 1.21319 D58 -2.06714 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20896 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00001 -0.00001 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00004 -0.00004 -0.10106 D76 3.01428 -0.00000 0.00000 -0.00004 -0.00004 3.01424 D77 1.23579 0.00000 0.00000 -0.00003 -0.00003 1.23575 D78 -1.93210 -0.00000 0.00000 -0.00004 -0.00004 -1.93213 D79 -2.69640 0.00000 0.00000 -0.00003 -0.00003 -2.69643 D80 0.41891 -0.00000 0.00000 -0.00004 -0.00004 0.41887 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00001 0.00001 -3.13554 D83 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14116 D84 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D85 -3.13155 0.00000 0.00000 0.00008 0.00008 -3.13147 D86 0.01007 0.00000 0.00000 0.00007 0.00007 0.01014 D87 0.01001 0.00000 0.00000 0.00008 0.00008 0.01008 D88 -3.13156 0.00000 0.00000 0.00007 0.00007 -3.13149 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.212081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714791 5.283738 7.309051 2 9 0 -1.130370 7.886313 3.768888 3 9 0 3.826266 9.716511 3.933267 4 8 0 3.137638 5.680851 4.877205 5 1 0 3.380814 5.430048 3.960014 6 7 0 5.335976 7.391606 0.973737 7 7 0 4.510255 5.992801 2.527554 8 7 0 5.002906 7.110387 3.114396 9 7 0 2.012563 7.549085 8.470224 10 7 0 -0.431771 9.366573 15.445813 11 6 0 4.730255 6.212085 1.245480 12 6 0 5.485314 7.930072 2.170511 13 6 0 4.930806 7.266219 4.557784 14 6 0 3.525315 6.992675 5.056354 15 6 0 2.377716 8.046684 4.914699 16 6 0 1.039997 7.523728 4.556900 17 6 0 0.084628 8.353358 4.103930 18 6 0 0.277544 9.784792 4.203483 19 6 0 1.553424 10.216490 4.185602 20 6 0 2.587019 9.398807 4.376351 21 6 0 3.030332 7.621059 6.288091 22 6 0 2.280721 6.932603 7.358748 23 6 0 1.075148 5.487435 8.887478 24 6 0 1.326161 6.745627 9.353966 25 6 0 0.940854 7.293137 10.667809 26 6 0 0.253413 6.519210 11.609375 27 6 0 -0.101786 7.047215 12.837640 28 6 0 0.228730 8.370362 13.146689 29 6 0 0.915467 9.153483 12.215191 30 6 0 1.265617 8.614965 10.988934 31 6 0 -0.136837 8.921805 14.418792 32 1 0 4.443844 5.496624 0.488055 33 1 0 5.924483 8.890463 2.396141 34 1 0 0.834938 6.468745 4.676322 35 1 0 -0.580578 10.403748 4.459054 36 1 0 3.635152 8.426715 6.690384 37 1 0 0.561115 4.674047 9.376889 38 1 0 -0.009869 5.491664 11.387357 39 1 0 -0.634128 6.439728 13.560181 40 1 0 1.171417 10.179012 12.455078 41 1 0 1.797420 9.215154 10.261710 42 1 0 5.269814 8.266252 4.808512 43 1 0 5.592485 6.534120 5.027360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234606 0.000000 3 F 5.958500 5.286292 0.000000 4 O 2.845359 4.930347 4.201402 0.000000 5 H 3.743406 5.140092 4.309630 0.981466 0.000000 6 N 7.595544 7.061957 4.055024 4.795460 4.072864 7 N 5.583915 6.078072 4.038550 2.739024 1.908998 8 N 5.634135 6.216711 2.974376 2.937736 2.483907 9 N 2.562965 5.665184 5.345207 4.203080 5.167632 10 N 9.353298 11.791090 12.279742 11.748222 12.726178 11 C 6.835331 6.596784 4.508037 4.001008 3.130698 12 C 6.901052 6.806174 3.008507 4.230458 3.725770 13 C 4.673591 6.143674 2.759340 2.414720 2.476152 14 C 3.357544 4.912388 2.961618 1.379591 1.914326 15 C 3.715678 3.693951 2.418642 2.485167 2.960475 16 C 3.612096 2.337290 3.600071 2.810496 3.196747 17 C 4.727875 1.344100 3.985871 4.130511 4.408094 18 C 5.654177 2.403189 3.559650 5.047412 5.352883 19 C 5.840720 3.578565 2.340825 4.853872 5.128379 20 C 5.127895 4.059018 1.353881 3.791732 4.068721 21 C 2.869856 4.871158 3.251097 2.401358 3.216101 22 C 1.743991 5.043035 4.676834 2.908478 3.875470 23 C 1.715246 6.067858 7.070923 4.513709 5.440523 24 C 2.543586 6.207158 6.667882 4.945360 5.920056 25 C 3.989726 7.227512 7.717020 6.399720 7.376924 26 C 4.706889 8.078185 9.050451 7.371819 8.335444 27 C 6.080716 9.165388 10.091710 8.702261 9.672434 28 C 6.768578 9.488130 9.982060 9.169492 10.147713 29 C 6.299528 8.782437 8.796591 8.416843 9.385619 30 C 4.984011 7.642038 7.586354 7.033258 8.001466 31 C 8.198322 10.746154 11.237615 10.595653 11.573775 32 H 7.349765 6.895386 5.482548 4.583094 3.631662 33 H 7.407203 7.256976 2.729034 4.921767 4.570604 34 H 3.018219 2.587542 4.477517 2.442039 2.841385 35 H 6.293306 2.667598 4.490993 6.025424 6.378037 36 H 3.734815 5.615815 3.049884 3.327899 4.061972 37 H 2.445127 6.680528 8.106829 5.281977 6.153435 38 H 4.432862 8.064176 9.387690 7.233579 8.164922 39 H 6.777194 9.910009 11.104499 9.497167 10.454779 40 H 7.123241 9.273866 8.937752 9.029044 9.979990 41 H 4.917423 7.245310 6.664591 6.578782 7.519676 42 H 5.271269 6.495193 2.225564 3.351894 3.511741 43 H 4.669698 6.972013 3.800551 2.603246 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631427 6.149757 0.000000 10 N 15.703770 14.236832 13.663453 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605105 13 C 3.609055 2.433165 1.453565 4.889104 12.317382 14 C 4.483905 2.892177 2.443018 3.775251 11.368148 15 C 4.971077 3.803238 3.318037 3.608698 10.979057 16 C 5.595708 4.301706 4.237490 4.032448 11.141392 17 C 6.188678 5.257697 5.168522 4.840280 11.398753 18 C 6.461140 5.924844 5.537834 5.119937 11.272445 19 C 5.709969 5.415859 4.763852 5.067923 11.465413 20 C 4.812837 4.326404 3.558920 4.528937 11.473758 21 C 5.797499 4.356953 3.771495 2.408887 9.944690 22 C 7.093210 5.403192 5.045436 1.298976 8.870313 23 C 9.187373 7.245964 7.168664 2.302879 7.767257 24 C 9.312579 7.570013 7.251464 1.377567 6.860779 25 C 10.644333 8.983053 8.578328 2.458342 5.386332 26 C 11.819912 10.043769 9.750480 3.742929 4.826512 27 C 13.055269 11.343747 10.981956 4.878183 3.505835 28 C 13.237170 11.694028 11.181556 5.072068 2.591268 29 C 12.207186 10.805680 10.183608 4.219299 3.506762 30 C 10.879733 9.433895 8.845306 2.835123 4.828024 31 C 14.596667 13.098706 12.549406 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201317 33 H 2.148521 3.227035 2.129287 7.348258 14.523174 34 H 5.900860 4.283886 4.497030 4.116750 11.224255 35 H 7.498403 7.007405 6.620395 5.564437 11.036610 36 H 6.053454 4.900908 4.048600 2.563369 9.699523 37 H 10.039790 8.015498 8.055065 3.345831 7.735469 38 H 11.858808 9.958854 9.807653 4.102789 5.627077 39 H 13.963050 12.181268 11.888665 5.843227 3.487547 40 H 12.527345 11.279537 10.552020 4.848000 3.489235 41 H 10.105105 8.806827 8.111060 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952994 12.119033 43 H 4.151257 2.777279 2.083055 5.069449 12.363601 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728992 4.147449 2.693470 1.564603 0.000000 16 C 5.128734 5.061701 3.899321 2.590034 1.480202 17 C 5.859833 5.751930 4.987314 3.820589 2.451459 18 C 6.429670 5.890147 5.302979 4.367072 2.817369 19 C 5.896765 4.974742 4.499925 3.878085 2.432920 20 C 4.954898 3.927217 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870355 2.617946 2.687742 23 C 8.502063 8.398434 6.064357 4.790259 4.901981 24 C 8.810225 8.384717 6.022278 4.833919 4.744007 25 C 10.213154 9.657219 7.297454 6.185316 5.977514 26 C 11.293661 10.883726 8.494761 7.339727 7.187804 27 C 12.586669 12.074054 9.691799 8.585292 8.361810 28 C 12.905838 12.177931 9.853828 8.844151 8.514021 29 C 11.980776 11.102965 8.849892 7.920185 7.527307 30 C 10.616612 9.799975 7.524122 6.552370 6.201293 31 C 14.302704 13.513420 11.209882 10.236608 9.869985 32 H 1.080558 3.136397 4.464448 4.893999 5.510614 33 H 3.150224 1.079875 2.880670 4.053929 4.431101 34 H 5.197119 5.480927 4.174464 2.767138 2.219658 35 H 7.490130 6.939132 6.342648 5.371270 3.809838 36 H 5.979199 4.909074 2.751990 2.176830 2.208761 37 H 9.266450 9.315649 7.002665 5.729706 5.880974 38 H 11.218086 11.004232 8.614080 7.404874 7.356901 39 H 13.434295 13.015117 10.615777 9.482709 9.295045 40 H 12.411968 11.377160 9.218710 8.392538 7.928385 41 H 9.945469 8.984404 6.793469 5.917834 5.503871 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639684 3.739518 4.074944 3.652120 2.647955 22 C 3.120766 4.175549 4.701425 4.624038 3.882096 23 C 4.785566 5.663654 6.406502 6.685832 6.159128 24 C 4.868180 5.629305 6.071540 6.229809 5.779773 25 C 6.116062 6.703856 6.959586 7.137243 6.835653 26 C 7.166951 7.728149 8.093939 8.394779 8.127388 27 C 8.372658 8.832805 9.065699 9.361719 9.184393 28 C 8.669454 9.043923 9.054498 9.244678 9.139915 29 C 7.830775 8.192865 8.061821 8.124731 8.018832 30 C 6.527845 6.990454 6.956085 6.995215 6.788723 31 C 10.029780 10.332887 10.260069 10.452338 10.416216 32 H 5.678981 6.343363 7.039236 6.656089 5.813233 33 H 5.513170 6.108104 5.996185 4.905780 3.913862 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478789 4.393330 4.393470 3.716290 2.719980 37 H 5.619814 6.447361 7.277654 7.658512 7.171682 38 H 7.203239 7.826016 8.373864 8.754036 8.435864 39 H 9.221541 9.674671 9.978396 10.340795 10.172250 40 H 8.333609 8.617180 8.309227 8.278380 8.238840 41 H 5.998289 6.449388 6.271892 6.162897 5.940930 42 H 4.301860 5.233563 5.253074 4.242994 2.943949 43 H 4.682500 5.873572 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703384 4.228931 32 H 6.336534 7.344900 9.049780 9.480735 10.914476 33 H 5.013459 6.460471 8.788294 8.611400 9.788181 34 H 2.957259 3.082347 4.330647 4.711508 6.048863 35 H 4.911965 5.352019 6.820741 6.401380 7.109099 36 H 1.084771 2.124515 4.474395 3.905402 4.936006 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038078 2.672947 2.143075 42 H 2.760563 4.149337 6.477269 6.206919 7.349708 43 H 3.055407 4.069636 6.033440 6.079948 7.350404 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928502 13.250636 13.647951 12.780758 11.405859 33 H 11.075539 12.195835 12.177290 11.026022 9.778395 34 H 6.957582 8.235241 8.702342 8.003052 6.681378 35 H 8.179992 9.038598 8.959053 7.997435 7.017657 36 H 6.266675 7.325059 7.300052 6.200675 4.911992 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629495 9.736891 9.744155 8.637500 7.372436 43 H 8.475189 9.679280 9.902785 8.966631 7.654545 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464202 4.165480 0.000000 34 H 10.093442 5.613448 6.080083 0.000000 35 H 10.079159 8.068055 6.990097 4.187498 0.000000 36 H 8.614019 6.907119 4.888417 3.966269 5.163320 37 H 6.629584 9.734659 9.760877 5.038972 7.636624 38 H 4.579475 11.774140 11.296474 6.834206 8.512089 39 H 2.673054 14.055452 13.177908 9.004551 9.927076 40 H 2.673625 13.260588 11.199742 8.624868 8.188797 41 H 4.594425 10.786814 8.888490 6.298071 6.382668 42 H 11.046227 5.198020 2.576386 4.787132 6.238437 43 H 11.257228 4.795943 3.547660 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630404 2.244216 0.000000 39 H 8.328804 4.695335 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093075 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880011 10.713749 8.884002 43 H 3.190410 6.906008 8.539476 10.563553 9.380942 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999206 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196592 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0130935822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000094 0.000059 -0.000042 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 344. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2319. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2219 163. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001025 0.000000248 -0.000000440 2 9 0.000000539 0.000001970 -0.000000431 3 9 0.000001389 -0.000000226 0.000000608 4 8 -0.000000701 -0.000000031 -0.000000001 5 1 -0.000000422 -0.000000053 -0.000000286 6 7 0.000000668 -0.000000503 0.000000592 7 7 -0.000000095 -0.000000415 0.000000107 8 7 0.000000344 -0.000000544 0.000000320 9 7 -0.000000240 -0.000000226 -0.000000099 10 7 -0.000000547 -0.000000185 0.000000111 11 6 0.000000341 -0.000000026 -0.000000024 12 6 0.000000909 -0.000000588 0.000000479 13 6 0.000000242 -0.000000898 0.000000449 14 6 0.000000244 -0.000000128 -0.000000087 15 6 0.000000317 0.000000105 0.000000177 16 6 0.000000421 0.000000809 -0.000000185 17 6 0.000000831 0.000001573 -0.000000182 18 6 0.000001268 0.000001213 0.000000128 19 6 0.000001544 0.000000608 0.000000385 20 6 0.000001233 0.000000363 0.000000290 21 6 -0.000000114 -0.000000368 0.000000166 22 6 -0.000000238 -0.000000050 -0.000000111 23 6 -0.000001271 0.000000019 -0.000000391 24 6 -0.000000705 -0.000000048 -0.000000317 25 6 -0.000000692 -0.000000154 -0.000000208 26 6 -0.000001207 0.000000022 -0.000000303 27 6 -0.000001089 -0.000000016 -0.000000513 28 6 -0.000000552 -0.000000119 -0.000000176 29 6 -0.000000122 -0.000000464 0.000000087 30 6 -0.000000129 -0.000000112 0.000000135 31 6 -0.000000440 -0.000000448 -0.000000430 32 1 0.000000021 0.000000093 0.000000019 33 1 0.000001228 -0.000000892 0.000000742 34 1 -0.000000156 0.000000981 -0.000000350 35 1 0.000001617 0.000001629 0.000000074 36 1 0.000000426 -0.000000626 0.000000292 37 1 -0.000001663 0.000000272 -0.000000730 38 1 -0.000001614 0.000000203 -0.000000690 39 1 -0.000001498 0.000000102 -0.000000630 40 1 0.000000322 -0.000000492 0.000000275 41 1 0.000000217 -0.000000409 0.000000240 42 1 0.000000626 -0.000001026 0.000000553 43 1 -0.000000223 -0.000001165 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000051 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -9.09D-13 DEPred=-6.21D-11 R= 1.46D-02 Trust test= 1.46D-02 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00237 0.00292 0.00395 0.00638 0.00910 Eigenvalues --- 0.01235 0.01425 0.01568 0.01676 0.01829 Eigenvalues --- 0.01889 0.01985 0.02004 0.02054 0.02121 Eigenvalues --- 0.02135 0.02149 0.02175 0.02185 0.02213 Eigenvalues --- 0.02229 0.02238 0.02268 0.02362 0.02449 Eigenvalues --- 0.02489 0.02560 0.02598 0.02644 0.02845 Eigenvalues --- 0.03236 0.03837 0.04693 0.05365 0.05689 Eigenvalues --- 0.05755 0.05955 0.06647 0.06822 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10340 0.12496 Eigenvalues --- 0.13142 0.14653 0.15588 0.15827 0.15898 Eigenvalues --- 0.15966 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16521 0.17518 0.19492 0.20486 0.21272 Eigenvalues --- 0.22020 0.22571 0.22885 0.22971 0.23979 Eigenvalues --- 0.24101 0.24314 0.24406 0.24717 0.24996 Eigenvalues --- 0.25415 0.25855 0.26240 0.27416 0.28816 Eigenvalues --- 0.29315 0.29860 0.30922 0.31911 0.32505 Eigenvalues --- 0.33200 0.34311 0.34423 0.34974 0.35154 Eigenvalues --- 0.35297 0.35361 0.35394 0.35448 0.35475 Eigenvalues --- 0.35538 0.35638 0.35779 0.35817 0.35995 Eigenvalues --- 0.36035 0.36265 0.36962 0.40838 0.42590 Eigenvalues --- 0.42766 0.43812 0.45134 0.46091 0.46682 Eigenvalues --- 0.46950 0.47885 0.48448 0.49561 0.50269 Eigenvalues --- 0.51620 0.51743 0.51832 0.53051 0.53989 Eigenvalues --- 0.54766 0.56756 0.57504 0.59197 0.60841 Eigenvalues --- 0.65073 0.68275 1.33025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.10128655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.36752502D-03 Quartic linear search produced a step of -0.60698. Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 -0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 -0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 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0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00001 -0.81197 D6 1.73866 0.00000 0.00000 0.00001 0.00001 1.73867 D7 2.95991 -0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 -0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 -0.00000 0.00000 0.00831 D20 -0.87344 -0.00000 -0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00001 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07202 D43 0.09913 -0.00000 -0.00000 0.00000 -0.00000 0.09913 D44 2.67043 0.00000 -0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 -0.00000 0.00000 0.21240 D47 -2.86200 -0.00000 -0.00001 0.00000 -0.00001 -2.86201 D48 0.29381 0.00000 -0.00000 0.00000 -0.00000 0.29381 D49 -0.26755 -0.00000 -0.00000 0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 -0.00000 0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00001 0.00000 -0.00001 2.30848 D52 -0.81888 -0.00000 -0.00000 0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00001 -0.00000 0.00001 0.04939 D54 3.05221 0.00000 0.00001 -0.00000 0.00000 3.05222 D55 -2.50200 -0.00000 0.00000 0.00000 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 -0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00001 -0.00000 0.00001 1.21320 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-0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.096028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714863 5.283715 7.309074 2 9 0 -1.130380 7.886322 3.768957 3 9 0 3.826261 9.716510 3.933255 4 8 0 3.137646 5.680850 4.877199 5 1 0 3.380819 5.430047 3.960007 6 7 0 5.335946 7.391607 0.973715 7 7 0 4.510250 5.992798 2.527540 8 7 0 5.002900 7.110386 3.114377 9 7 0 2.012575 7.549083 8.470222 10 7 0 -0.431837 9.366594 15.445777 11 6 0 4.730234 6.212082 1.245463 12 6 0 5.485293 7.930075 2.170487 13 6 0 4.930812 7.266219 4.557766 14 6 0 3.525325 6.992674 5.056349 15 6 0 2.377726 8.046683 4.914711 16 6 0 1.040000 7.523730 4.556930 17 6 0 0.084624 8.353363 4.103981 18 6 0 0.277544 9.784796 4.203537 19 6 0 1.553425 10.216491 4.185635 20 6 0 2.587022 9.398808 4.376363 21 6 0 3.030356 7.621053 6.288093 22 6 0 2.280754 6.932595 7.358754 23 6 0 1.075208 5.487415 8.887496 24 6 0 1.326187 6.745619 9.353969 25 6 0 0.940859 7.293135 10.667803 26 6 0 0.253377 6.519222 11.609351 27 6 0 -0.101839 7.047233 12.837608 28 6 0 0.228699 8.370372 13.146668 29 6 0 0.915475 9.153480 12.215187 30 6 0 1.265643 8.614956 10.988938 31 6 0 -0.136888 8.921820 14.418763 32 1 0 4.443821 5.496620 0.488042 33 1 0 5.924458 8.890468 2.396112 34 1 0 0.834943 6.468746 4.676353 35 1 0 -0.580572 10.403752 4.459127 36 1 0 3.635182 8.426707 6.690382 37 1 0 0.561196 4.674019 9.376915 38 1 0 -0.009927 5.491684 11.387323 39 1 0 -0.634213 6.439756 13.560135 40 1 0 1.171441 10.179003 12.455083 41 1 0 1.797476 9.215135 10.261729 42 1 0 5.269821 8.266252 4.808490 43 1 0 5.592496 6.534120 5.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234634 0.000000 3 F 5.958508 5.286291 0.000000 4 O 2.845355 4.930350 4.201401 0.000000 5 H 3.743404 5.140107 4.309628 0.981466 0.000000 6 N 7.595540 7.061975 4.055021 4.795456 4.072859 7 N 5.583910 6.078096 4.038552 2.739024 1.908995 8 N 5.634128 6.216725 2.974377 2.937735 2.483903 9 N 2.562965 5.665137 5.345209 4.203081 5.167634 10 N 9.353297 11.790984 12.279740 11.748224 12.726181 11 C 6.835327 6.596810 4.508037 4.001006 3.130694 12 C 6.901046 6.806185 3.008503 4.230455 3.725765 13 C 4.673579 6.143679 2.759342 2.414721 2.476150 14 C 3.357541 4.912390 2.961619 1.379591 1.914327 15 C 3.715690 3.693951 2.418642 2.485167 2.960480 16 C 3.612119 2.337290 3.600070 2.810497 3.196757 17 C 4.727900 1.344100 3.985871 4.130513 4.408107 18 C 5.654200 2.403188 3.559650 5.047413 5.352893 19 C 5.840737 3.578564 2.340826 4.853871 5.128384 20 C 5.127908 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871154 3.251103 2.401359 3.216103 22 C 1.743991 5.043022 4.676839 2.908478 3.875471 23 C 1.715246 6.067851 7.070930 4.513707 5.440522 24 C 2.543586 6.207115 6.667886 4.945360 5.920056 25 C 3.989726 7.227446 7.717022 6.399721 7.376925 26 C 4.706889 8.078089 9.050448 7.371821 8.335446 27 C 6.080715 9.165282 10.091706 8.702263 9.672435 28 C 6.768577 9.488038 9.982060 9.169494 10.147714 29 C 6.299528 8.782370 8.796595 8.416845 9.385621 30 C 4.984011 7.641987 7.586360 7.033259 8.001468 31 C 8.198322 10.746053 11.237614 10.595655 11.573777 32 H 7.349763 6.895418 5.482549 4.583092 3.631659 33 H 7.407196 7.256980 2.729026 4.921765 4.570600 34 H 3.018241 2.587544 4.477516 2.442040 2.841396 35 H 6.293330 2.667598 4.490994 6.025424 6.378047 36 H 3.734810 5.615810 3.049894 3.327898 4.061972 37 H 2.445127 6.680532 8.106837 5.281974 6.153434 38 H 4.432862 8.064068 9.387684 7.233582 8.164923 39 H 6.777193 9.909888 11.104493 9.497170 10.454781 40 H 7.123241 9.273810 8.937759 9.029046 9.979992 41 H 4.917424 7.245286 6.664602 6.578783 7.519678 42 H 5.271259 6.495195 2.225567 3.351894 3.511739 43 H 4.669676 6.972017 3.800553 2.603248 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631431 6.149762 0.000000 10 N 15.703773 14.236839 13.663465 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320800 2.198008 1.339970 7.203582 14.605114 13 C 3.609055 2.433165 1.453565 4.889113 12.317401 14 C 4.483904 2.892179 2.443018 3.775253 11.368151 15 C 4.971080 3.803247 3.318041 3.608684 10.979033 16 C 5.595715 4.301721 4.237497 4.032418 11.141340 17 C 6.188692 5.257718 5.168534 4.840239 11.398672 18 C 6.461155 5.924864 5.537844 5.119897 11.272360 19 C 5.709979 5.415873 4.763860 5.067896 11.465356 20 C 4.812842 4.326414 3.558925 4.528924 11.473730 21 C 5.797500 4.356956 3.771496 2.408888 9.944691 22 C 7.093209 5.403194 5.045437 1.298976 8.870313 23 C 9.187370 7.245962 7.168661 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983057 8.578334 2.458343 5.386331 26 C 11.819912 10.043773 9.750489 3.742930 4.826512 27 C 13.055270 11.343752 10.981966 4.878183 3.505835 28 C 13.237172 11.694033 11.181566 5.072068 2.591268 29 C 12.207189 10.805685 10.183616 4.219299 3.506762 30 C 10.879735 9.433899 8.845311 2.835123 4.828024 31 C 14.596670 13.098712 12.549417 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348262 14.523187 34 H 5.900866 4.283900 4.497036 4.116720 11.224204 35 H 7.498419 7.007426 6.620405 5.564389 11.036499 36 H 6.053454 4.900909 4.048600 2.563378 9.699535 37 H 10.039786 8.015494 8.055061 3.345832 7.735468 38 H 11.858806 9.958858 9.807663 4.102789 5.627077 39 H 13.963050 12.181273 11.888677 5.843227 3.487547 40 H 12.527350 11.279542 10.552027 4.848000 3.489235 41 H 10.105108 8.806831 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119057 43 H 4.151259 2.777277 2.083055 5.069462 12.363633 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612256 1.516181 0.000000 15 C 4.728999 4.147449 2.693470 1.564603 0.000000 16 C 5.128748 5.061704 3.899323 2.590035 1.480202 17 C 5.859855 5.751938 4.987317 3.820589 2.451459 18 C 6.429691 5.890155 5.302981 4.367072 2.817369 19 C 5.896781 4.974747 4.499926 3.878084 2.432918 20 C 4.954907 3.927218 3.173986 2.670632 1.470328 21 C 5.504807 4.803842 2.594546 1.468690 1.579008 22 C 6.625060 6.179171 3.870355 2.617946 2.687740 23 C 8.502060 8.398432 6.064354 4.790258 4.901983 24 C 8.810225 8.384719 6.022284 4.833920 4.743998 25 C 10.213155 9.657223 7.297465 6.185318 5.977499 26 C 11.293660 10.883731 8.494778 7.339730 7.187782 27 C 12.586669 12.074061 9.691817 8.585296 8.361785 28 C 12.905840 12.177939 9.853845 8.844154 8.514001 29 C 11.980779 11.102971 8.849903 7.920188 7.527293 30 C 10.616614 9.799979 7.524130 6.552372 6.201282 31 C 14.302706 13.513429 11.209900 10.236612 9.869963 32 H 1.080558 3.136397 4.464448 4.894000 5.510623 33 H 3.150224 1.079874 2.880671 4.053927 4.431098 34 H 5.197131 5.480930 4.174466 2.767138 2.219657 35 H 7.490153 6.939140 6.342649 5.371268 3.809837 36 H 5.979201 4.909074 2.751988 2.176829 2.208761 37 H 9.266446 9.315645 7.002660 5.729705 5.880979 38 H 11.218084 11.004238 8.614100 7.404877 7.356875 39 H 13.434294 13.015125 10.615799 9.482713 9.295017 40 H 12.411972 11.377167 9.218720 8.392541 7.928375 41 H 9.945473 8.984407 6.793471 5.917835 5.503868 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739514 4.074940 3.652117 2.647956 22 C 3.120758 4.175538 4.701415 4.624032 3.882096 23 C 4.785564 5.663651 6.406499 6.685833 6.159132 24 C 4.868156 5.629271 6.071507 6.229789 5.779764 25 C 6.116026 6.703804 6.959533 7.137209 6.835637 26 C 7.166900 7.728075 8.093865 8.394730 8.127363 27 C 8.372604 8.832723 9.065615 9.361664 9.184365 28 C 8.669407 9.043851 9.054423 9.244629 9.139891 29 C 7.830741 8.192812 8.061766 8.124696 8.018817 30 C 6.527819 6.990413 6.956043 6.995189 6.788713 31 C 10.029730 10.332809 10.259987 10.452284 10.416190 32 H 5.678997 6.343389 7.039262 6.656108 5.813244 33 H 5.513169 6.108106 5.996186 4.905779 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393326 4.393466 3.716289 2.719983 37 H 5.619819 6.447366 7.277661 7.658519 7.171689 38 H 7.203181 7.825932 8.373782 8.753981 8.435835 39 H 9.221480 9.674578 9.978302 10.340732 10.172217 40 H 8.333582 8.617137 8.309180 8.278351 8.238829 41 H 5.998279 6.449370 6.271874 6.162888 5.940930 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622631 5.703383 4.228931 32 H 6.336537 7.344901 9.049777 9.480733 10.914474 33 H 5.013458 6.460470 8.788292 8.611402 9.788187 34 H 2.957255 3.082337 4.330643 4.711483 6.048828 35 H 4.911959 5.352005 6.820736 6.401340 7.109033 36 H 1.084771 2.124516 4.474396 3.905408 4.936015 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477268 6.206927 7.349722 43 H 3.055403 4.069635 6.033433 6.079956 7.350421 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928497 13.250631 13.647949 12.780759 11.405861 33 H 11.075547 12.195845 12.177300 11.026030 9.778401 34 H 6.957531 8.235187 8.702296 8.003019 6.681351 35 H 8.179900 9.038494 8.958958 7.997363 7.017602 36 H 6.266686 7.325071 7.300063 6.200684 4.911999 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629515 9.736913 9.744175 8.637515 7.372447 43 H 8.475218 9.679312 9.902812 8.966648 7.654556 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464214 4.165480 0.000000 34 H 10.093394 5.613464 6.080082 0.000000 35 H 10.079054 8.068084 6.990098 4.187499 0.000000 36 H 8.614031 6.907122 4.888417 3.966266 5.163312 37 H 6.629583 9.734655 9.760873 5.038975 7.636631 38 H 4.579475 11.774133 11.296483 6.834148 8.511989 39 H 2.673054 14.055445 13.177920 9.004490 9.926958 40 H 2.673625 13.260590 11.199750 8.624841 8.188735 41 H 4.594424 10.786818 8.888494 6.298059 6.382642 42 H 11.046249 5.198020 2.576386 4.787132 6.238434 43 H 11.257258 4.795942 3.547664 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093079 4.788843 4.289260 4.949275 2.476240 42 H 2.497860 7.479692 8.880034 10.713775 8.884015 43 H 3.190405 6.905996 8.539510 10.563591 9.380955 41 42 43 41 H 0.000000 42 H 6.534169 0.000000 43 H 6.999205 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136790375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000056 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2833 2683. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 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 -0.000001121 0.000000218 -0.000000469 2 9 0.000000450 0.000001925 -0.000000469 3 9 0.000001582 -0.000000099 0.000000548 4 8 -0.000000489 -0.000000119 -0.000000244 5 1 -0.000000543 -0.000000012 -0.000000119 6 7 0.000000826 -0.000000340 0.000000522 7 7 -0.000000151 -0.000000393 0.000000075 8 7 0.000000373 -0.000000470 0.000000274 9 7 0.000000003 -0.000000238 0.000000069 10 7 -0.000000467 -0.000000313 -0.000000091 11 6 0.000000253 -0.000000161 0.000000114 12 6 0.000000892 -0.000000668 0.000000477 13 6 0.000000202 -0.000000854 0.000000403 14 6 0.000000015 -0.000000153 0.000000098 15 6 0.000000286 -0.000000080 0.000000126 16 6 0.000000351 0.000000973 -0.000000155 17 6 0.000001097 0.000001317 -0.000000104 18 6 0.000001277 0.000001296 0.000000132 19 6 0.000001455 0.000000949 0.000000291 20 6 0.000001072 0.000000014 0.000000475 21 6 -0.000000025 -0.000000286 0.000000086 22 6 -0.000000315 -0.000000200 -0.000000155 23 6 -0.000001276 0.000000151 -0.000000616 24 6 -0.000000750 -0.000000038 -0.000000209 25 6 -0.000000684 -0.000000059 -0.000000232 26 6 -0.000001068 0.000000019 -0.000000467 27 6 -0.000001113 0.000000062 -0.000000340 28 6 -0.000000588 -0.000000221 -0.000000150 29 6 -0.000000122 -0.000000326 0.000000160 30 6 -0.000000245 -0.000000339 -0.000000031 31 6 -0.000000513 -0.000000274 -0.000000145 32 1 0.000000025 0.000000070 -0.000000003 33 1 0.000001204 -0.000000925 0.000000795 34 1 -0.000000147 0.000001057 -0.000000379 35 1 0.000001629 0.000001593 0.000000025 36 1 0.000000374 -0.000000538 0.000000350 37 1 -0.000001685 0.000000286 -0.000000732 38 1 -0.000001562 0.000000168 -0.000000676 39 1 -0.000001452 0.000000103 -0.000000607 40 1 0.000000295 -0.000000506 0.000000279 41 1 0.000000203 -0.000000388 0.000000189 42 1 0.000000606 -0.000000988 0.000000575 43 1 -0.000000150 -0.000001214 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 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 125 186 DE= 2.96D-11 DEPred=-3.10D-12 R=-9.55D+00 Trust test=-9.55D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00241 0.00304 0.00394 0.00642 0.00908 Eigenvalues --- 0.01233 0.01427 0.01568 0.01674 0.01829 Eigenvalues --- 0.01888 0.01984 0.02003 0.02053 0.02121 Eigenvalues --- 0.02136 0.02149 0.02175 0.02185 0.02213 Eigenvalues --- 0.02229 0.02239 0.02268 0.02362 0.02450 Eigenvalues --- 0.02489 0.02560 0.02597 0.02642 0.02844 Eigenvalues --- 0.03202 0.03838 0.04669 0.05367 0.05689 Eigenvalues --- 0.05751 0.05954 0.06646 0.06822 0.07602 Eigenvalues --- 0.08081 0.08523 0.09235 0.10343 0.12492 Eigenvalues --- 0.13135 0.14641 0.15582 0.15830 0.15898 Eigenvalues --- 0.15966 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16516 0.17519 0.19464 0.20488 0.21276 Eigenvalues --- 0.22020 0.22551 0.22885 0.22976 0.23982 Eigenvalues --- 0.24104 0.24313 0.24406 0.24717 0.24996 Eigenvalues --- 0.25417 0.25855 0.26243 0.27438 0.28808 Eigenvalues --- 0.29318 0.29859 0.30900 0.31915 0.32452 Eigenvalues --- 0.33201 0.34308 0.34424 0.34975 0.35158 Eigenvalues --- 0.35295 0.35363 0.35394 0.35446 0.35475 Eigenvalues --- 0.35541 0.35639 0.35783 0.35828 0.35986 Eigenvalues --- 0.36030 0.36260 0.36961 0.40862 0.42600 Eigenvalues --- 0.42767 0.43814 0.45098 0.46093 0.46698 Eigenvalues --- 0.46950 0.47896 0.48445 0.49562 0.50309 Eigenvalues --- 0.51598 0.51707 0.51823 0.53042 0.53991 Eigenvalues --- 0.54826 0.56674 0.57488 0.59166 0.60841 Eigenvalues --- 0.65072 0.68275 1.33016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.68997321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.41247280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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2.10207 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12656 -0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 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D41 2.45189 -0.00000 0.00000 -0.00001 -0.00001 2.45189 D42 -0.07202 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26755 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05221 D55 -2.50199 -0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00001 1.21319 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00004 -0.00004 -0.10106 D76 3.01428 -0.00000 0.00000 -0.00004 -0.00004 3.01424 D77 1.23579 -0.00000 0.00000 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D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.609909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714786 5.283739 7.309049 2 9 0 -1.130370 7.886315 3.768886 3 9 0 3.826267 9.716511 3.933269 4 8 0 3.137637 5.680850 4.877204 5 1 0 3.380813 5.430048 3.960014 6 7 0 5.335979 7.391607 0.973739 7 7 0 4.510256 5.992801 2.527554 8 7 0 5.002907 7.110386 3.114397 9 7 0 2.012563 7.549084 8.470224 10 7 0 -0.431768 9.366574 15.445814 11 6 0 4.730256 6.212085 1.245480 12 6 0 5.485316 7.930072 2.170512 13 6 0 4.930806 7.266218 4.557785 14 6 0 3.525314 6.992675 5.056354 15 6 0 2.377716 8.046684 4.914699 16 6 0 1.039997 7.523728 4.556898 17 6 0 0.084628 8.353359 4.103929 18 6 0 0.277545 9.784793 4.203483 19 6 0 1.553425 10.216491 4.185603 20 6 0 2.587019 9.398807 4.376352 21 6 0 3.030331 7.621058 6.288091 22 6 0 2.280720 6.932603 7.358748 23 6 0 1.075143 5.487436 8.887477 24 6 0 1.326160 6.745627 9.353965 25 6 0 0.940854 7.293136 10.667809 26 6 0 0.253418 6.519208 11.609378 27 6 0 -0.101780 7.047214 12.837643 28 6 0 0.228732 8.370363 13.146689 29 6 0 0.915463 9.153485 12.215188 30 6 0 1.265612 8.614966 10.988931 31 6 0 -0.136835 8.921805 14.418793 32 1 0 4.443846 5.496626 0.488054 33 1 0 5.924485 8.890462 2.396144 34 1 0 0.834938 6.468745 4.676320 35 1 0 -0.580577 10.403749 4.459053 36 1 0 3.635151 8.426714 6.690384 37 1 0 0.561108 4.674049 9.376886 38 1 0 -0.009860 5.491661 11.387362 39 1 0 -0.634117 6.439725 13.560186 40 1 0 1.171409 10.179015 12.455074 41 1 0 1.797411 9.215156 10.261706 42 1 0 5.269814 8.266250 4.808513 43 1 0 5.592484 6.534118 5.027361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958500 5.286293 0.000000 4 O 2.845360 4.930347 4.201403 0.000000 5 H 3.743407 5.140092 4.309630 0.981466 0.000000 6 N 7.595545 7.061958 4.055026 4.795460 4.072864 7 N 5.583916 6.078072 4.038551 2.739024 1.908998 8 N 5.634136 6.216712 2.974377 2.937737 2.483907 9 N 2.562965 5.665186 5.345206 4.203080 5.167632 10 N 9.353297 11.791092 12.279740 11.748222 12.726178 11 C 6.835332 6.596785 4.508039 4.001009 3.130699 12 C 6.901053 6.806175 3.008508 4.230458 3.725771 13 C 4.673592 6.143674 2.759341 2.414720 2.476152 14 C 3.357545 4.912388 2.961618 1.379591 1.914326 15 C 3.715677 3.693950 2.418642 2.485166 2.960475 16 C 3.612095 2.337290 3.600071 2.810496 3.196747 17 C 4.727873 1.344100 3.985871 4.130511 4.408094 18 C 5.654175 2.403188 3.559650 5.047412 5.352883 19 C 5.840719 3.578565 2.340825 4.853872 5.128380 20 C 5.127894 4.059018 1.353881 3.791732 4.068722 21 C 2.869856 4.871158 3.251096 2.401358 3.216101 22 C 1.743991 5.043035 4.676833 2.908479 3.875470 23 C 1.715246 6.067856 7.070922 4.513710 5.440524 24 C 2.543586 6.207158 6.667881 4.945360 5.920056 25 C 3.989726 7.227514 7.717019 6.399720 7.376925 26 C 4.706889 8.078190 9.050450 7.371819 8.335445 27 C 6.080716 9.165393 10.091708 8.702261 9.672434 28 C 6.768578 9.488132 9.982058 9.169492 10.147713 29 C 6.299528 8.782435 8.796588 8.416844 9.385619 30 C 4.984011 7.642036 7.586351 7.033258 8.001466 31 C 8.198322 10.746156 11.237613 10.595653 11.573776 32 H 7.349766 6.895387 5.482549 4.583095 3.631663 33 H 7.407203 7.256977 2.729035 4.921767 4.570604 34 H 3.018217 2.587542 4.477517 2.442039 2.841385 35 H 6.293304 2.667597 4.490993 6.025424 6.378037 36 H 3.734815 5.615814 3.049882 3.327898 4.061972 37 H 2.445127 6.680525 8.106828 5.281978 6.153436 38 H 4.432862 8.064185 9.387690 7.233580 8.164923 39 H 6.777194 9.910017 11.104498 9.497167 10.454780 40 H 7.123241 9.273862 8.937748 9.029045 9.979990 41 H 4.917423 7.245304 6.664587 6.578783 7.519676 42 H 5.271269 6.495193 2.225565 3.351894 3.511741 43 H 4.669699 6.972013 3.800551 2.603246 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631427 6.149756 0.000000 10 N 15.703769 14.236832 13.663452 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605104 13 C 3.609055 2.433165 1.453565 4.889104 12.317380 14 C 4.483905 2.892177 2.443018 3.775251 11.368147 15 C 4.971078 3.803238 3.318037 3.608698 10.979057 16 C 5.595708 4.301706 4.237490 4.032450 11.141394 17 C 6.188679 5.257697 5.168522 4.840281 11.398755 18 C 6.461141 5.924844 5.537834 5.119938 11.272446 19 C 5.709970 5.415860 4.763853 5.067923 11.465413 20 C 4.812838 4.326404 3.558920 4.528936 11.473757 21 C 5.797500 4.356953 3.771495 2.408887 9.944689 22 C 7.093210 5.403193 5.045436 1.298976 8.870313 23 C 9.187374 7.245965 7.168665 2.302879 7.767257 24 C 9.312579 7.570014 7.251464 1.377567 6.860779 25 C 10.644333 8.983054 8.578328 2.458342 5.386331 26 C 11.819912 10.043769 9.750479 3.742929 4.826511 27 C 13.055269 11.343747 10.981955 4.878183 3.505835 28 C 13.237170 11.694028 11.181556 5.072068 2.591268 29 C 12.207185 10.805680 10.183607 4.219299 3.506762 30 C 10.879732 9.433895 8.845305 2.835123 4.828024 31 C 14.596667 13.098706 12.549405 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592948 16.201317 33 H 2.148521 3.227035 2.129287 7.348257 14.523172 34 H 5.900861 4.283887 4.497030 4.116752 11.224257 35 H 7.498404 7.007405 6.620395 5.564439 11.036611 36 H 6.053453 4.900908 4.048600 2.563369 9.699522 37 H 10.039791 8.015500 8.055066 3.345831 7.735469 38 H 11.858808 9.958855 9.807653 4.102789 5.627077 39 H 13.963051 12.181268 11.888664 5.843227 3.487547 40 H 12.527344 11.279537 10.552019 4.848000 3.489235 41 H 10.105104 8.806827 8.111060 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952993 12.119031 43 H 4.151257 2.777279 2.083055 5.069448 12.363599 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728992 4.147450 2.693470 1.564603 0.000000 16 C 5.128734 5.061701 3.899321 2.590034 1.480201 17 C 5.859834 5.751931 4.987313 3.820588 2.451458 18 C 6.429671 5.890148 5.302979 4.367072 2.817369 19 C 5.896766 4.974744 4.499925 3.878085 2.432920 20 C 4.954899 3.927218 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687742 23 C 8.502064 8.398435 6.064357 4.790259 4.901980 24 C 8.810226 8.384717 6.022278 4.833919 4.744007 25 C 10.213155 9.657219 7.297454 6.185316 5.977515 26 C 11.293662 10.883725 8.494760 7.339727 7.187806 27 C 12.586670 12.074053 9.691797 8.585292 8.361811 28 C 12.905839 12.177931 9.853827 8.844151 8.514022 29 C 11.980776 11.102964 8.849891 7.920185 7.527306 30 C 10.616612 9.799974 7.524121 6.552370 6.201292 31 C 14.302704 13.513419 11.209881 10.236608 9.869985 32 H 1.080558 3.136397 4.464448 4.893999 5.510614 33 H 3.150224 1.079874 2.880670 4.053929 4.431101 34 H 5.197119 5.480928 4.174464 2.767138 2.219657 35 H 7.490130 6.939133 6.342648 5.371270 3.809838 36 H 5.979199 4.909073 2.751990 2.176829 2.208761 37 H 9.266452 9.315650 7.002666 5.729707 5.880973 38 H 11.218088 11.004232 8.614079 7.404874 7.356903 39 H 13.434296 13.015117 10.615775 9.482709 9.295047 40 H 12.411967 11.377159 9.218710 8.392538 7.928384 41 H 9.945469 8.984403 6.793470 5.917834 5.503868 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373878 1.347054 0.000000 20 C 2.437580 2.725644 2.347880 1.331657 0.000000 21 C 2.639684 3.739517 4.074944 3.652119 2.647954 22 C 3.120766 4.175549 4.701425 4.624038 3.882096 23 C 4.785565 5.663653 6.406500 6.685831 6.159127 24 C 4.868181 5.629306 6.071539 6.229808 5.779772 25 C 6.116063 6.703858 6.959586 7.137243 6.835652 26 C 7.166954 7.728154 8.093943 8.394781 8.127389 27 C 8.372661 8.832809 9.065702 9.361721 9.184393 28 C 8.669455 9.043924 9.054498 9.244677 9.139914 29 C 7.830774 8.192863 8.061818 8.124728 8.018830 30 C 6.527844 6.990452 6.956082 6.995212 6.788721 31 C 10.029782 10.332889 10.260069 10.452337 10.416215 32 H 5.678981 6.343364 7.039237 6.656090 5.813234 33 H 5.513171 6.108105 5.996185 4.905781 3.913862 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393329 4.393469 3.716290 2.719979 37 H 5.619812 6.447359 7.277651 7.658510 7.171680 38 H 7.203244 7.826023 8.373870 8.754039 8.435866 39 H 9.221546 9.674677 9.978401 10.340798 10.172251 40 H 8.333607 8.617177 8.309221 8.278375 8.238837 41 H 5.998286 6.449382 6.271885 6.162891 5.940926 42 H 4.301861 5.233563 5.253074 4.242995 2.943949 43 H 4.682500 5.873572 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703384 4.228931 32 H 6.336534 7.344901 9.049781 9.480736 10.914477 33 H 5.013459 6.460470 8.788294 8.611399 9.788180 34 H 2.957259 3.082348 4.330647 4.711510 6.048865 35 H 4.911965 5.352019 6.820739 6.401380 7.109100 36 H 1.084771 2.124515 4.474396 3.905402 4.936005 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038078 2.672947 2.143075 42 H 2.760563 4.149337 6.477269 6.206919 7.349707 43 H 3.055407 4.069636 6.033440 6.079947 7.350403 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928504 13.250637 13.647952 12.780758 11.405860 33 H 11.075538 12.195833 12.177288 11.026020 9.778394 34 H 6.957586 8.235245 8.702344 8.003052 6.681377 35 H 8.179997 9.038603 8.959055 7.997433 7.017654 36 H 6.266674 7.325058 7.300051 6.200675 4.911992 37 H 2.912611 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629493 9.736889 9.744154 8.637499 7.372435 43 H 8.475187 9.679278 9.902784 8.966631 7.654546 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093444 5.613449 6.080083 0.000000 35 H 10.079161 8.068056 6.990098 4.187498 0.000000 36 H 8.614018 6.907119 4.888416 3.966269 5.163319 37 H 6.629584 9.734661 9.760877 5.038972 7.636621 38 H 4.579475 11.774142 11.296473 6.834212 8.512096 39 H 2.673054 14.055453 13.177906 9.004556 9.927082 40 H 2.673625 13.260587 11.199740 8.624867 8.188792 41 H 4.594424 10.786814 8.888489 6.298068 6.382661 42 H 11.046225 5.198020 2.576385 4.787132 6.238437 43 H 11.257226 4.795942 3.547660 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630403 2.244216 0.000000 39 H 8.328803 4.695335 2.451467 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880009 10.713747 8.884002 43 H 3.190410 6.906010 8.539472 10.563549 9.380944 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999208 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196591 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0130718572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000062 0.000039 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3292 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2534 1349. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001010 0.000000203 -0.000000450 2 9 0.000000674 0.000002012 -0.000000397 3 9 0.000001127 -0.000000349 0.000000693 4 8 -0.000000712 -0.000000027 0.000000024 5 1 -0.000000428 -0.000000072 -0.000000334 6 7 0.000000632 -0.000000577 0.000000472 7 7 0.000000004 -0.000000271 0.000000110 8 7 0.000000268 -0.000000671 0.000000454 9 7 -0.000000322 -0.000000214 -0.000000153 10 7 -0.000000538 -0.000000215 0.000000040 11 6 0.000000335 -0.000000000 -0.000000009 12 6 0.000000879 -0.000000636 0.000000517 13 6 0.000000253 -0.000000865 0.000000394 14 6 0.000000283 -0.000000236 -0.000000023 15 6 0.000000587 0.000000428 0.000000221 16 6 0.000000369 0.000000761 -0.000000213 17 6 0.000000472 0.000001645 -0.000000273 18 6 0.000001334 0.000001182 0.000000076 19 6 0.000001690 0.000000421 0.000000428 20 6 0.000001350 0.000000537 0.000000186 21 6 -0.000000012 -0.000000334 0.000000170 22 6 -0.000000257 -0.000000015 -0.000000070 23 6 -0.000001288 0.000000050 -0.000000357 24 6 -0.000000678 -0.000000099 -0.000000318 25 6 -0.000000720 -0.000000168 -0.000000211 26 6 -0.000001199 0.000000013 -0.000000299 27 6 -0.000001126 -0.000000172 -0.000000618 28 6 -0.000000527 -0.000000144 -0.000000248 29 6 -0.000000038 -0.000000416 -0.000000055 30 6 -0.000000129 -0.000000074 0.000000136 31 6 -0.000000511 -0.000000323 -0.000000145 32 1 0.000000024 0.000000102 0.000000008 33 1 0.000001260 -0.000000829 0.000000745 34 1 -0.000000186 0.000000848 -0.000000344 35 1 0.000001581 0.000001639 0.000000104 36 1 0.000000389 -0.000000662 0.000000292 37 1 -0.000001636 0.000000284 -0.000000731 38 1 -0.000001604 0.000000231 -0.000000678 39 1 -0.000001528 0.000000103 -0.000000609 40 1 0.000000337 -0.000000479 0.000000298 41 1 0.000000236 -0.000000428 0.000000273 42 1 0.000000612 -0.000001047 0.000000552 43 1 -0.000000248 -0.000001135 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000068 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -4.09D-11 DEPred=-3.61D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00241 0.00304 0.00394 0.00642 0.00908 Eigenvalues --- 0.01233 0.01427 0.01568 0.01674 0.01829 Eigenvalues --- 0.01888 0.01984 0.02003 0.02053 0.02121 Eigenvalues --- 0.02136 0.02149 0.02175 0.02185 0.02213 Eigenvalues --- 0.02229 0.02239 0.02268 0.02362 0.02450 Eigenvalues --- 0.02489 0.02560 0.02597 0.02642 0.02844 Eigenvalues --- 0.03202 0.03838 0.04669 0.05367 0.05689 Eigenvalues --- 0.05751 0.05954 0.06646 0.06822 0.07602 Eigenvalues --- 0.08081 0.08523 0.09235 0.10343 0.12492 Eigenvalues --- 0.13135 0.14641 0.15582 0.15830 0.15898 Eigenvalues --- 0.15966 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16516 0.17519 0.19464 0.20488 0.21276 Eigenvalues --- 0.22020 0.22551 0.22885 0.22976 0.23982 Eigenvalues --- 0.24104 0.24313 0.24406 0.24717 0.24996 Eigenvalues --- 0.25417 0.25855 0.26243 0.27438 0.28808 Eigenvalues --- 0.29318 0.29859 0.30900 0.31915 0.32452 Eigenvalues --- 0.33201 0.34308 0.34424 0.34975 0.35158 Eigenvalues --- 0.35295 0.35363 0.35394 0.35446 0.35475 Eigenvalues --- 0.35541 0.35639 0.35783 0.35828 0.35986 Eigenvalues --- 0.36030 0.36260 0.36961 0.40862 0.42600 Eigenvalues --- 0.42767 0.43814 0.45098 0.46093 0.46698 Eigenvalues --- 0.46950 0.47896 0.48445 0.49562 0.50309 Eigenvalues --- 0.51598 0.51707 0.51823 0.53042 0.53991 Eigenvalues --- 0.54826 0.56674 0.57488 0.59166 0.60841 Eigenvalues --- 0.65072 0.68275 1.33016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.79277618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.41247279D-03 Quartic linear search produced a step of -0.18213. Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 -0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 -0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 0.00000 2.10309 A31 2.10112 -0.00000 -0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 -0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 -0.00000 -0.00000 -0.00000 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0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 -0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 -0.00000 0.00000 -0.81198 D6 1.73866 0.00000 0.00000 -0.00000 0.00000 1.73867 D7 2.95991 -0.00000 0.00000 -0.00000 0.00000 2.95991 D8 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 -0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D20 -0.87344 -0.00000 -0.00000 0.00000 -0.00000 -0.87344 D21 -3.02865 0.00000 -0.00000 0.00000 -0.00000 -3.02865 D22 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0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49018 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26245 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 -0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00001 -0.00000 0.00000 -0.10106 D76 3.01424 0.00000 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0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.316962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714800 5.283735 7.309053 2 9 0 -1.130372 7.886315 3.768908 3 9 0 3.826266 9.716510 3.933264 4 8 0 3.137642 5.680850 4.877204 5 1 0 3.380816 5.430047 3.960013 6 7 0 5.335966 7.391608 0.973731 7 7 0 4.510253 5.992801 2.527550 8 7 0 5.002905 7.110387 3.114391 9 7 0 2.012572 7.549082 8.470226 10 7 0 -0.431794 9.366582 15.445801 11 6 0 4.730247 6.212086 1.245475 12 6 0 5.485309 7.930073 2.170505 13 6 0 4.930809 7.266218 4.557780 14 6 0 3.525319 6.992674 5.056353 15 6 0 2.377720 8.046682 4.914702 16 6 0 1.039999 7.523727 4.556907 17 6 0 0.084628 8.353359 4.103945 18 6 0 0.277545 9.784792 4.203500 19 6 0 1.553425 10.216489 4.185614 20 6 0 2.587021 9.398806 4.376355 21 6 0 3.030339 7.621057 6.288092 22 6 0 2.280731 6.932601 7.358750 23 6 0 1.075156 5.487432 8.887480 24 6 0 1.326170 6.745625 9.353967 25 6 0 0.940858 7.293135 10.667808 26 6 0 0.253410 6.519211 11.609372 27 6 0 -0.101795 7.047218 12.837634 28 6 0 0.228722 8.370365 13.146683 29 6 0 0.915466 9.153484 12.215188 30 6 0 1.265622 8.614964 10.988934 31 6 0 -0.136853 8.921810 14.418783 32 1 0 4.443835 5.496626 0.488051 33 1 0 5.924477 8.890464 2.396134 34 1 0 0.834941 6.468743 4.676328 35 1 0 -0.580575 10.403748 4.459078 36 1 0 3.635160 8.426713 6.690383 37 1 0 0.561121 4.674045 9.376889 38 1 0 -0.009873 5.491666 11.387352 39 1 0 -0.634143 6.439733 13.560172 40 1 0 1.171416 10.179012 12.455076 41 1 0 1.797430 9.215150 10.261713 42 1 0 5.269818 8.266251 4.808507 43 1 0 5.592489 6.534118 5.027354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234602 0.000000 3 F 5.958500 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743405 5.140097 4.309629 0.981466 0.000000 6 N 7.595543 7.061961 4.055021 4.795459 4.072863 7 N 5.583915 6.078078 4.038549 2.739024 1.908997 8 N 5.634135 6.216716 2.974376 2.937736 2.483906 9 N 2.562965 5.665176 5.345208 4.203080 5.167632 10 N 9.353297 11.791057 12.279741 11.748222 12.726178 11 C 6.835330 6.596789 4.508035 4.001008 3.130698 12 C 6.901052 6.806177 3.008505 4.230457 3.725770 13 C 4.673591 6.143676 2.759341 2.414720 2.476152 14 C 3.357545 4.912390 2.961618 1.379591 1.914327 15 C 3.715677 3.693951 2.418642 2.485166 2.960475 16 C 3.612095 2.337290 3.600071 2.810497 3.196749 17 C 4.727871 1.344100 3.985871 4.130512 4.408098 18 C 5.654173 2.403188 3.559650 5.047413 5.352885 19 C 5.840717 3.578564 2.340825 4.853871 5.128380 20 C 5.127894 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871157 3.251098 2.401358 3.216101 22 C 1.743991 5.043031 4.676835 2.908478 3.875470 23 C 1.715246 6.067847 7.070923 4.513709 5.440523 24 C 2.543586 6.207145 6.667883 4.945359 5.920055 25 C 3.989726 7.227494 7.717021 6.399720 7.376924 26 C 4.706889 8.078162 9.050450 7.371819 8.335444 27 C 6.080715 9.165361 10.091709 8.702261 9.672434 28 C 6.768577 9.488103 9.982060 9.169492 10.147712 29 C 6.299528 8.782415 8.796592 8.416844 9.385619 30 C 4.984011 7.642021 7.586355 7.033258 8.001466 31 C 8.198321 10.746123 11.237614 10.595653 11.573775 32 H 7.349763 6.895392 5.482546 4.583094 3.631661 33 H 7.407202 7.256978 2.729031 4.921767 4.570604 34 H 3.018217 2.587543 4.477517 2.442040 2.841387 35 H 6.293300 2.667598 4.490993 6.025424 6.378039 36 H 3.734815 5.615812 3.049886 3.327898 4.061972 37 H 2.445127 6.680515 8.106829 5.281976 6.153435 38 H 4.432862 8.064153 9.387689 7.233579 8.164921 39 H 6.777194 9.909979 11.104498 9.497167 10.454779 40 H 7.123241 9.273845 8.937753 9.029045 9.979991 41 H 4.917423 7.245298 6.664593 6.578782 7.519677 42 H 5.271269 6.495195 2.225566 3.351894 3.511740 43 H 4.669698 6.972015 3.800552 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631427 6.149757 0.000000 10 N 15.703769 14.236834 13.663456 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605107 13 C 3.609055 2.433165 1.453565 4.889106 12.317388 14 C 4.483904 2.892177 2.443017 3.775251 11.368149 15 C 4.971076 3.803238 3.318037 3.608696 10.979050 16 C 5.595707 4.301708 4.237491 4.032445 11.141378 17 C 6.188680 5.257701 5.168525 4.840273 11.398728 18 C 6.461143 5.924848 5.537837 5.119928 11.272417 19 C 5.709970 5.415861 4.763854 5.067916 11.465393 20 C 4.812836 4.326404 3.558920 4.528935 11.473749 21 C 5.797499 4.356953 3.771496 2.408887 9.944690 22 C 7.093209 5.403192 5.045436 1.298976 8.870313 23 C 9.187372 7.245964 7.168665 2.302879 7.767256 24 C 9.312578 7.570014 7.251465 1.377567 6.860779 25 C 10.644332 8.983054 8.578330 2.458343 5.386331 26 C 11.819911 10.043770 9.750482 3.742930 4.826512 27 C 13.055268 11.343748 10.981958 4.878183 3.505835 28 C 13.237170 11.694029 11.181559 5.072068 2.591268 29 C 12.207186 10.805681 10.183610 4.219299 3.506762 30 C 10.879732 9.433896 8.845307 2.835123 4.828024 31 C 14.596667 13.098707 12.549409 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201315 33 H 2.148521 3.227035 2.129287 7.348258 14.523177 34 H 5.900859 4.283888 4.497030 4.116747 11.224243 35 H 7.498406 7.007410 6.620398 5.564426 11.036572 36 H 6.053453 4.900908 4.048600 2.563370 9.699526 37 H 10.039789 8.015498 8.055066 3.345832 7.735468 38 H 11.858806 9.958855 9.807655 4.102789 5.627077 39 H 13.963050 12.181269 11.888668 5.843227 3.487547 40 H 12.527345 11.279538 10.552022 4.848000 3.489235 41 H 10.105105 8.806828 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119040 43 H 4.151258 2.777279 2.083056 5.069451 12.363611 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612257 1.516181 0.000000 15 C 4.728991 4.147448 2.693470 1.564603 0.000000 16 C 5.128734 5.061700 3.899322 2.590035 1.480202 17 C 5.859836 5.751932 4.987315 3.820589 2.451459 18 C 6.429674 5.890149 5.302980 4.367072 2.817369 19 C 5.896767 4.974744 4.499925 3.878084 2.432919 20 C 4.954898 3.927216 3.173986 2.670631 1.470328 21 C 5.504805 4.803841 2.594548 1.468690 1.579009 22 C 6.625059 6.179171 3.870355 2.617946 2.687742 23 C 8.502062 8.398434 6.064359 4.790259 4.901979 24 C 8.810224 8.384718 6.022280 4.833919 4.744005 25 C 10.213154 9.657220 7.297457 6.185317 5.977511 26 C 11.293660 10.883727 8.494765 7.339728 7.187800 27 C 12.586669 12.074055 9.691803 8.585293 8.361804 28 C 12.905838 12.177933 9.853833 8.844152 8.514016 29 C 11.980776 11.102966 8.849896 7.920186 7.527303 30 C 10.616612 9.799976 7.524125 6.552371 6.201290 31 C 14.302704 13.513422 11.209887 10.236609 9.869979 32 H 1.080558 3.136397 4.464448 4.893998 5.510613 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197119 5.480927 4.174465 2.767139 2.219658 35 H 7.490134 6.939134 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751991 2.176829 2.208760 37 H 9.266449 9.315649 7.002667 5.729707 5.880971 38 H 11.218085 11.004233 8.614084 7.404875 7.356896 39 H 13.434294 13.015119 10.615782 9.482711 9.295039 40 H 12.411968 11.377162 9.218714 8.392539 7.928382 41 H 9.945469 8.984404 6.793471 5.917835 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074941 3.652117 2.647954 22 C 3.120765 4.175546 4.701420 4.624034 3.882095 23 C 4.785561 5.663646 6.406492 6.685826 6.159126 24 C 4.868175 5.629295 6.071528 6.229801 5.779770 25 C 6.116054 6.703843 6.959570 7.137232 6.835648 26 C 7.166941 7.728132 8.093919 8.394765 8.127382 27 C 8.372646 8.832784 9.065675 9.361703 9.184385 28 C 8.669442 9.043902 9.054474 9.244662 9.139908 29 C 7.830766 8.192848 8.061801 8.124717 8.018827 30 C 6.527838 6.990440 6.956069 6.995204 6.788719 31 C 10.029767 10.332864 10.260042 10.452320 10.416208 32 H 5.678981 6.343366 7.039240 6.656091 5.813233 33 H 5.513169 6.108105 5.996185 4.905780 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393327 4.393465 3.716286 2.719979 37 H 5.619808 6.447351 7.277644 7.658505 7.171679 38 H 7.203228 7.825998 8.373844 8.754022 8.435858 39 H 9.221528 9.674648 9.978371 10.340777 10.172242 40 H 8.333600 8.617164 8.309207 8.278366 8.238835 41 H 5.998285 6.449378 6.271880 6.162888 5.940927 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336533 7.344899 9.049778 9.480733 10.914475 33 H 5.013459 6.460470 8.788294 8.611400 9.788183 34 H 2.957259 3.082347 4.330643 4.711504 6.048857 35 H 4.911961 5.352012 6.820729 6.401365 7.109078 36 H 1.084771 2.124515 4.474397 3.905403 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206922 7.349712 43 H 3.055407 4.069636 6.033443 6.079951 7.350409 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647949 12.780757 11.405858 33 H 11.075540 12.195837 12.177292 11.026024 9.778397 34 H 6.957573 8.235230 8.702332 8.003045 6.681372 35 H 8.179967 9.038568 8.959022 7.997408 7.017635 36 H 6.266677 7.325062 7.300055 6.200677 4.911994 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629499 9.736896 9.744161 8.637505 7.372439 43 H 8.475196 9.679288 9.902793 8.966637 7.654550 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093431 5.613448 6.080082 0.000000 35 H 10.079124 8.068060 6.990098 4.187498 0.000000 36 H 8.614022 6.907119 4.888417 3.966269 5.163313 37 H 6.629583 9.734657 9.760877 5.038967 7.636611 38 H 4.579475 11.774138 11.296476 6.834196 8.512064 39 H 2.673054 14.055449 13.177910 9.004539 9.927043 40 H 2.673625 13.260587 11.199744 8.624861 8.188770 41 H 4.594424 10.786814 8.888491 6.298068 6.382651 42 H 11.046233 5.198020 2.576386 4.787133 6.238437 43 H 11.257237 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630407 2.244215 0.000000 39 H 8.328807 4.695334 2.451466 0.000000 40 H 6.509399 6.336589 4.950424 4.296916 0.000000 41 H 4.093077 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880016 10.713756 8.884007 43 H 3.190411 6.906012 8.539483 10.563562 9.380949 41 42 43 41 H 0.000000 42 H 6.534167 0.000000 43 H 6.999209 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196596 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134940395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000016 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1996 1917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2229 2137. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001068 0.000000098 -0.000000463 2 9 0.000000648 0.000001987 -0.000000452 3 9 0.000001399 -0.000000251 0.000000610 4 8 -0.000000608 -0.000000031 -0.000000104 5 1 -0.000000467 -0.000000054 -0.000000249 6 7 0.000000823 -0.000000415 0.000000460 7 7 -0.000000058 -0.000000269 0.000000085 8 7 0.000000330 -0.000000620 0.000000282 9 7 -0.000000289 -0.000000206 -0.000000031 10 7 -0.000000471 -0.000000270 0.000000030 11 6 0.000000224 -0.000000201 0.000000157 12 6 0.000000849 -0.000000594 0.000000601 13 6 0.000000224 -0.000000813 0.000000320 14 6 0.000000037 -0.000000370 0.000000062 15 6 0.000000498 0.000000318 0.000000118 16 6 0.000000323 0.000000807 -0.000000148 17 6 0.000000670 0.000001493 -0.000000189 18 6 0.000001370 0.000001199 0.000000072 19 6 0.000001498 0.000000688 0.000000340 20 6 0.000001176 0.000000319 0.000000403 21 6 0.000000125 -0.000000299 0.000000158 22 6 -0.000000394 -0.000000071 -0.000000069 23 6 -0.000001209 0.000000121 -0.000000468 24 6 -0.000000731 -0.000000031 -0.000000332 25 6 -0.000000702 -0.000000120 -0.000000247 26 6 -0.000001223 0.000000041 -0.000000395 27 6 -0.000001039 0.000000061 -0.000000423 28 6 -0.000000576 -0.000000157 -0.000000080 29 6 -0.000000177 -0.000000438 0.000000117 30 6 -0.000000133 -0.000000194 0.000000098 31 6 -0.000000477 -0.000000375 -0.000000402 32 1 0.000000041 0.000000083 -0.000000025 33 1 0.000001243 -0.000000892 0.000000747 34 1 -0.000000156 0.000000974 -0.000000380 35 1 0.000001596 0.000001628 0.000000057 36 1 0.000000438 -0.000000627 0.000000358 37 1 -0.000001628 0.000000284 -0.000000728 38 1 -0.000001557 0.000000186 -0.000000667 39 1 -0.000001444 0.000000084 -0.000000608 40 1 0.000000305 -0.000000500 0.000000267 41 1 0.000000183 -0.000000400 0.000000212 42 1 0.000000616 -0.000001010 0.000000571 43 1 -0.000000208 -0.000001164 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000050 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 125 188 DE= 1.55D-11 DEPred=-9.32D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00319 0.00390 0.00659 0.00910 Eigenvalues --- 0.01237 0.01427 0.01570 0.01677 0.01829 Eigenvalues --- 0.01887 0.01986 0.02002 0.02055 0.02121 Eigenvalues --- 0.02136 0.02147 0.02175 0.02185 0.02213 Eigenvalues --- 0.02229 0.02239 0.02268 0.02362 0.02449 Eigenvalues --- 0.02485 0.02560 0.02598 0.02642 0.02848 Eigenvalues --- 0.03246 0.03837 0.04613 0.05382 0.05690 Eigenvalues --- 0.05755 0.05954 0.06646 0.06822 0.07601 Eigenvalues --- 0.08083 0.08519 0.09236 0.10320 0.12482 Eigenvalues --- 0.13127 0.14586 0.15579 0.15825 0.15895 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16096 Eigenvalues --- 0.16502 0.17519 0.19477 0.20473 0.21270 Eigenvalues --- 0.22017 0.22552 0.22884 0.22966 0.23981 Eigenvalues --- 0.24104 0.24313 0.24398 0.24714 0.24996 Eigenvalues --- 0.25417 0.25855 0.26227 0.27309 0.28740 Eigenvalues --- 0.29256 0.29858 0.30883 0.31906 0.32483 Eigenvalues --- 0.33199 0.34303 0.34416 0.34974 0.35146 Eigenvalues --- 0.35284 0.35334 0.35389 0.35441 0.35474 Eigenvalues --- 0.35532 0.35637 0.35763 0.35807 0.35990 Eigenvalues --- 0.36023 0.36253 0.36964 0.40895 0.42624 Eigenvalues --- 0.42768 0.43776 0.45071 0.46097 0.46680 Eigenvalues --- 0.46959 0.47885 0.48451 0.49562 0.49993 Eigenvalues --- 0.51618 0.51645 0.51823 0.53042 0.53977 Eigenvalues --- 0.54649 0.56710 0.57466 0.59157 0.60838 Eigenvalues --- 0.65043 0.68276 1.32982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.41887077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.40821033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 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2.10207 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14873 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 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0.00000 0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26755 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30849 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04938 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 -0.00000 0.00000 -0.00001 -0.00001 3.05221 D55 -2.50200 0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00001 1.21319 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31512 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26245 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68276 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10106 0.00000 0.00000 -0.00000 -0.00000 -0.10106 D76 3.01424 -0.00000 0.00000 -0.00001 -0.00001 3.01424 D77 1.23575 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-0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.907501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714783 5.283741 7.309048 2 9 0 -1.130369 7.886324 3.768879 3 9 0 3.826271 9.716511 3.933270 4 8 0 3.137631 5.680852 4.877204 5 1 0 3.380810 5.430048 3.960014 6 7 0 5.335981 7.391601 0.973740 7 7 0 4.510256 5.992797 2.527556 8 7 0 5.002907 7.110383 3.114398 9 7 0 2.012560 7.549086 8.470224 10 7 0 -0.431764 9.366569 15.445818 11 6 0 4.730258 6.212080 1.245482 12 6 0 5.485318 7.930067 2.170514 13 6 0 4.930804 7.266216 4.557786 14 6 0 3.525311 6.992676 5.056354 15 6 0 2.377715 8.046687 4.914698 16 6 0 1.039995 7.523734 4.556896 17 6 0 0.084629 8.353366 4.103924 18 6 0 0.277548 9.784799 4.203476 19 6 0 1.553430 10.216495 4.185598 20 6 0 2.587022 9.398810 4.376351 21 6 0 3.030328 7.621060 6.288091 22 6 0 2.280716 6.932605 7.358747 23 6 0 1.075141 5.487437 8.887476 24 6 0 1.326158 6.745628 9.353965 25 6 0 0.940852 7.293136 10.667809 26 6 0 0.253431 6.519202 11.609384 27 6 0 -0.101767 7.047207 12.837650 28 6 0 0.228733 8.370360 13.146691 29 6 0 0.915451 9.153487 12.215185 30 6 0 1.265599 8.614970 10.988927 31 6 0 -0.136832 8.921801 14.418796 32 1 0 4.443849 5.496620 0.488057 33 1 0 5.924487 8.890458 2.396144 34 1 0 0.834934 6.468751 4.676320 35 1 0 -0.580573 10.403757 4.459044 36 1 0 3.635150 8.426715 6.690384 37 1 0 0.561105 4.674050 9.376885 38 1 0 -0.009837 5.491651 11.387372 39 1 0 -0.634093 6.439714 13.560197 40 1 0 1.171388 10.179021 12.455068 41 1 0 1.797388 9.215164 10.261698 42 1 0 5.269815 8.266248 4.808515 43 1 0 5.592480 6.534115 5.027364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234608 0.000000 3 F 5.958499 5.286293 0.000000 4 O 2.845358 4.930346 4.201402 0.000000 5 H 3.743406 5.140093 4.309630 0.981466 0.000000 6 N 7.595543 7.061957 4.055027 4.795459 4.072863 7 N 5.583915 6.078074 4.038553 2.739024 1.908997 8 N 5.634135 6.216712 2.974378 2.937736 2.483906 9 N 2.562965 5.665189 5.345207 4.203080 5.167632 10 N 9.353297 11.791101 12.279743 11.748221 12.726178 11 C 6.835331 6.596785 4.508041 4.001008 3.130697 12 C 6.901052 6.806173 3.008509 4.230457 3.725769 13 C 4.673590 6.143674 2.759340 2.414720 2.476151 14 C 3.357544 4.912388 2.961617 1.379591 1.914327 15 C 3.715678 3.693951 2.418642 2.485167 2.960477 16 C 3.612098 2.337290 3.600071 2.810495 3.196749 17 C 4.727877 1.344100 3.985872 4.130510 4.408096 18 C 5.654180 2.403188 3.559650 5.047411 5.352883 19 C 5.840722 3.578565 2.340825 4.853871 5.128379 20 C 5.127895 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871159 3.251095 2.401358 3.216102 22 C 1.743991 5.043038 4.676833 2.908478 3.875470 23 C 1.715246 6.067864 7.070923 4.513708 5.440523 24 C 2.543586 6.207165 6.667882 4.945359 5.920055 25 C 3.989726 7.227521 7.717021 6.399720 7.376924 26 C 4.706889 8.078208 9.050453 7.371818 8.335444 27 C 6.080715 9.165410 10.091712 8.702260 9.672433 28 C 6.768577 9.488140 9.982061 9.169491 10.147712 29 C 6.299528 8.782435 8.796590 8.416844 9.385619 30 C 4.984011 7.642034 7.586352 7.033258 8.001467 31 C 8.198321 10.746165 11.237616 10.595652 11.573775 32 H 7.349765 6.895389 5.482552 4.583094 3.631662 33 H 7.407202 7.256974 2.729034 4.921767 4.570603 34 H 3.018219 2.587542 4.477518 2.442039 2.841388 35 H 6.293310 2.667597 4.490993 6.025424 6.378038 36 H 3.734815 5.615815 3.049882 3.327898 4.061972 37 H 2.445127 6.680533 8.106829 5.281976 6.153435 38 H 4.432862 8.064209 9.387694 7.233578 8.164921 39 H 6.777193 9.910039 11.104502 9.497165 10.454778 40 H 7.123241 9.273856 8.937749 9.029045 9.979991 41 H 4.917424 7.245293 6.664587 6.578784 7.519678 42 H 5.271268 6.495193 2.225564 3.351894 3.511740 43 H 4.669696 6.972012 3.800550 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631427 6.149757 0.000000 10 N 15.703770 14.236832 13.663452 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320801 2.198008 1.339970 7.203578 14.605105 13 C 3.609055 2.433165 1.453565 4.889103 12.317380 14 C 4.483905 2.892178 2.443018 3.775251 11.368147 15 C 4.971079 3.803241 3.318038 3.608699 10.979059 16 C 5.595709 4.301709 4.237491 4.032451 11.141397 17 C 6.188679 5.257699 5.168522 4.840285 11.398763 18 C 6.461140 5.924846 5.537834 5.119943 11.272457 19 C 5.709970 5.415861 4.763853 5.067927 11.465422 20 C 4.812839 4.326406 3.558921 4.528938 11.473762 21 C 5.797500 4.356954 3.771496 2.408888 9.944689 22 C 7.093210 5.403193 5.045436 1.298976 8.870312 23 C 9.187373 7.245964 7.168663 2.302879 7.767256 24 C 9.312579 7.570013 7.251464 1.377567 6.860779 25 C 10.644333 8.983053 8.578328 2.458343 5.386331 26 C 11.819912 10.043768 9.750477 3.742929 4.826511 27 C 13.055269 11.343746 10.981954 4.878183 3.505835 28 C 13.237171 11.694028 11.181555 5.072068 2.591268 29 C 12.207187 10.805681 10.183609 4.219299 3.506762 30 C 10.879734 9.433896 8.845307 2.835124 4.828024 31 C 14.596668 13.098705 12.549405 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201318 33 H 2.148521 3.227035 2.129287 7.348258 14.523174 34 H 5.900862 4.283890 4.497031 4.116751 11.224258 35 H 7.498403 7.007407 6.620395 5.564445 11.036626 36 H 6.053454 4.900908 4.048600 2.563369 9.699522 37 H 10.039789 8.015498 8.055065 3.345831 7.735468 38 H 11.858807 9.958852 9.807649 4.102789 5.627077 39 H 13.963050 12.181266 11.888662 5.843227 3.487547 40 H 12.527347 11.279539 10.552023 4.848000 3.489235 41 H 10.105107 8.806830 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952994 12.119031 43 H 4.151257 2.777278 2.083055 5.069446 12.363595 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147450 2.693471 1.564604 0.000000 16 C 5.128737 5.061701 3.899321 2.590034 1.480201 17 C 5.859835 5.751929 4.987314 3.820588 2.451459 18 C 6.429671 5.890146 5.302979 4.367072 2.817369 19 C 5.896767 4.974742 4.499925 3.878085 2.432920 20 C 4.954901 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870354 2.617946 2.687743 23 C 8.502063 8.398434 6.064356 4.790259 4.901982 24 C 8.810225 8.384717 6.022277 4.833919 4.744009 25 C 10.213155 9.657219 7.297453 6.185316 5.977516 26 C 11.293661 10.883724 8.494756 7.339726 7.187810 27 C 12.586670 12.074052 9.691794 8.585292 8.361815 28 C 12.905839 12.177931 9.853826 8.844151 8.514023 29 C 11.980777 11.102966 8.849893 7.920186 7.527306 30 C 10.616613 9.799976 7.524124 6.552371 6.201290 31 C 14.302705 13.513420 11.209880 10.236608 9.869987 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053929 4.431101 34 H 5.197122 5.480928 4.174464 2.767138 2.219658 35 H 7.490131 6.939131 6.342648 5.371270 3.809838 36 H 5.979199 4.909074 2.751990 2.176829 2.208760 37 H 9.266450 9.315648 7.002664 5.729706 5.880975 38 H 11.218086 11.004230 8.614073 7.404872 7.356909 39 H 13.434295 13.015115 10.615770 9.482708 9.295052 40 H 12.411970 11.377163 9.218714 8.392539 7.928382 41 H 9.945471 8.984407 6.793475 5.917836 5.503864 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181471 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639684 3.739518 4.074946 3.652121 2.647955 22 C 3.120767 4.175552 4.701428 4.624040 3.882097 23 C 4.785569 5.663659 6.406507 6.685836 6.159130 24 C 4.868183 5.629311 6.071547 6.229814 5.779775 25 C 6.116066 6.703864 6.959595 7.137250 6.835656 26 C 7.166963 7.728168 8.093959 8.394794 8.127396 27 C 8.372668 8.832823 9.065718 9.361733 9.184400 28 C 8.669458 9.043931 9.054508 9.244686 9.139919 29 C 7.830773 8.192864 8.061821 8.124732 8.018832 30 C 6.527842 6.990450 6.956083 6.995213 6.788721 31 C 10.029785 10.332896 10.260080 10.452347 10.416219 32 H 5.678984 6.343366 7.039239 6.656091 5.813237 33 H 5.513170 6.108103 5.996183 4.905778 3.913861 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478789 4.393330 4.393472 3.716291 2.719980 37 H 5.619816 6.447365 7.277660 7.658516 7.171683 38 H 7.203256 7.826043 8.373892 8.754055 8.435875 39 H 9.221556 9.674695 9.978422 10.340814 10.172259 40 H 8.333602 8.617172 8.309219 8.278374 8.238836 41 H 5.998279 6.449374 6.271878 6.162886 5.940923 42 H 4.301861 5.233563 5.253075 4.242995 2.943949 43 H 4.682500 5.873571 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049780 9.480735 10.914477 33 H 5.013459 6.460471 8.788294 8.611400 9.788181 34 H 2.957258 3.082347 4.330649 4.711510 6.048866 35 H 4.911967 5.352023 6.820749 6.401389 7.109111 36 H 1.084771 2.124515 4.474396 3.905402 4.936006 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149337 6.477269 6.206918 7.349707 43 H 3.055406 4.069634 6.033437 6.079944 7.350400 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928503 13.250637 13.647952 12.780759 11.405861 33 H 11.075537 12.195833 12.177290 11.026024 9.778397 34 H 6.957591 8.235249 8.702344 8.003049 6.681373 35 H 8.180018 9.038624 8.959068 7.997436 7.017655 36 H 6.266673 7.325057 7.300052 6.200677 4.911994 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629490 9.736886 9.744154 8.637502 7.372438 43 H 8.475179 9.679270 9.902780 8.966632 7.654548 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464202 4.165480 0.000000 34 H 10.093445 5.613452 6.080083 0.000000 35 H 10.079175 8.068057 6.990095 4.187498 0.000000 36 H 8.614018 6.907120 4.888417 3.966268 5.163322 37 H 6.629583 9.734659 9.760876 5.038973 7.636632 38 H 4.579474 11.774141 11.296471 6.834221 8.512124 39 H 2.673054 14.055453 13.177906 9.004563 9.927109 40 H 2.673625 13.260589 11.199745 8.624861 8.188789 41 H 4.594424 10.786815 8.888494 6.298060 6.382652 42 H 11.046225 5.198020 2.576386 4.787132 6.238438 43 H 11.257223 4.795942 3.547661 4.770928 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630401 2.244216 0.000000 39 H 8.328802 4.695335 2.451466 0.000000 40 H 6.509399 6.336589 4.950424 4.296916 0.000000 41 H 4.093080 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479695 8.880004 10.713743 8.884007 43 H 3.190409 6.906005 8.539461 10.563539 9.380948 41 42 43 41 H 0.000000 42 H 6.534172 0.000000 43 H 6.999215 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196589 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0128441053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000029 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2839 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3109 2926. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001047 0.000000169 -0.000000455 2 9 0.000000591 0.000001989 -0.000000391 3 9 0.000001417 -0.000000199 0.000000561 4 8 -0.000000590 -0.000000080 -0.000000114 5 1 -0.000000486 -0.000000032 -0.000000215 6 7 0.000000686 -0.000000395 0.000000498 7 7 -0.000000038 -0.000000349 0.000000122 8 7 0.000000345 -0.000000596 0.000000335 9 7 -0.000000264 -0.000000210 -0.000000020 10 7 -0.000000534 -0.000000277 -0.000000134 11 6 0.000000273 -0.000000077 0.000000051 12 6 0.000000899 -0.000000663 0.000000503 13 6 0.000000238 -0.000000875 0.000000400 14 6 0.000000102 -0.000000151 0.000000000 15 6 0.000000409 0.000000077 0.000000156 16 6 0.000000366 0.000000886 -0.000000232 17 6 0.000000774 0.000001421 -0.000000193 18 6 0.000001314 0.000001305 0.000000154 19 6 0.000001542 0.000000701 0.000000399 20 6 0.000001161 0.000000287 0.000000285 21 6 -0.000000001 -0.000000347 0.000000125 22 6 -0.000000290 -0.000000104 -0.000000099 23 6 -0.000001226 0.000000117 -0.000000465 24 6 -0.000000719 -0.000000034 -0.000000261 25 6 -0.000000653 -0.000000131 -0.000000203 26 6 -0.000001173 0.000000058 -0.000000502 27 6 -0.000001208 -0.000000184 -0.000000526 28 6 -0.000000567 -0.000000199 -0.000000255 29 6 0.000000032 -0.000000291 -0.000000036 30 6 -0.000000084 -0.000000329 0.000000037 31 6 -0.000000561 -0.000000185 0.000000179 32 1 0.000000010 0.000000086 0.000000002 33 1 0.000001222 -0.000000893 0.000000768 34 1 -0.000000154 0.000000967 -0.000000370 35 1 0.000001620 0.000001599 0.000000099 36 1 0.000000421 -0.000000602 0.000000339 37 1 -0.000001655 0.000000288 -0.000000734 38 1 -0.000001635 0.000000225 -0.000000694 39 1 -0.000001562 0.000000126 -0.000000607 40 1 0.000000349 -0.000000482 0.000000326 41 1 0.000000259 -0.000000425 0.000000256 42 1 0.000000608 -0.000001006 0.000000567 43 1 -0.000000188 -0.000001184 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000099 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.09D-11 DEPred=-9.91D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00319 0.00390 0.00659 0.00910 Eigenvalues --- 0.01237 0.01427 0.01570 0.01677 0.01829 Eigenvalues --- 0.01887 0.01986 0.02002 0.02055 0.02121 Eigenvalues --- 0.02136 0.02147 0.02175 0.02185 0.02213 Eigenvalues --- 0.02229 0.02239 0.02268 0.02362 0.02449 Eigenvalues --- 0.02485 0.02560 0.02598 0.02642 0.02848 Eigenvalues --- 0.03246 0.03837 0.04613 0.05382 0.05690 Eigenvalues --- 0.05755 0.05954 0.06646 0.06822 0.07601 Eigenvalues --- 0.08083 0.08519 0.09236 0.10320 0.12482 Eigenvalues --- 0.13127 0.14586 0.15579 0.15825 0.15895 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16096 Eigenvalues --- 0.16502 0.17519 0.19477 0.20473 0.21270 Eigenvalues --- 0.22017 0.22552 0.22884 0.22966 0.23981 Eigenvalues --- 0.24104 0.24313 0.24398 0.24714 0.24996 Eigenvalues --- 0.25417 0.25855 0.26227 0.27309 0.28740 Eigenvalues --- 0.29256 0.29858 0.30883 0.31906 0.32483 Eigenvalues --- 0.33199 0.34303 0.34416 0.34974 0.35146 Eigenvalues --- 0.35284 0.35334 0.35389 0.35441 0.35474 Eigenvalues --- 0.35532 0.35637 0.35763 0.35807 0.35990 Eigenvalues --- 0.36023 0.36253 0.36964 0.40895 0.42624 Eigenvalues --- 0.42768 0.43776 0.45071 0.46097 0.46680 Eigenvalues --- 0.46959 0.47885 0.48451 0.49562 0.49993 Eigenvalues --- 0.51618 0.51645 0.51823 0.53042 0.53977 Eigenvalues --- 0.54649 0.56710 0.57466 0.59157 0.60838 Eigenvalues --- 0.65043 0.68276 1.32982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.37814320D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.40821022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53970 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00001 0.00001 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00001 -0.00001 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29381 D49 -0.26755 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05221 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 -0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50084 D57 1.21319 0.00000 0.00000 0.00002 0.00002 1.21321 D58 -2.06716 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31512 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49018 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 -0.00000 0.00000 0.00002 0.00002 -0.10104 D76 3.01424 0.00000 0.00000 0.00003 0.00003 3.01427 D77 1.23575 -0.00000 0.00000 0.00002 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-0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.664785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714850 5.283719 7.309067 2 9 0 -1.130380 7.886316 3.768968 3 9 0 3.826259 9.716509 3.933253 4 8 0 3.137653 5.680847 4.877200 5 1 0 3.380824 5.430046 3.960007 6 7 0 5.335941 7.391613 0.973712 7 7 0 4.510250 5.992800 2.527537 8 7 0 5.002901 7.110389 3.114374 9 7 0 2.012589 7.549078 8.470226 10 7 0 -0.431851 9.366604 15.445768 11 6 0 4.730231 6.212087 1.245460 12 6 0 5.485291 7.930078 2.170484 13 6 0 4.930816 7.266220 4.557764 14 6 0 3.525330 6.992672 5.056348 15 6 0 2.377729 8.046679 4.914711 16 6 0 1.040004 7.523724 4.556931 17 6 0 0.084625 8.353358 4.103989 18 6 0 0.277542 9.784790 4.203551 19 6 0 1.553422 10.216487 4.185646 20 6 0 2.587022 9.398805 4.376366 21 6 0 3.030360 7.621050 6.288094 22 6 0 2.280759 6.932592 7.358755 23 6 0 1.075197 5.487418 8.887491 24 6 0 1.326192 6.745618 9.353970 25 6 0 0.940865 7.293134 10.667804 26 6 0 0.253379 6.519223 11.609351 27 6 0 -0.101842 7.047236 12.837606 28 6 0 0.228697 8.370375 13.146664 29 6 0 0.915478 9.153480 12.215186 30 6 0 1.265650 8.614955 10.988939 31 6 0 -0.136896 8.921826 14.418757 32 1 0 4.443815 5.496626 0.488039 33 1 0 5.924456 8.890472 2.396110 34 1 0 0.834948 6.468739 4.676350 35 1 0 -0.580573 10.403744 4.459148 36 1 0 3.635185 8.426706 6.690382 37 1 0 0.561173 4.674027 9.376905 38 1 0 -0.009926 5.491685 11.387322 39 1 0 -0.634220 6.439761 13.560131 40 1 0 1.171444 10.179003 12.455081 41 1 0 1.797486 9.215132 10.261730 42 1 0 5.269824 8.266253 4.808489 43 1 0 5.592501 6.534121 5.027333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845358 4.930353 4.201402 0.000000 5 H 3.743406 5.140109 4.309629 0.981466 0.000000 6 N 7.595541 7.061976 4.055017 4.795457 4.072860 7 N 5.583914 6.078097 4.038551 2.739024 1.908996 8 N 5.634133 6.216727 2.974376 2.937736 2.483904 9 N 2.562965 5.665140 5.345211 4.203081 5.167634 10 N 9.353297 11.790965 12.279737 11.748225 12.726181 11 C 6.835329 6.596810 4.508034 4.001007 3.130696 12 C 6.901050 6.806187 3.008501 4.230456 3.725767 13 C 4.673587 6.143681 2.759344 2.414721 2.476150 14 C 3.357544 4.912391 2.961620 1.379591 1.914327 15 C 3.715682 3.693951 2.418643 2.485166 2.960477 16 C 3.612104 2.337290 3.600069 2.810498 3.196755 17 C 4.727879 1.344100 3.985870 4.130514 4.408108 18 C 5.654178 2.403188 3.559650 5.047414 5.352894 19 C 5.840721 3.578563 2.340826 4.853871 5.128385 20 C 5.127899 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871152 3.251104 2.401358 3.216102 22 C 1.743991 5.043019 4.676840 2.908479 3.875471 23 C 1.715246 6.067829 7.070928 4.513709 5.440524 24 C 2.543585 6.207107 6.667886 4.945361 5.920057 25 C 3.989726 7.227438 7.717022 6.399722 7.376926 26 C 4.706889 8.078077 9.050447 7.371822 8.335447 27 C 6.080715 9.165268 10.091704 8.702264 9.672436 28 C 6.768577 9.488023 9.982058 9.169494 10.147715 29 C 6.299527 8.782360 8.796594 8.416845 9.385621 30 C 4.984011 7.641979 7.586359 7.033259 8.001468 31 C 8.198321 10.746036 11.237611 10.595656 11.573778 32 H 7.349763 6.895417 5.482544 4.583092 3.631659 33 H 7.407200 7.256982 2.729026 4.921765 4.570601 34 H 3.018228 2.587544 4.477515 2.442041 2.841393 35 H 6.293303 2.667599 4.490994 6.025424 6.378047 36 H 3.734812 5.615807 3.049895 3.327898 4.061972 37 H 2.445127 6.680502 8.106834 5.281977 6.153436 38 H 4.432862 8.064056 9.387683 7.233583 8.164924 39 H 6.777193 9.909872 11.104491 9.497171 10.454782 40 H 7.123240 9.273800 8.937757 9.029046 9.979992 41 H 4.917423 7.245282 6.664602 6.578782 7.519677 42 H 5.271266 6.495196 2.225570 3.351895 3.511739 43 H 4.669690 6.972019 3.800555 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149761 0.000000 10 N 15.703771 14.236839 13.663466 7.611627 0.000000 11 C 1.353518 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453566 4.889112 12.317404 14 C 4.483903 2.892179 2.443018 3.775253 11.368152 15 C 4.971077 3.803244 3.318039 3.608687 10.979030 16 C 5.595711 4.301718 4.237496 4.032424 11.141335 17 C 6.188692 5.257717 5.168535 4.840242 11.398656 18 C 6.461157 5.924865 5.537847 5.119894 11.272336 19 C 5.709981 5.415874 4.763861 5.067893 11.465338 20 C 4.812839 4.326412 3.558924 4.528925 11.473722 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187371 7.245965 7.168666 2.302879 7.767256 24 C 9.312578 7.570016 7.251469 1.377567 6.860779 25 C 10.644332 8.983058 8.578335 2.458343 5.386331 26 C 11.819911 10.043775 9.750490 3.742930 4.826512 27 C 13.055269 11.343753 10.981968 4.878183 3.505836 28 C 13.237170 11.694034 11.181567 5.072068 2.591269 29 C 12.207186 10.805685 10.183615 4.219299 3.506762 30 C 10.879733 9.433898 8.845311 2.835123 4.828024 31 C 14.596668 13.098712 12.549418 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523186 34 H 5.900861 4.283895 4.497034 4.116730 11.224204 35 H 7.498422 7.007427 6.620407 5.564384 11.036467 36 H 6.053453 4.900909 4.048601 2.563376 9.699535 37 H 10.039787 8.015498 8.055066 3.345832 7.735469 38 H 11.858806 9.958860 9.807665 4.102789 5.627077 39 H 13.963050 12.181275 11.888679 5.843227 3.487548 40 H 12.527347 11.279541 10.552026 4.848000 3.489234 41 H 10.105105 8.806829 8.111062 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953004 12.119059 43 H 4.151259 2.777278 2.083056 5.069460 12.363639 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564602 0.000000 16 C 5.128743 5.061703 3.899324 2.590035 1.480202 17 C 5.859854 5.751939 4.987319 3.820590 2.451459 18 C 6.429692 5.890158 5.302982 4.367072 2.817369 19 C 5.896781 4.974750 4.499926 3.878083 2.432918 20 C 4.954905 3.927217 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625060 6.179172 3.870356 2.617947 2.687740 23 C 8.502062 8.398434 6.064360 4.790260 4.901977 24 C 8.810225 8.384719 6.022286 4.833921 4.743997 25 C 10.213154 9.657223 7.297467 6.185319 5.977498 26 C 11.293660 10.883732 8.494780 7.339732 7.187780 27 C 12.586669 12.074061 9.691820 8.585297 8.361783 28 C 12.905839 12.177938 9.853846 8.844155 8.513998 29 C 11.980777 11.102970 8.849904 7.920188 7.527292 30 C 10.616613 9.799978 7.524130 6.552372 6.201282 31 C 14.302705 13.513428 11.209903 10.236612 9.869960 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197125 5.480928 4.174466 2.767139 2.219658 35 H 7.490155 6.939144 6.342649 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315649 7.002668 5.729708 5.880971 38 H 11.218085 11.004239 8.614103 7.404879 7.356873 39 H 13.434295 13.015126 10.615802 9.482715 9.295014 40 H 12.411970 11.377165 9.218720 8.392540 7.928374 41 H 9.945471 8.984405 6.793470 5.917835 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181474 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739512 4.074936 3.652113 2.647955 22 C 3.120758 4.175535 4.701407 4.624026 3.882094 23 C 4.785554 5.663633 6.406478 6.685816 6.159124 24 C 4.868155 5.629264 6.071495 6.229779 5.779761 25 C 6.116026 6.703797 6.959520 7.137198 6.835633 26 C 7.166898 7.728065 8.093849 8.394717 8.127358 27 C 8.372600 8.832711 9.065597 9.361649 9.184359 28 C 8.669404 9.043839 9.054404 9.244614 9.139885 29 C 7.830740 8.192804 8.061750 8.124683 8.018812 30 C 6.527820 6.990407 6.956031 6.995178 6.788709 31 C 10.029726 10.332796 10.259966 10.452267 10.416183 32 H 5.678991 6.343387 7.039262 6.656107 5.813240 33 H 5.513169 6.108108 5.996190 4.905782 3.913858 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478786 4.393323 4.393459 3.716282 2.719980 37 H 5.619804 6.447342 7.277633 7.658498 7.171679 38 H 7.203179 7.825922 8.373766 8.753968 8.435830 39 H 9.221475 9.674565 9.978282 10.340716 10.172211 40 H 8.333581 8.617129 8.309165 8.278338 8.238824 41 H 5.998281 6.449366 6.271864 6.162879 5.940927 42 H 4.301862 5.233565 5.253074 4.242993 2.943949 43 H 4.682502 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049778 9.480733 10.914473 33 H 5.013458 6.460470 8.788295 8.611403 9.788187 34 H 2.957258 3.082341 4.330637 4.711486 6.048831 35 H 4.911952 5.351995 6.820708 6.401322 7.109014 36 H 1.084771 2.124516 4.474398 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477274 6.206929 7.349723 43 H 3.055405 4.069637 6.033444 6.079960 7.350424 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928497 13.250630 13.647947 12.780756 11.405859 33 H 11.075548 12.195845 12.177299 11.026028 9.778400 34 H 6.957533 8.235188 8.702297 8.003022 6.681356 35 H 8.179877 9.038468 8.958932 7.997341 7.017584 36 H 6.266686 7.325071 7.300063 6.200683 4.911998 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629517 9.736916 9.744177 8.637515 7.372447 43 H 8.475223 9.679318 9.902816 8.966651 7.654558 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093394 5.613455 6.080081 0.000000 35 H 10.079025 8.068085 6.990102 4.187498 0.000000 36 H 8.614030 6.907120 4.888417 3.966268 5.163304 37 H 6.629583 9.734656 9.760877 5.038964 7.636595 38 H 4.579475 11.774133 11.296484 6.834149 8.511966 39 H 2.673054 14.055445 13.177920 9.004490 9.926930 40 H 2.673625 13.260587 11.199748 8.624845 8.188714 41 H 4.594424 10.786815 8.888491 6.298064 6.382627 42 H 11.046251 5.198020 2.576386 4.787133 6.238434 43 H 11.257263 4.795943 3.547664 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509403 6.336589 4.950424 4.296916 0.000000 41 H 4.093077 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479700 8.880036 10.713778 8.884015 43 H 3.190407 6.906011 8.539516 10.563598 9.380957 41 42 43 41 H 0.000000 42 H 6.534168 0.000000 43 H 6.999205 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196607 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141809735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000076 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1032 316. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001091 0.000000023 -0.000000486 2 9 0.000000564 0.000001961 -0.000000475 3 9 0.000001325 -0.000000244 0.000000601 4 8 -0.000000410 -0.000000158 -0.000000399 5 1 -0.000000587 -0.000000008 -0.000000047 6 7 0.000000933 -0.000000244 0.000000285 7 7 -0.000000038 -0.000000229 0.000000024 8 7 0.000000375 -0.000000622 0.000000302 9 7 -0.000000275 -0.000000161 -0.000000002 10 7 -0.000000406 -0.000000417 -0.000000231 11 6 0.000000098 -0.000000349 0.000000346 12 6 0.000000791 -0.000000684 0.000000650 13 6 0.000000198 -0.000000713 0.000000290 14 6 -0.000000224 -0.000000521 0.000000252 15 6 0.000000613 0.000000429 -0.000000006 16 6 0.000000260 0.000000940 -0.000000112 17 6 0.000000746 0.000001137 -0.000000121 18 6 0.000001388 0.000001346 0.000000040 19 6 0.000001650 0.000000889 0.000000279 20 6 0.000001159 0.000000126 0.000000483 21 6 0.000000289 -0.000000171 0.000000171 22 6 -0.000000443 -0.000000214 -0.000000059 23 6 -0.000001151 0.000000242 -0.000000627 24 6 -0.000000738 -0.000000036 -0.000000254 25 6 -0.000000702 -0.000000033 -0.000000260 26 6 -0.000001123 0.000000055 -0.000000544 27 6 -0.000001099 0.000000177 -0.000000304 28 6 -0.000000609 -0.000000279 -0.000000083 29 6 -0.000000158 -0.000000336 0.000000201 30 6 -0.000000200 -0.000000409 -0.000000009 31 6 -0.000000547 -0.000000176 -0.000000083 32 1 0.000000046 0.000000086 -0.000000061 33 1 0.000001234 -0.000000902 0.000000788 34 1 -0.000000166 0.000000992 -0.000000430 35 1 0.000001547 0.000001647 0.000000079 36 1 0.000000373 -0.000000571 0.000000414 37 1 -0.000001615 0.000000285 -0.000000728 38 1 -0.000001540 0.000000172 -0.000000659 39 1 -0.000001449 0.000000096 -0.000000605 40 1 0.000000311 -0.000000532 0.000000284 41 1 0.000000226 -0.000000398 0.000000200 42 1 0.000000596 -0.000000988 0.000000596 43 1 -0.000000149 -0.000001207 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000058 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 125 190 DE= 3.46D-11 DEPred=-5.66D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00230 0.00275 0.00394 0.00634 0.00908 Eigenvalues --- 0.01235 0.01423 0.01569 0.01672 0.01829 Eigenvalues --- 0.01889 0.01981 0.02005 0.02052 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02449 Eigenvalues --- 0.02488 0.02560 0.02598 0.02644 0.02841 Eigenvalues --- 0.03146 0.03836 0.04671 0.05359 0.05686 Eigenvalues --- 0.05754 0.05954 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08524 0.09237 0.10328 0.12500 Eigenvalues --- 0.13135 0.14634 0.15584 0.15827 0.15897 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16512 0.17519 0.19467 0.20474 0.21267 Eigenvalues --- 0.22018 0.22569 0.22885 0.22958 0.23980 Eigenvalues --- 0.24102 0.24315 0.24403 0.24717 0.24996 Eigenvalues --- 0.25415 0.25855 0.26232 0.27354 0.28806 Eigenvalues --- 0.29288 0.29860 0.30905 0.31909 0.32505 Eigenvalues --- 0.33200 0.34310 0.34420 0.34974 0.35152 Eigenvalues --- 0.35293 0.35364 0.35391 0.35448 0.35475 Eigenvalues --- 0.35536 0.35638 0.35774 0.35814 0.35990 Eigenvalues --- 0.36027 0.36262 0.36963 0.40887 0.42615 Eigenvalues --- 0.42767 0.43802 0.45114 0.46098 0.46708 Eigenvalues --- 0.46959 0.47886 0.48451 0.49563 0.50186 Eigenvalues --- 0.51618 0.51719 0.51828 0.53050 0.53984 Eigenvalues --- 0.54693 0.56761 0.57495 0.59202 0.60840 Eigenvalues --- 0.65062 0.68275 1.33012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.02111368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.29879756D-03 Quartic linear search produced a step of -0.76270. Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 -0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 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0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14192 0.00000 0.00000 -0.00000 0.00000 3.14192 D1 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00001 0.00001 3.12658 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-0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.210933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714771 5.283743 7.309043 2 9 0 -1.130365 7.886307 3.768888 3 9 0 3.826270 9.716511 3.933277 4 8 0 3.137643 5.680848 4.877207 5 1 0 3.380816 5.430046 3.960015 6 7 0 5.335967 7.391616 0.973736 7 7 0 4.510253 5.992805 2.527551 8 7 0 5.002906 7.110389 3.114395 9 7 0 2.012579 7.549078 8.470231 10 7 0 -0.431782 9.366582 15.445806 11 6 0 4.730246 6.212094 1.245476 12 6 0 5.485310 7.930077 2.170511 13 6 0 4.930810 7.266217 4.557784 14 6 0 3.525320 6.992672 5.056356 15 6 0 2.377720 8.046680 4.914702 16 6 0 1.040002 7.523723 4.556900 17 6 0 0.084632 8.353353 4.103931 18 6 0 0.277547 9.784786 4.203486 19 6 0 1.553427 10.216486 4.185607 20 6 0 2.587022 9.398804 4.376356 21 6 0 3.030336 7.621055 6.288093 22 6 0 2.280726 6.932600 7.358750 23 6 0 1.075130 5.487440 8.887472 24 6 0 1.326164 6.745626 9.353967 25 6 0 0.940859 7.293135 10.667811 26 6 0 0.253424 6.519207 11.609381 27 6 0 -0.101779 7.047215 12.837643 28 6 0 0.228730 8.370365 13.146687 29 6 0 0.915463 9.153486 12.215187 30 6 0 1.265616 8.614966 10.988932 31 6 0 -0.136843 8.921810 14.418788 32 1 0 4.443833 5.496636 0.488050 33 1 0 5.924480 8.890467 2.396143 34 1 0 0.834943 6.468739 4.676322 35 1 0 -0.580576 10.403741 4.459057 36 1 0 3.635155 8.426712 6.690385 37 1 0 0.561081 4.674059 9.376875 38 1 0 -0.009852 5.491659 11.387366 39 1 0 -0.634118 6.439727 13.560186 40 1 0 1.171407 10.179017 12.455072 41 1 0 1.797416 9.215155 10.261707 42 1 0 5.269820 8.266248 4.808514 43 1 0 5.592490 6.534114 5.027356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234581 0.000000 3 F 5.958495 5.286294 0.000000 4 O 2.845362 4.930347 4.201404 0.000000 5 H 3.743408 5.140088 4.309632 0.981466 0.000000 6 N 7.595545 7.061944 4.055022 4.795460 4.072865 7 N 5.583920 6.078062 4.038550 2.739025 1.908999 8 N 5.634141 6.216706 2.974376 2.937737 2.483908 9 N 2.562965 5.665195 5.345203 4.203080 5.167632 10 N 9.353297 11.791083 12.279731 11.748223 12.726179 11 C 6.835333 6.596770 4.508036 4.001009 3.130700 12 C 6.901056 6.806166 3.008505 4.230459 3.725772 13 C 4.673600 6.143673 2.759341 2.414720 2.476152 14 C 3.357548 4.912389 2.961617 1.379591 1.914326 15 C 3.715668 3.693950 2.418642 2.485166 2.960473 16 C 3.612079 2.337290 3.600072 2.810495 3.196743 17 C 4.727854 1.344100 3.985872 4.130510 4.408090 18 C 5.654157 2.403188 3.559650 5.047411 5.352879 19 C 5.840705 3.578565 2.340825 4.853872 5.128377 20 C 5.127885 4.059018 1.353881 3.791732 4.068720 21 C 2.869857 4.871159 3.251093 2.401358 3.216100 22 C 1.743991 5.043036 4.676830 2.908479 3.875470 23 C 1.715246 6.067839 7.070916 4.513712 5.440525 24 C 2.543586 6.207157 6.667876 4.945361 5.920056 25 C 3.989726 7.227514 7.717014 6.399721 7.376925 26 C 4.706889 8.078190 9.050445 7.371820 8.335445 27 C 6.080716 9.165390 10.091702 8.702262 9.672435 28 C 6.768577 9.488128 9.982051 9.169493 10.147713 29 C 6.299528 8.782432 8.796581 8.416844 9.385619 30 C 4.984011 7.642035 7.586344 7.033258 8.001466 31 C 8.198322 10.746149 11.237605 10.595654 11.573776 32 H 7.349765 6.895369 5.482546 4.583095 3.631663 33 H 7.407206 7.256969 2.729031 4.921768 4.570606 34 H 3.018200 2.587542 4.477519 2.442039 2.841381 35 H 6.293283 2.667597 4.490993 6.025423 6.378033 36 H 3.734818 5.615814 3.049878 3.327898 4.061972 37 H 2.445127 6.680498 8.106821 5.281980 6.153438 38 H 4.432862 8.064186 9.387686 7.233581 8.164923 39 H 6.777194 9.910013 11.104492 9.497168 10.454780 40 H 7.123241 9.273859 8.937740 9.029045 9.979990 41 H 4.917423 7.245304 6.664580 6.578782 7.519676 42 H 5.271277 6.495194 2.225565 3.351894 3.511741 43 H 4.669714 6.972012 3.800551 2.603244 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201655 6.631426 6.149755 0.000000 10 N 15.703765 14.236833 13.663453 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833922 15.435243 12 C 1.320800 2.198008 1.339970 7.203576 14.605102 13 C 3.609055 2.433165 1.453565 4.889103 12.317385 14 C 4.483903 2.892176 2.443017 3.775251 11.368148 15 C 4.971071 3.803233 3.318034 3.608701 10.979053 16 C 5.595698 4.301698 4.237485 4.032457 11.141389 17 C 6.188665 5.257687 5.168516 4.840290 11.398748 18 C 6.461127 5.924836 5.537828 5.119945 11.272436 19 C 5.709958 5.415852 4.763848 5.067927 11.465403 20 C 4.812829 4.326399 3.558917 4.528938 11.473750 21 C 5.797497 4.356952 3.771495 2.408887 9.944689 22 C 7.093208 5.403193 5.045436 1.298976 8.870313 23 C 9.187373 7.245968 7.168668 2.302879 7.767257 24 C 9.312577 7.570015 7.251465 1.377567 6.860779 25 C 10.644330 8.983054 8.578329 2.458342 5.386331 26 C 11.819910 10.043770 9.750480 3.742929 4.826512 27 C 13.055267 11.343748 10.981956 4.878183 3.505835 28 C 13.237166 11.694028 11.181556 5.072068 2.591268 29 C 12.207181 10.805680 10.183608 4.219299 3.506762 30 C 10.879728 9.433895 8.845305 2.835123 4.828024 31 C 14.596663 13.098706 12.549406 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592946 16.201314 33 H 2.148521 3.227035 2.129287 7.348254 14.523170 34 H 5.900852 4.283880 4.497026 4.116759 11.224254 35 H 7.498389 7.007396 6.620389 5.564446 11.036598 36 H 6.053451 4.900907 4.048600 2.563366 9.699522 37 H 10.039791 8.015504 8.055072 3.345831 7.735469 38 H 11.858807 9.958856 9.807654 4.102789 5.627077 39 H 13.963049 12.181269 11.888666 5.843227 3.487547 40 H 12.527339 11.279536 10.552019 4.848000 3.489235 41 H 10.105100 8.806826 8.111059 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952992 12.119034 43 H 4.151259 2.777279 2.083056 5.069448 12.363609 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072340 3.612256 1.516181 0.000000 15 C 4.728985 4.147445 2.693470 1.564603 0.000000 16 C 5.128723 5.061694 3.899321 2.590034 1.480201 17 C 5.859820 5.751922 4.987313 3.820589 2.451458 18 C 6.429657 5.890139 5.302978 4.367072 2.817369 19 C 5.896755 4.974735 4.499925 3.878085 2.432920 20 C 4.954891 3.927211 3.173986 2.670632 1.470328 21 C 5.504803 4.803840 2.594548 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687742 23 C 8.502064 8.398436 6.064364 4.790261 4.901974 24 C 8.810225 8.384717 6.022281 4.833920 4.744006 25 C 10.213153 9.657217 7.297456 6.185317 5.977513 26 C 11.293661 10.883724 8.494762 7.339728 7.187804 27 C 12.586669 12.074052 9.691800 8.585293 8.361809 28 C 12.905837 12.177929 9.853830 8.844151 8.514019 29 C 11.980773 11.102962 8.849894 7.920185 7.527304 30 C 10.616609 9.799972 7.524124 6.552370 6.201290 31 C 14.302702 13.513417 11.209885 10.236608 9.869982 32 H 1.080558 3.136397 4.464448 4.893997 5.510606 33 H 3.150224 1.079875 2.880670 4.053927 4.431097 34 H 5.197110 5.480923 4.174464 2.767139 2.219658 35 H 7.490116 6.939123 6.342648 5.371270 3.809838 36 H 5.979197 4.909072 2.751992 2.176829 2.208760 37 H 9.266453 9.315653 7.002675 5.729709 5.880965 38 H 11.218087 11.004231 8.614081 7.404875 7.356902 39 H 13.434295 13.015116 10.615778 9.482710 9.295045 40 H 12.411964 11.377156 9.218713 8.392538 7.928382 41 H 9.945466 8.984400 6.793472 5.917834 5.503867 42 H 4.148003 2.668053 1.085291 2.174098 2.902366 43 H 3.892271 3.181472 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373878 1.347054 0.000000 20 C 2.437580 2.725644 2.347880 1.331656 0.000000 21 C 2.639684 3.739518 4.074944 3.652119 2.647954 22 C 3.120767 4.175550 4.701424 4.624036 3.882094 23 C 4.785554 5.663638 6.406484 6.685819 6.159119 24 C 4.868180 5.629304 6.071536 6.229805 5.779769 25 C 6.116063 6.703857 6.959584 7.137239 6.835649 26 C 7.166955 7.728153 8.093940 8.394778 8.127386 27 C 8.372660 8.832807 9.065697 9.361715 9.184389 28 C 8.669453 9.043920 9.054492 9.244671 9.139909 29 C 7.830773 8.192861 8.061813 8.124723 8.018826 30 C 6.527844 6.990450 6.956079 6.995207 6.788717 31 C 10.029778 10.332883 10.260061 10.452329 10.416209 32 H 5.678968 6.343347 7.039221 6.656077 5.813225 33 H 5.513165 6.108097 5.996177 4.905773 3.913857 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478789 4.393329 4.393468 3.716288 2.719977 37 H 5.619797 6.447337 7.277629 7.658493 7.171670 38 H 7.203245 7.826023 8.373868 8.754037 8.435864 39 H 9.221544 9.674674 9.978396 10.340792 10.172247 40 H 8.333605 8.617174 8.309216 8.278369 8.238832 41 H 5.998286 6.449382 6.271883 6.162887 5.940922 42 H 4.301862 5.233565 5.253076 4.242997 2.943951 43 H 4.682499 5.873571 6.284445 5.530139 4.202747 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703384 4.228931 32 H 6.336531 7.344899 9.049780 9.480734 10.914475 33 H 5.013457 6.460469 8.788296 8.611398 9.788179 34 H 2.957260 3.082349 4.330637 4.711510 6.048866 35 H 4.911965 5.352017 6.820721 6.401376 7.109097 36 H 1.084771 2.124514 4.474398 3.905401 4.936005 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038078 2.672947 2.143075 42 H 2.760565 4.149338 6.477275 6.206921 7.349709 43 H 3.055410 4.069640 6.033454 6.079954 7.350409 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928502 13.250635 13.647949 12.780755 11.405856 33 H 11.075536 12.195832 12.177286 11.026017 9.778391 34 H 6.957587 8.235244 8.702342 8.003052 6.681378 35 H 8.179993 9.038596 8.959047 7.997426 7.017650 36 H 6.266673 7.325058 7.300051 6.200674 4.911991 37 H 2.912611 4.248314 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382172 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629494 9.736891 9.744156 8.637501 7.372437 43 H 8.475193 9.679285 9.902792 8.966639 7.654552 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464198 4.165480 0.000000 34 H 10.093442 5.613438 6.080079 0.000000 35 H 10.079150 8.068039 6.990090 4.187498 0.000000 36 H 8.614018 6.907117 4.888414 3.966269 5.163318 37 H 6.629584 9.734660 9.760880 5.038956 7.636595 38 H 4.579475 11.774142 11.296472 6.834213 8.512094 39 H 2.673054 14.055452 13.177905 9.004555 9.927075 40 H 2.673625 13.260583 11.199737 8.624866 8.188785 41 H 4.594425 10.786810 8.888485 6.298069 6.382658 42 H 11.046228 5.198020 2.576386 4.787133 6.238440 43 H 11.257236 4.795943 3.547661 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545229 0.000000 38 H 6.630403 2.244216 0.000000 39 H 8.328803 4.695335 2.451467 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093075 4.788842 4.289260 4.949275 2.476240 42 H 2.497863 7.479704 8.880010 10.713749 8.884004 43 H 3.190416 6.906026 8.539477 10.563557 9.380951 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999214 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637306 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136916567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000045 0.000029 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. B after Tr= -0.000063 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2640 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2826 104. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001007 0.000000158 -0.000000453 2 9 0.000000633 0.000002005 -0.000000453 3 9 0.000001250 -0.000000343 0.000000602 4 8 -0.000000627 0.000000003 -0.000000038 5 1 -0.000000446 -0.000000080 -0.000000300 6 7 0.000000769 -0.000000452 0.000000464 7 7 -0.000000019 -0.000000282 0.000000074 8 7 0.000000371 -0.000000648 0.000000354 9 7 -0.000000489 -0.000000118 -0.000000224 10 7 -0.000000464 -0.000000298 -0.000000061 11 6 0.000000227 -0.000000164 0.000000111 12 6 0.000000817 -0.000000593 0.000000585 13 6 0.000000216 -0.000000783 0.000000376 14 6 -0.000000027 -0.000000458 0.000000063 15 6 0.000000574 0.000000499 0.000000058 16 6 0.000000340 0.000000767 -0.000000185 17 6 0.000000627 0.000001525 -0.000000155 18 6 0.000001312 0.000001178 0.000000026 19 6 0.000001559 0.000000624 0.000000386 20 6 0.000001324 0.000000372 0.000000397 21 6 0.000000186 -0.000000269 0.000000249 22 6 -0.000000360 -0.000000077 -0.000000092 23 6 -0.000001167 0.000000036 -0.000000383 24 6 -0.000000723 -0.000000078 -0.000000314 25 6 -0.000000695 -0.000000150 -0.000000215 26 6 -0.000001325 0.000000065 -0.000000366 27 6 -0.000001058 -0.000000055 -0.000000538 28 6 -0.000000535 -0.000000188 -0.000000197 29 6 -0.000000126 -0.000000443 0.000000006 30 6 -0.000000031 -0.000000137 0.000000181 31 6 -0.000000545 -0.000000271 -0.000000150 32 1 0.000000043 0.000000102 -0.000000026 33 1 0.000001258 -0.000000884 0.000000725 34 1 -0.000000158 0.000000967 -0.000000412 35 1 0.000001591 0.000001655 0.000000108 36 1 0.000000443 -0.000000688 0.000000347 37 1 -0.000001597 0.000000275 -0.000000714 38 1 -0.000001584 0.000000211 -0.000000668 39 1 -0.000001484 0.000000088 -0.000000599 40 1 0.000000327 -0.000000488 0.000000290 41 1 0.000000208 -0.000000410 0.000000249 42 1 0.000000618 -0.000001033 0.000000558 43 1 -0.000000227 -0.000001143 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000044 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= -3.09D-11 DEPred=-6.21D-12 R= 4.98D+00 Trust test= 4.98D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00230 0.00275 0.00394 0.00634 0.00908 Eigenvalues --- 0.01235 0.01423 0.01569 0.01672 0.01829 Eigenvalues --- 0.01889 0.01981 0.02005 0.02052 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02449 Eigenvalues --- 0.02488 0.02560 0.02598 0.02644 0.02841 Eigenvalues --- 0.03146 0.03836 0.04671 0.05359 0.05686 Eigenvalues --- 0.05754 0.05954 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08524 0.09237 0.10328 0.12500 Eigenvalues --- 0.13135 0.14634 0.15584 0.15827 0.15897 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16512 0.17519 0.19467 0.20474 0.21267 Eigenvalues --- 0.22018 0.22569 0.22885 0.22958 0.23980 Eigenvalues --- 0.24102 0.24315 0.24403 0.24717 0.24996 Eigenvalues --- 0.25415 0.25855 0.26232 0.27354 0.28806 Eigenvalues --- 0.29288 0.29860 0.30905 0.31909 0.32505 Eigenvalues --- 0.33200 0.34310 0.34420 0.34974 0.35152 Eigenvalues --- 0.35293 0.35364 0.35391 0.35448 0.35475 Eigenvalues --- 0.35536 0.35638 0.35774 0.35814 0.35990 Eigenvalues --- 0.36027 0.36262 0.36963 0.40887 0.42615 Eigenvalues --- 0.42767 0.43802 0.45114 0.46098 0.46708 Eigenvalues --- 0.46959 0.47886 0.48451 0.49563 0.50186 Eigenvalues --- 0.51618 0.51719 0.51828 0.53050 0.53984 Eigenvalues --- 0.54693 0.56761 0.57495 0.59202 0.60840 Eigenvalues --- 0.65062 0.68275 1.33012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.81245227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.29879744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12658 -0.00000 0.00000 -0.00001 -0.00001 3.12657 D3 -0.00855 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13886 0.00000 0.00000 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D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24967 D24 0.09447 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 -0.00000 0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00001 0.00001 -3.12648 D28 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14689 -0.00000 0.00000 -0.00001 -0.00001 1.14688 D31 -1.35765 -0.00000 0.00000 -0.00001 -0.00001 -1.35765 D32 -2.66591 -0.00000 0.00000 -0.00001 -0.00001 -2.66592 D33 -3.02295 0.00000 0.00000 -0.00001 -0.00001 -3.02296 D34 0.75570 -0.00000 0.00000 -0.00001 -0.00001 0.75569 D35 -0.55257 0.00000 0.00000 -0.00001 -0.00001 -0.55257 D36 -0.92706 -0.00000 0.00000 -0.00001 -0.00001 -0.92706 D37 2.85159 -0.00000 0.00000 -0.00001 -0.00001 2.85158 D38 1.54333 -0.00000 0.00000 -0.00001 -0.00001 1.54332 D39 -0.04050 -0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45188 -0.00000 0.00000 0.00001 0.00001 2.45189 D42 -0.07203 -0.00000 0.00000 0.00001 0.00001 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26755 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00000 -0.00000 -0.81888 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04938 D54 3.05221 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50200 0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D58 -2.06716 -0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75476 -0.00000 0.00000 -0.00001 -0.00001 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10108 0.00000 0.00000 0.00004 0.00004 -0.10104 D76 3.01423 0.00000 0.00000 0.00003 0.00003 3.01426 D77 1.23573 0.00000 0.00000 0.00004 0.00004 1.23577 D78 -1.93215 0.00000 0.00000 0.00003 0.00003 -1.93212 D79 -2.69645 0.00000 0.00000 0.00004 0.00004 -2.69641 D80 0.41886 0.00000 0.00000 0.00003 0.00003 0.41889 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13145 -0.00000 0.00000 -0.00004 -0.00004 -3.13149 D86 0.01017 -0.00000 0.00000 -0.00004 -0.00004 0.01012 D87 0.01011 -0.00000 0.00000 -0.00005 -0.00005 0.01006 D88 -3.13146 -0.00000 0.00000 -0.00005 -0.00005 -3.13151 D89 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.289608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714835 5.283724 7.309064 2 9 0 -1.130376 7.886322 3.768944 3 9 0 3.826266 9.716509 3.933260 4 8 0 3.137645 5.680849 4.877201 5 1 0 3.380819 5.430046 3.960009 6 7 0 5.335947 7.391609 0.973719 7 7 0 4.510251 5.992798 2.527542 8 7 0 5.002901 7.110386 3.114380 9 7 0 2.012581 7.549080 8.470226 10 7 0 -0.431833 9.366594 15.445780 11 6 0 4.730235 6.212084 1.245466 12 6 0 5.485295 7.930075 2.170491 13 6 0 4.930813 7.266217 4.557769 14 6 0 3.525325 6.992673 5.056350 15 6 0 2.377726 8.046683 4.914710 16 6 0 1.040002 7.523729 4.556924 17 6 0 0.084628 8.353363 4.103971 18 6 0 0.277547 9.784796 4.203528 19 6 0 1.553428 10.216491 4.185631 20 6 0 2.587025 9.398807 4.376363 21 6 0 3.030354 7.621053 6.288094 22 6 0 2.280749 6.932595 7.358754 23 6 0 1.075185 5.487422 8.887488 24 6 0 1.326184 6.745620 9.353969 25 6 0 0.940862 7.293134 10.667806 26 6 0 0.253397 6.519215 11.609362 27 6 0 -0.101819 7.047226 12.837619 28 6 0 0.228704 8.370371 13.146671 29 6 0 0.915465 9.153483 12.215184 30 6 0 1.265632 8.614960 10.988935 31 6 0 -0.136883 8.921819 14.418767 32 1 0 4.443820 5.496623 0.488043 33 1 0 5.924460 8.890468 2.396116 34 1 0 0.834944 6.468746 4.676346 35 1 0 -0.580569 10.403752 4.459116 36 1 0 3.635179 8.426707 6.690383 37 1 0 0.561159 4.674032 9.376901 38 1 0 -0.009893 5.491672 11.387339 39 1 0 -0.634181 6.439745 13.560151 40 1 0 1.171420 10.179010 12.455075 41 1 0 1.797453 9.215143 10.261720 42 1 0 5.269824 8.266249 4.808495 43 1 0 5.592495 6.534116 5.027340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234614 0.000000 3 F 5.958504 5.286292 0.000000 4 O 2.845357 4.930349 4.201401 0.000000 5 H 3.743405 5.140104 4.309629 0.981466 0.000000 6 N 7.595540 7.061965 4.055019 4.795456 4.072859 7 N 5.583913 6.078090 4.038552 2.739024 1.908996 8 N 5.634132 6.216721 2.974376 2.937736 2.483904 9 N 2.562965 5.665154 5.345209 4.203081 5.167634 10 N 9.353297 11.791000 12.279738 11.748224 12.726180 11 C 6.835328 6.596800 4.508037 4.001006 3.130695 12 C 6.901048 6.806178 3.008501 4.230455 3.725766 13 C 4.673586 6.143678 2.759342 2.414721 2.476150 14 C 3.357543 4.912390 2.961618 1.379591 1.914327 15 C 3.715682 3.693951 2.418642 2.485166 2.960479 16 C 3.612104 2.337290 3.600070 2.810496 3.196754 17 C 4.727883 1.344100 3.985871 4.130512 4.408104 18 C 5.654183 2.403188 3.559651 5.047412 5.352891 19 C 5.840725 3.578564 2.340826 4.853870 5.128383 20 C 5.127900 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676837 2.908478 3.875471 23 C 1.715246 6.067842 7.070926 4.513708 5.440523 24 C 2.543585 6.207124 6.667884 4.945360 5.920056 25 C 3.989726 7.227461 7.717021 6.399721 7.376925 26 C 4.706889 8.078116 9.050448 7.371820 8.335445 27 C 6.080715 9.165308 10.091706 8.702262 9.672435 28 C 6.768577 9.488054 9.982058 9.169493 10.147714 29 C 6.299528 8.782377 8.796592 8.416845 9.385621 30 C 4.984011 7.641991 7.586356 7.033259 8.001468 31 C 8.198321 10.746069 11.237612 10.595655 11.573777 32 H 7.349762 6.895407 5.482548 4.583092 3.631659 33 H 7.407199 7.256974 2.729024 4.921765 4.570600 34 H 3.018226 2.587543 4.477516 2.442039 2.841393 35 H 6.293312 2.667598 4.490994 6.025423 6.378045 36 H 3.734813 5.615811 3.049891 3.327898 4.061972 37 H 2.445127 6.680515 8.106832 5.281976 6.153435 38 H 4.432861 8.064104 9.387687 7.233580 8.164922 39 H 6.777193 9.909920 11.104494 9.497169 10.454780 40 H 7.123241 9.273811 8.937754 9.029046 9.979993 41 H 4.917424 7.245280 6.664597 6.578784 7.519678 42 H 5.271265 6.495195 2.225568 3.351895 3.511739 43 H 4.669689 6.972016 3.800553 2.603247 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149760 0.000000 10 N 15.703771 14.236838 13.663464 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605112 13 C 3.609055 2.433165 1.453565 4.889111 12.317400 14 C 4.483902 2.892179 2.443018 3.775252 11.368151 15 C 4.971076 3.803245 3.318039 3.608689 10.979036 16 C 5.595708 4.301717 4.237494 4.032430 11.141348 17 C 6.188684 5.257712 5.168530 4.840254 11.398684 18 C 6.461147 5.924859 5.537841 5.119910 11.272371 19 C 5.709972 5.415870 4.763857 5.067904 11.465363 20 C 4.812837 4.326412 3.558923 4.528928 11.473733 21 C 5.797498 4.356955 3.771496 2.408888 9.944691 22 C 7.093208 5.403194 5.045437 1.298976 8.870313 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983057 8.578333 2.458343 5.386331 26 C 11.819910 10.043772 9.750486 3.742930 4.826512 27 C 13.055268 11.343751 10.981964 4.878183 3.505836 28 C 13.237170 11.694033 11.181565 5.072068 2.591268 29 C 12.207187 10.805685 10.183615 4.219299 3.506762 30 C 10.879734 9.433899 8.845312 2.835124 4.828024 31 C 14.596668 13.098711 12.549416 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348260 14.523184 34 H 5.900860 4.283896 4.497033 4.116732 11.224213 35 H 7.498411 7.007421 6.620402 5.564404 11.036513 36 H 6.053453 4.900909 4.048600 2.563375 9.699533 37 H 10.039786 8.015497 8.055064 3.345832 7.735468 38 H 11.858805 9.958857 9.807660 4.102789 5.627077 39 H 13.963049 12.181272 11.888674 5.843227 3.487548 40 H 12.527348 11.279543 10.552028 4.848000 3.489234 41 H 10.105107 8.806832 8.111065 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953002 12.119054 43 H 4.151259 2.777277 2.083056 5.069458 12.363631 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728996 4.147447 2.693471 1.564603 0.000000 16 C 5.128741 5.061700 3.899323 2.590035 1.480202 17 C 5.859846 5.751932 4.987317 3.820590 2.451459 18 C 6.429684 5.890150 5.302981 4.367072 2.817369 19 C 5.896775 4.974743 4.499926 3.878084 2.432918 20 C 4.954904 3.927215 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064358 4.790259 4.901979 24 C 8.810224 8.384718 6.022284 4.833920 4.743999 25 C 10.213154 9.657222 7.297464 6.185318 5.977502 26 C 11.293660 10.883729 8.494774 7.339730 7.187788 27 C 12.586669 12.074058 9.691814 8.585295 8.361791 28 C 12.905839 12.177937 9.853843 8.844154 8.514004 29 C 11.980778 11.102970 8.849904 7.920188 7.527293 30 C 10.616613 9.799978 7.524131 6.552373 6.201282 31 C 14.302705 13.513427 11.209899 10.236612 9.869966 32 H 1.080558 3.136397 4.464448 4.893999 5.510620 33 H 3.150224 1.079874 2.880672 4.053926 4.431096 34 H 5.197125 5.480926 4.174465 2.767139 2.219658 35 H 7.490145 6.939135 6.342649 5.371268 3.809837 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266447 9.315647 7.002666 5.729707 5.880973 38 H 11.218084 11.004235 8.614093 7.404876 7.356884 39 H 13.434294 13.015122 10.615794 9.482713 9.295024 40 H 12.411971 11.377166 9.218722 8.392541 7.928374 41 H 9.945472 8.984407 6.793475 5.917837 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120760 4.175541 4.701416 4.624032 3.882095 23 C 4.785559 5.663643 6.406491 6.685826 6.159127 24 C 4.868162 5.629278 6.071513 6.229792 5.779765 25 C 6.116035 6.703816 6.959544 7.137215 6.835640 26 C 7.166915 7.728096 8.093885 8.394743 8.127370 27 C 8.372618 8.832743 9.065635 9.361676 9.184371 28 C 8.669416 9.043863 9.054435 9.244636 9.139894 29 C 7.830745 8.192818 8.061770 8.124698 8.018817 30 C 6.527822 6.990416 6.956045 6.995189 6.788711 31 C 10.029739 10.332822 10.259999 10.452291 10.416193 32 H 5.678990 6.343380 7.039253 6.656101 5.813240 33 H 5.513166 6.108101 5.996181 4.905774 3.913855 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393327 4.393466 3.716288 2.719981 37 H 5.619809 6.447352 7.277646 7.658507 7.171682 38 H 7.203201 7.825960 8.373809 8.753998 8.435845 39 H 9.221497 9.674603 9.978326 10.340747 10.172225 40 H 8.333582 8.617136 8.309178 8.278348 8.238826 41 H 5.998276 6.449364 6.271866 6.162881 5.940924 42 H 4.301862 5.233565 5.253075 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795063 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127836 3.772776 2.484192 1.398508 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049777 9.480733 10.914474 33 H 5.013457 6.460469 8.788293 8.611401 9.788186 34 H 2.957257 3.082341 4.330639 4.711490 6.048837 35 H 4.911959 5.352007 6.820726 6.401346 7.109046 36 H 1.084771 2.124516 4.474397 3.905406 4.936013 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307112 4.853123 2.725191 2.737166 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455432 3.724354 4.038079 2.672948 2.143076 42 H 2.760564 4.149339 6.477272 6.206927 7.349720 43 H 3.055405 4.069636 6.033441 6.079956 7.350419 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928498 13.250631 13.647948 12.780757 11.405859 33 H 11.075544 12.195842 12.177297 11.026029 9.778400 34 H 6.957546 8.235201 8.702305 8.003023 6.681355 35 H 8.179923 9.038517 8.958972 7.997368 7.017604 36 H 6.266683 7.325068 7.300062 6.200683 4.911999 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629510 9.736909 9.744173 8.637515 7.372448 43 H 8.475211 9.679306 9.902809 8.966650 7.654559 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093403 5.613456 6.080079 0.000000 35 H 10.079069 8.068075 6.990093 4.187498 0.000000 36 H 8.614029 6.907121 4.888416 3.966267 5.163312 37 H 6.629583 9.734655 9.760875 5.038966 7.636613 38 H 4.579475 11.774134 11.296479 6.834168 8.512020 39 H 2.673054 14.055446 13.177916 9.004507 9.926987 40 H 2.673625 13.260589 11.199749 8.624842 8.188733 41 H 4.594424 10.786816 8.888494 6.298057 6.382632 42 H 11.046247 5.198020 2.576387 4.787133 6.238436 43 H 11.257255 4.795942 3.547665 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630413 2.244214 0.000000 39 H 8.328814 4.695333 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880026 10.713769 8.884017 43 H 3.190408 6.906008 8.539499 10.563582 9.380960 41 42 43 41 H 0.000000 42 H 6.534173 0.000000 43 H 6.999213 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138346930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000041 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1153 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001112 0.000000045 -0.000000455 2 9 0.000000575 0.000001950 -0.000000439 3 9 0.000001559 -0.000000104 0.000000555 4 8 -0.000000402 -0.000000140 -0.000000361 5 1 -0.000000574 0.000000008 -0.000000049 6 7 0.000000879 -0.000000270 0.000000358 7 7 -0.000000080 -0.000000270 0.000000075 8 7 0.000000375 -0.000000597 0.000000287 9 7 -0.000000197 -0.000000193 0.000000112 10 7 -0.000000463 -0.000000344 -0.000000130 11 6 0.000000191 -0.000000235 0.000000265 12 6 0.000000822 -0.000000726 0.000000560 13 6 0.000000156 -0.000000807 0.000000302 14 6 -0.000000147 -0.000000225 0.000000196 15 6 0.000000473 0.000000049 0.000000041 16 6 0.000000277 0.000001023 -0.000000155 17 6 0.000000875 0.000001216 -0.000000150 18 6 0.000001444 0.000001416 0.000000149 19 6 0.000001492 0.000000863 0.000000363 20 6 0.000000945 0.000000079 0.000000374 21 6 0.000000149 -0.000000265 0.000000089 22 6 -0.000000421 -0.000000202 -0.000000088 23 6 -0.000001117 0.000000237 -0.000000622 24 6 -0.000000805 0.000000021 -0.000000250 25 6 -0.000000627 -0.000000045 -0.000000242 26 6 -0.000001134 0.000000079 -0.000000648 27 6 -0.000001111 0.000000107 -0.000000238 28 6 -0.000000633 -0.000000241 -0.000000054 29 6 -0.000000134 -0.000000259 0.000000200 30 6 -0.000000148 -0.000000540 -0.000000060 31 6 -0.000000506 -0.000000244 -0.000000137 32 1 0.000000024 0.000000067 -0.000000027 33 1 0.000001222 -0.000000897 0.000000818 34 1 -0.000000155 0.000000975 -0.000000403 35 1 0.000001617 0.000001588 0.000000029 36 1 0.000000411 -0.000000570 0.000000402 37 1 -0.000001650 0.000000285 -0.000000730 38 1 -0.000001572 0.000000172 -0.000000685 39 1 -0.000001453 0.000000112 -0.000000609 40 1 0.000000295 -0.000000523 0.000000285 41 1 0.000000200 -0.000000389 0.000000167 42 1 0.000000594 -0.000000971 0.000000584 43 1 -0.000000134 -0.000001233 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000046 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 125 192 DE= 8.64D-12 DEPred=-2.29D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00239 0.00287 0.00391 0.00637 0.00906 Eigenvalues --- 0.01235 0.01423 0.01569 0.01673 0.01829 Eigenvalues --- 0.01887 0.01979 0.02005 0.02052 0.02121 Eigenvalues --- 0.02133 0.02150 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02363 0.02450 Eigenvalues --- 0.02489 0.02560 0.02597 0.02638 0.02837 Eigenvalues --- 0.03104 0.03836 0.04658 0.05361 0.05686 Eigenvalues --- 0.05751 0.05955 0.06644 0.06823 0.07601 Eigenvalues --- 0.08081 0.08521 0.09236 0.10317 0.12492 Eigenvalues --- 0.13133 0.14585 0.15579 0.15825 0.15894 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16097 Eigenvalues --- 0.16498 0.17518 0.19447 0.20471 0.21266 Eigenvalues --- 0.22017 0.22561 0.22884 0.22958 0.23980 Eigenvalues --- 0.24103 0.24313 0.24396 0.24716 0.24996 Eigenvalues --- 0.25417 0.25855 0.26234 0.27354 0.28781 Eigenvalues --- 0.29263 0.29858 0.30899 0.31909 0.32487 Eigenvalues --- 0.33198 0.34303 0.34417 0.34975 0.35154 Eigenvalues --- 0.35288 0.35343 0.35391 0.35440 0.35475 Eigenvalues --- 0.35536 0.35637 0.35773 0.35809 0.35991 Eigenvalues --- 0.36028 0.36260 0.36963 0.40869 0.42608 Eigenvalues --- 0.42767 0.43787 0.45062 0.46094 0.46669 Eigenvalues --- 0.46949 0.47884 0.48451 0.49563 0.50112 Eigenvalues --- 0.51621 0.51665 0.51831 0.53041 0.53982 Eigenvalues --- 0.54702 0.56730 0.57477 0.59161 0.60839 Eigenvalues --- 0.65053 0.68275 1.33002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.02226204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.38583216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 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D41 2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81888 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 -0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 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0.00000 -0.00001 -0.00001 1.23576 D78 -1.93212 -0.00000 0.00000 -0.00001 -0.00001 -1.93213 D79 -2.69641 0.00000 0.00000 -0.00001 -0.00001 -2.69642 D80 0.41889 -0.00000 0.00000 -0.00001 -0.00001 0.41888 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13149 0.00000 0.00000 0.00002 0.00002 -3.13147 D86 0.01012 0.00000 0.00000 0.00002 0.00002 0.01014 D87 0.01006 0.00000 0.00000 0.00002 0.00002 0.01008 D88 -3.13151 0.00000 0.00000 0.00002 0.00002 -3.13149 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.274471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714807 5.283732 7.309055 2 9 0 -1.130373 7.886320 3.768917 3 9 0 3.826267 9.716510 3.933265 4 8 0 3.137641 5.680849 4.877202 5 1 0 3.380816 5.430047 3.960011 6 7 0 5.335963 7.391608 0.973728 7 7 0 4.510253 5.992799 2.527548 8 7 0 5.002904 7.110386 3.114388 9 7 0 2.012574 7.549081 8.470226 10 7 0 -0.431801 9.366585 15.445796 11 6 0 4.730246 6.212085 1.245472 12 6 0 5.485305 7.930073 2.170502 13 6 0 4.930810 7.266217 4.557777 14 6 0 3.525320 6.992673 5.056352 15 6 0 2.377722 8.046683 4.914704 16 6 0 1.040000 7.523729 4.556911 17 6 0 0.084628 8.353362 4.103952 18 6 0 0.277547 9.784795 4.203509 19 6 0 1.553428 10.216491 4.185620 20 6 0 2.587023 9.398807 4.376358 21 6 0 3.030343 7.621055 6.288092 22 6 0 2.280735 6.932599 7.358751 23 6 0 1.075161 5.487430 8.887481 24 6 0 1.326171 6.745623 9.353967 25 6 0 0.940858 7.293135 10.667807 26 6 0 0.253411 6.519210 11.609371 27 6 0 -0.101796 7.047219 12.837632 28 6 0 0.228718 8.370367 13.146680 29 6 0 0.915460 9.153485 12.215184 30 6 0 1.265619 8.614964 10.988931 31 6 0 -0.136859 8.921813 14.418779 32 1 0 4.443833 5.496624 0.488049 33 1 0 5.924473 8.890465 2.396130 34 1 0 0.834941 6.468746 4.676332 35 1 0 -0.580572 10.403751 4.459089 36 1 0 3.635165 8.426710 6.690384 37 1 0 0.561128 4.674042 9.376891 38 1 0 -0.009870 5.491664 11.387353 39 1 0 -0.634142 6.439733 13.560171 40 1 0 1.171408 10.179015 12.455071 41 1 0 1.797426 9.215152 10.261709 42 1 0 5.269819 8.266249 4.808504 43 1 0 5.592490 6.534116 5.027350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234605 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845359 4.930349 4.201403 0.000000 5 H 3.743406 5.140099 4.309630 0.981466 0.000000 6 N 7.595543 7.061962 4.055023 4.795458 4.072862 7 N 5.583915 6.078082 4.038552 2.739024 1.908997 8 N 5.634135 6.216717 2.974377 2.937736 2.483905 9 N 2.562965 5.665170 5.345208 4.203081 5.167633 10 N 9.353297 11.791043 12.279738 11.748223 12.726180 11 C 6.835330 6.596793 4.508038 4.001007 3.130697 12 C 6.901051 6.806177 3.008505 4.230457 3.725768 13 C 4.673590 6.143676 2.759342 2.414721 2.476151 14 C 3.357545 4.912389 2.961618 1.379591 1.914327 15 C 3.715679 3.693951 2.418642 2.485166 2.960477 16 C 3.612097 2.337290 3.600071 2.810496 3.196751 17 C 4.727874 1.344100 3.985871 4.130512 4.408100 18 C 5.654175 2.403188 3.559650 5.047412 5.352887 19 C 5.840719 3.578564 2.340826 4.853871 5.128382 20 C 5.127895 4.059018 1.353881 3.791732 4.068723 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043029 4.676835 2.908479 3.875471 23 C 1.715246 6.067846 7.070924 4.513709 5.440524 24 C 2.543586 6.207140 6.667882 4.945360 5.920056 25 C 3.989726 7.227486 7.717020 6.399721 7.376925 26 C 4.706889 8.078154 9.050449 7.371820 8.335446 27 C 6.080715 9.165352 10.091707 8.702262 9.672435 28 C 6.768577 9.488091 9.982058 9.169493 10.147714 29 C 6.299528 8.782402 8.796589 8.416845 9.385620 30 C 4.984011 7.642009 7.586353 7.033259 8.001467 31 C 8.198322 10.746110 11.237612 10.595654 11.573777 32 H 7.349764 6.895398 5.482549 4.583093 3.631661 33 H 7.407202 7.256975 2.729029 4.921766 4.570602 34 H 3.018220 2.587543 4.477517 2.442039 2.841389 35 H 6.293303 2.667598 4.490994 6.025424 6.378041 36 H 3.734814 5.615812 3.049887 3.327898 4.061972 37 H 2.445127 6.680515 8.106830 5.281977 6.153436 38 H 4.432862 8.064148 9.387689 7.233580 8.164923 39 H 6.777194 9.909971 11.104496 9.497168 10.454780 40 H 7.123241 9.273830 8.937749 9.029046 9.979992 41 H 4.917423 7.245285 6.664590 6.578783 7.519677 42 H 5.271269 6.495194 2.225566 3.351894 3.511740 43 H 4.669697 6.972015 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631428 6.149758 0.000000 10 N 15.703769 14.236835 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605107 13 C 3.609055 2.433165 1.453565 4.889107 12.317390 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971076 3.803241 3.318037 3.608694 10.979046 16 C 5.595708 4.301711 4.237492 4.032440 11.141371 17 C 6.188682 5.257705 5.168526 4.840267 11.398717 18 C 6.461145 5.924853 5.537838 5.119923 11.272405 19 C 5.709972 5.415865 4.763856 5.067913 11.465385 20 C 4.812838 4.326408 3.558922 4.528932 11.473744 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045436 1.298976 8.870312 23 C 9.187372 7.245965 7.168665 2.302879 7.767256 24 C 9.312578 7.570015 7.251466 1.377567 6.860779 25 C 10.644332 8.983055 8.578331 2.458342 5.386331 26 C 11.819911 10.043771 9.750482 3.742930 4.826512 27 C 13.055269 11.343749 10.981959 4.878183 3.505835 28 C 13.237170 11.694030 11.181560 5.072068 2.591268 29 C 12.207186 10.805683 10.183612 4.219299 3.506762 30 C 10.879733 9.433897 8.845309 2.835123 4.828024 31 C 14.596667 13.098708 12.549410 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348258 14.523178 34 H 5.900859 4.283891 4.497031 4.116743 11.224236 35 H 7.498408 7.007414 6.620399 5.564420 11.036557 36 H 6.053453 4.900908 4.048600 2.563371 9.699527 37 H 10.039789 8.015499 8.055066 3.345831 7.735468 38 H 11.858807 9.958856 9.807656 4.102789 5.627077 39 H 13.963050 12.181270 11.888669 5.843227 3.487547 40 H 12.527345 11.279540 10.552024 4.848000 3.489235 41 H 10.105105 8.806830 8.111062 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119042 43 H 4.151258 2.777278 2.083056 5.069453 12.363615 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128738 5.061700 3.899322 2.590034 1.480201 17 C 5.859841 5.751931 4.987315 3.820589 2.451459 18 C 6.429678 5.890149 5.302980 4.367072 2.817369 19 C 5.896771 4.974744 4.499926 3.878085 2.432919 20 C 4.954901 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064359 4.790260 4.901979 24 C 8.810225 8.384718 6.022281 4.833920 4.744003 25 C 10.213154 9.657220 7.297459 6.185317 5.977508 26 C 11.293661 10.883727 8.494766 7.339728 7.187798 27 C 12.586669 12.074055 9.691805 8.585294 8.361802 28 C 12.905839 12.177933 9.853835 8.844152 8.514013 29 C 11.980776 11.102967 8.849898 7.920187 7.527299 30 C 10.616612 9.799976 7.524127 6.552371 6.201286 31 C 14.302704 13.513422 11.209890 10.236610 9.869975 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197121 5.480926 4.174465 2.767138 2.219657 35 H 7.490139 6.939134 6.342648 5.371269 3.809837 36 H 5.979199 4.909073 2.751990 2.176829 2.208760 37 H 9.266450 9.315649 7.002667 5.729707 5.880972 38 H 11.218086 11.004233 8.614085 7.404875 7.356895 39 H 13.434295 13.015119 10.615784 9.482711 9.295037 40 H 12.411969 11.377162 9.218717 8.392540 7.928377 41 H 9.945470 8.984405 6.793474 5.917835 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074941 3.652117 2.647955 22 C 3.120763 4.175544 4.701419 4.624034 3.882095 23 C 4.785560 5.663645 6.406491 6.685825 6.159126 24 C 4.868171 5.629290 6.071523 6.229798 5.779768 25 C 6.116049 6.703835 6.959562 7.137227 6.835645 26 C 7.166936 7.728125 8.093913 8.394761 8.127380 27 C 8.372640 8.832777 9.065667 9.361697 9.184382 28 C 8.669435 9.043892 9.054463 9.244654 9.139904 29 C 7.830758 8.192837 8.061788 8.124709 8.018822 30 C 6.527831 6.990430 6.956058 6.995196 6.788714 31 C 10.029760 10.332853 10.260030 10.452311 10.416203 32 H 5.678985 6.343372 7.039247 6.656097 5.813237 33 H 5.513167 6.108102 5.996183 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393327 4.393466 3.716288 2.719980 37 H 5.619808 6.447351 7.277644 7.658505 7.171679 38 H 7.203226 7.825994 8.373841 8.754020 8.435856 39 H 9.221523 9.674642 9.978364 10.340773 10.172239 40 H 8.333591 8.617151 8.309193 8.278355 8.238828 41 H 5.998277 6.449367 6.271868 6.162879 5.940922 42 H 4.301861 5.233563 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344901 9.049779 9.480734 10.914475 33 H 5.013458 6.460470 8.788294 8.611400 9.788183 34 H 2.957258 3.082345 4.330642 4.711500 6.048852 35 H 4.911961 5.352011 6.820728 6.401359 7.109069 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206923 7.349713 43 H 3.055406 4.069637 6.033443 6.079953 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928501 13.250634 13.647950 12.780757 11.405859 33 H 11.075540 12.195837 12.177292 11.026024 9.778397 34 H 6.957568 8.235225 8.702325 8.003037 6.681365 35 H 8.179959 9.038558 8.959009 7.997393 7.017622 36 H 6.266678 7.325063 7.300056 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629501 9.736898 9.744163 8.637508 7.372442 43 H 8.475198 9.679291 9.902797 8.966642 7.654554 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093424 5.613452 6.080080 0.000000 35 H 10.079110 8.068067 6.990096 4.187498 0.000000 36 H 8.614023 6.907120 4.888416 3.966268 5.163314 37 H 6.629583 9.734658 9.760877 5.038967 7.636611 38 H 4.579475 11.774139 11.296476 6.834194 8.512060 39 H 2.673054 14.055450 13.177910 9.004535 9.927034 40 H 2.673625 13.260587 11.199744 8.624853 8.188753 41 H 4.594424 10.786814 8.888491 6.298060 6.382637 42 H 11.046235 5.198020 2.576386 4.787132 6.238436 43 H 11.257241 4.795942 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630407 2.244215 0.000000 39 H 8.328808 4.695335 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093079 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479698 8.880016 10.713757 8.884010 43 H 3.190409 6.906011 8.539484 10.563565 9.380954 41 42 43 41 H 0.000000 42 H 6.534170 0.000000 43 H 6.999213 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135252582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000025 0.000015 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1212 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1156 225. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001001 0.000000157 -0.000000420 2 9 0.000000626 0.000001997 -0.000000396 3 9 0.000001264 -0.000000287 0.000000593 4 8 -0.000000576 -0.000000093 -0.000000144 5 1 -0.000000506 -0.000000047 -0.000000214 6 7 0.000000702 -0.000000424 0.000000444 7 7 -0.000000006 -0.000000292 0.000000077 8 7 0.000000351 -0.000000629 0.000000384 9 7 -0.000000364 -0.000000140 -0.000000138 10 7 -0.000000554 -0.000000227 0.000000038 11 6 0.000000247 -0.000000131 0.000000084 12 6 0.000000859 -0.000000645 0.000000542 13 6 0.000000227 -0.000000818 0.000000373 14 6 0.000000072 -0.000000232 0.000000072 15 6 0.000000548 0.000000268 0.000000141 16 6 0.000000327 0.000000881 -0.000000222 17 6 0.000000641 0.000001431 -0.000000209 18 6 0.000001334 0.000001266 0.000000074 19 6 0.000001589 0.000000673 0.000000361 20 6 0.000001290 0.000000333 0.000000375 21 6 0.000000081 -0.000000283 0.000000133 22 6 -0.000000317 -0.000000119 -0.000000096 23 6 -0.000001212 0.000000084 -0.000000476 24 6 -0.000000688 -0.000000099 -0.000000263 25 6 -0.000000681 -0.000000117 -0.000000222 26 6 -0.000001211 0.000000022 -0.000000366 27 6 -0.000001126 0.000000110 -0.000000452 28 6 -0.000000604 -0.000000142 -0.000000095 29 6 -0.000000131 -0.000000452 0.000000169 30 6 -0.000000112 -0.000000199 0.000000116 31 6 -0.000000402 -0.000000428 -0.000000441 32 1 0.000000021 0.000000090 -0.000000009 33 1 0.000001240 -0.000000873 0.000000772 34 1 -0.000000171 0.000000919 -0.000000374 35 1 0.000001597 0.000001613 0.000000108 36 1 0.000000402 -0.000000626 0.000000346 37 1 -0.000001634 0.000000283 -0.000000722 38 1 -0.000001618 0.000000207 -0.000000698 39 1 -0.000001520 0.000000113 -0.000000653 40 1 0.000000346 -0.000000524 0.000000278 41 1 0.000000266 -0.000000422 0.000000237 42 1 0.000000610 -0.000001023 0.000000565 43 1 -0.000000204 -0.000001177 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000063 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= -2.64D-11 DEPred=-5.27D-12 R= 5.00D+00 Trust test= 5.00D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00239 0.00287 0.00391 0.00637 0.00906 Eigenvalues --- 0.01235 0.01423 0.01569 0.01673 0.01829 Eigenvalues --- 0.01887 0.01979 0.02005 0.02052 0.02121 Eigenvalues --- 0.02133 0.02150 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02363 0.02450 Eigenvalues --- 0.02489 0.02560 0.02597 0.02638 0.02837 Eigenvalues --- 0.03104 0.03836 0.04658 0.05361 0.05686 Eigenvalues --- 0.05751 0.05955 0.06644 0.06823 0.07601 Eigenvalues --- 0.08081 0.08521 0.09236 0.10317 0.12492 Eigenvalues --- 0.13133 0.14585 0.15579 0.15825 0.15894 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16097 Eigenvalues --- 0.16498 0.17518 0.19447 0.20471 0.21266 Eigenvalues --- 0.22017 0.22561 0.22884 0.22958 0.23980 Eigenvalues --- 0.24103 0.24313 0.24396 0.24716 0.24996 Eigenvalues --- 0.25417 0.25855 0.26234 0.27354 0.28781 Eigenvalues --- 0.29263 0.29858 0.30899 0.31909 0.32487 Eigenvalues --- 0.33198 0.34303 0.34417 0.34975 0.35154 Eigenvalues --- 0.35288 0.35343 0.35391 0.35440 0.35475 Eigenvalues --- 0.35536 0.35637 0.35773 0.35809 0.35991 Eigenvalues --- 0.36028 0.36260 0.36963 0.40869 0.42608 Eigenvalues --- 0.42767 0.43787 0.45062 0.46094 0.46669 Eigenvalues --- 0.46949 0.47884 0.48451 0.49563 0.50112 Eigenvalues --- 0.51621 0.51665 0.51831 0.53041 0.53982 Eigenvalues --- 0.54702 0.56730 0.57477 0.59161 0.60839 Eigenvalues --- 0.65053 0.68275 1.33002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.03157871D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.38583212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73867 0.00000 0.00000 0.00001 0.00001 1.73868 D7 2.95991 -0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13007 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87345 -0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 0.00000 0.00000 -0.00000 -0.00000 -3.02866 D22 1.18403 -0.00000 0.00000 -0.00000 -0.00000 1.18403 D23 2.24968 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0.00000 0.00000 0.00001 0.00001 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00001 -0.00001 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10105 0.00000 0.00000 0.00004 0.00004 -0.10101 D76 3.01425 0.00000 0.00000 0.00004 0.00004 3.01429 D77 1.23576 -0.00000 0.00000 0.00003 0.00003 1.23579 D78 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-3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.556116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714895 5.283705 7.309082 2 9 0 -1.130383 7.886321 3.769014 3 9 0 3.826261 9.716508 3.933251 4 8 0 3.137659 5.680846 4.877197 5 1 0 3.380826 5.430045 3.960003 6 7 0 5.335913 7.391617 0.973696 7 7 0 4.510243 5.992799 2.527527 8 7 0 5.002895 7.110388 3.114361 9 7 0 2.012601 7.549075 8.470227 10 7 0 -0.431902 9.366619 15.445742 11 6 0 4.730210 6.212089 1.245448 12 6 0 5.485273 7.930081 2.170467 13 6 0 4.930821 7.266217 4.557751 14 6 0 3.525340 6.992669 5.056346 15 6 0 2.377738 8.046678 4.914721 16 6 0 1.040009 7.523725 4.556953 17 6 0 0.084626 8.353361 4.104022 18 6 0 0.277547 9.784793 4.203584 19 6 0 1.553427 10.216488 4.185666 20 6 0 2.587028 9.398804 4.376376 21 6 0 3.030380 7.621045 6.288097 22 6 0 2.280784 6.932585 7.358761 23 6 0 1.075235 5.487406 8.887502 24 6 0 1.326211 6.745612 9.353973 25 6 0 0.940869 7.293133 10.667801 26 6 0 0.253361 6.519229 11.609337 27 6 0 -0.101874 7.047246 12.837587 28 6 0 0.228673 8.370382 13.146650 29 6 0 0.915477 9.153480 12.215182 30 6 0 1.265663 8.614950 10.988940 31 6 0 -0.136935 8.921838 14.418736 32 1 0 4.443790 5.496628 0.488028 33 1 0 5.924436 8.890477 2.396089 34 1 0 0.834953 6.468741 4.676374 35 1 0 -0.580565 10.403748 4.459191 36 1 0 3.635208 8.426699 6.690382 37 1 0 0.561222 4.674010 9.376920 38 1 0 -0.009953 5.491694 11.387304 39 1 0 -0.634270 6.439778 13.560103 40 1 0 1.171450 10.179000 12.455081 41 1 0 1.797516 9.215122 10.261740 42 1 0 5.269832 8.266249 4.808475 43 1 0 5.592510 6.534117 5.027313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234626 0.000000 3 F 5.958510 5.286291 0.000000 4 O 2.845354 4.930353 4.201402 0.000000 5 H 3.743404 5.140115 4.309628 0.981466 0.000000 6 N 7.595537 7.061977 4.055013 4.795454 4.072856 7 N 5.583910 6.078107 4.038552 2.739024 1.908995 8 N 5.634128 6.216731 2.974375 2.937735 2.483902 9 N 2.562965 5.665112 5.345211 4.203082 5.167635 10 N 9.353297 11.790892 12.279732 11.748226 12.726182 11 C 6.835326 6.596817 4.508033 4.001005 3.130693 12 C 6.901044 6.806186 3.008496 4.230453 3.725764 13 C 4.673580 6.143683 2.759344 2.414721 2.476149 14 C 3.357542 4.912392 2.961620 1.379591 1.914327 15 C 3.715689 3.693951 2.418643 2.485166 2.960480 16 C 3.612115 2.337290 3.600070 2.810498 3.196760 17 C 4.727893 1.344100 3.985870 4.130515 4.408113 18 C 5.654192 2.403188 3.559651 5.047414 5.352897 19 C 5.840732 3.578563 2.340826 4.853871 5.128387 20 C 5.127907 4.059019 1.353881 3.791732 4.068726 21 C 2.869855 4.871150 3.251106 2.401358 3.216103 22 C 1.743991 5.043011 4.676842 2.908479 3.875471 23 C 1.715246 6.067823 7.070930 4.513708 5.440523 24 C 2.543585 6.207080 6.667886 4.945361 5.920057 25 C 3.989726 7.227395 7.717020 6.399723 7.376926 26 C 4.706889 8.078018 9.050443 7.371823 8.335447 27 C 6.080715 9.165200 10.091700 8.702266 9.672437 28 C 6.768577 9.487961 9.982054 9.169496 10.147715 29 C 6.299528 8.782312 8.796593 8.416846 9.385622 30 C 4.984011 7.641942 7.586359 7.033260 8.001469 31 C 8.198321 10.745967 11.237607 10.595657 11.573778 32 H 7.349761 6.895427 5.482544 4.583091 3.631658 33 H 7.407194 7.256977 2.729017 4.921763 4.570598 34 H 3.018238 2.587544 4.477515 2.442041 2.841399 35 H 6.293319 2.667599 4.490994 6.025424 6.378051 36 H 3.734810 5.615805 3.049899 3.327898 4.061972 37 H 2.445127 6.680501 8.106836 5.281974 6.153434 38 H 4.432861 8.063992 9.387678 7.233584 8.164924 39 H 6.777193 9.909795 11.104485 9.497172 10.454782 40 H 7.123241 9.273758 8.937757 9.029047 9.979993 41 H 4.917424 7.245260 6.664605 6.578783 7.519678 42 H 5.271260 6.495197 2.225571 3.351895 3.511738 43 H 4.669678 6.972021 3.800555 2.603248 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631432 6.149764 0.000000 10 N 15.703771 14.236844 13.663475 7.611627 0.000000 11 C 1.353518 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605119 13 C 3.609055 2.433165 1.453566 4.889119 12.317420 14 C 4.483901 2.892180 2.443018 3.775254 11.368154 15 C 4.971074 3.803248 3.318039 3.608678 10.979013 16 C 5.595710 4.301724 4.237498 4.032405 11.141297 17 C 6.188692 5.257726 5.168538 4.840218 11.398600 18 C 6.461156 5.924872 5.537849 5.119872 11.272280 19 C 5.709978 5.415878 4.763862 5.067878 11.465300 20 C 4.812837 4.326416 3.558925 4.528916 11.473702 21 C 5.797498 4.356956 3.771497 2.408889 9.944691 22 C 7.093207 5.403195 5.045437 1.298976 8.870312 23 C 9.187368 7.245963 7.168664 2.302879 7.767256 24 C 9.312576 7.570017 7.251471 1.377567 6.860779 25 C 10.644331 8.983060 8.578339 2.458343 5.386331 26 C 11.819910 10.043777 9.750496 3.742930 4.826511 27 C 13.055268 11.343757 10.981975 4.878183 3.505835 28 C 13.237170 11.694037 11.181574 5.072068 2.591268 29 C 12.207187 10.805689 10.183622 4.219299 3.506761 30 C 10.879733 9.433902 8.845316 2.835123 4.828023 31 C 14.596668 13.098717 12.549426 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201309 33 H 2.148521 3.227035 2.129288 7.348262 14.523194 34 H 5.900861 4.283903 4.497036 4.116709 11.224166 35 H 7.498421 7.007434 6.620409 5.564358 11.036396 36 H 6.053453 4.900910 4.048601 2.563381 9.699544 37 H 10.039783 8.015495 8.055063 3.345832 7.735468 38 H 11.858804 9.958862 9.807671 4.102789 5.627077 39 H 13.963048 12.181278 11.888687 5.843227 3.487547 40 H 12.527348 11.279546 10.552033 4.848000 3.489234 41 H 10.105106 8.806833 8.111065 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953011 12.119077 43 H 4.151261 2.777276 2.083056 5.069471 12.363667 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612254 1.516181 0.000000 15 C 4.728997 4.147444 2.693470 1.564602 0.000000 16 C 5.128747 5.061700 3.899325 2.590036 1.480202 17 C 5.859859 5.751937 4.987320 3.820591 2.451459 18 C 6.429697 5.890155 5.302983 4.367072 2.817368 19 C 5.896783 4.974746 4.499926 3.878083 2.432917 20 C 4.954906 3.927213 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579008 22 C 6.625059 6.179170 3.870357 2.617946 2.687738 23 C 8.502059 8.398431 6.064359 4.790259 4.901977 24 C 8.810223 8.384719 6.022291 4.833922 4.743990 25 C 10.213153 9.657225 7.297476 6.185321 5.977487 26 C 11.293659 10.883734 8.494792 7.339733 7.187765 27 C 12.586668 12.074065 9.691834 8.585299 8.361766 28 C 12.905839 12.177942 9.853860 8.844157 8.513983 29 C 11.980778 11.102974 8.849915 7.920190 7.527280 30 C 10.616613 9.799981 7.524139 6.552374 6.201273 31 C 14.302704 13.513433 11.209917 10.236615 9.869943 32 H 1.080558 3.136397 4.464448 4.893999 5.510621 33 H 3.150224 1.079874 2.880672 4.053924 4.431091 34 H 5.197129 5.480927 4.174467 2.767139 2.219657 35 H 7.490160 6.939141 6.342649 5.371267 3.809835 36 H 5.979201 4.909073 2.751990 2.176829 2.208760 37 H 9.266444 9.315645 7.002665 5.729706 5.880972 38 H 11.218082 11.004241 8.614115 7.404880 7.356857 39 H 13.434293 13.015130 10.615817 9.482717 9.294996 40 H 12.411971 11.377169 9.218731 8.392543 7.928364 41 H 9.945472 8.984407 6.793476 5.917836 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181475 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739510 4.074935 3.652113 2.647956 22 C 3.120753 4.175529 4.701403 4.624024 3.882093 23 C 4.785550 5.663628 6.406476 6.685817 6.159125 24 C 4.868138 5.629243 6.071476 6.229767 5.779755 25 C 6.116001 6.703763 6.959488 7.137178 6.835622 26 C 7.166865 7.728019 8.093805 8.394688 8.127342 27 C 8.372564 8.832659 9.065546 9.361615 9.184341 28 C 8.669370 9.043791 9.054356 9.244582 9.139868 29 C 7.830714 8.192766 8.061713 8.124659 8.018800 30 C 6.527799 6.990377 6.956002 6.995160 6.788700 31 C 10.029690 10.332743 10.259913 10.452232 10.416164 32 H 5.678997 6.343395 7.039269 6.656111 5.813243 33 H 5.513163 6.108102 5.996182 4.905773 3.913850 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324216 36 H 3.478785 4.393321 4.393458 3.716283 2.719981 37 H 5.619804 6.447342 7.277636 7.658502 7.171681 38 H 7.203143 7.825873 8.373720 8.753938 8.435813 39 H 9.221435 9.674506 9.978225 10.340678 10.172190 40 H 8.333558 8.617095 8.309131 8.278317 8.238813 41 H 5.998269 6.449350 6.271848 6.162871 5.940924 42 H 4.301862 5.233566 5.253074 4.242993 2.943948 43 H 4.682503 5.873577 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588191 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777032 2.419864 28 C 7.446530 6.306986 5.212347 4.269527 2.795063 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398508 31 C 8.822201 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344899 9.049774 9.480730 10.914471 33 H 5.013456 6.460468 8.788292 8.611403 9.788190 34 H 2.957255 3.082333 4.330630 4.711467 6.048805 35 H 4.911951 5.351990 6.820706 6.401300 7.108975 36 H 1.084771 2.124517 4.474398 3.905411 4.936020 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737166 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760565 4.149341 6.477274 6.206935 7.349734 43 H 3.055405 4.069638 6.033443 6.079969 7.350440 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384309 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928493 13.250626 13.647944 12.780755 11.405858 33 H 11.075552 12.195851 12.177305 11.026034 9.778403 34 H 6.957498 8.235151 8.702263 8.002995 6.681334 35 H 8.179824 9.038405 8.958872 7.997294 7.017548 36 H 6.266694 7.325080 7.300071 6.200690 4.912004 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397149 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629531 9.736932 9.744193 8.637528 7.372457 43 H 8.475245 9.679343 9.902840 8.966669 7.654572 31 32 33 34 35 31 C 0.000000 32 H 15.059207 0.000000 33 H 13.464220 4.165480 0.000000 34 H 10.093357 5.613462 6.080077 0.000000 35 H 10.078958 8.068093 6.990094 4.187498 0.000000 36 H 8.614039 6.907121 4.888415 3.966265 5.163302 37 H 6.629582 9.734652 9.760873 5.038960 7.636598 38 H 4.579474 11.774128 11.296488 6.834111 8.511911 39 H 2.673054 14.055439 13.177926 9.004449 9.926859 40 H 2.673625 13.260588 11.199753 8.624821 8.188670 41 H 4.594424 10.786816 8.888493 6.298051 6.382607 42 H 11.046268 5.198020 2.576387 4.787133 6.238433 43 H 11.257289 4.795942 3.547667 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630424 2.244213 0.000000 39 H 8.328827 4.695333 2.451466 0.000000 40 H 6.509410 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788844 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880050 10.713796 8.884027 43 H 3.190407 6.906007 8.539539 10.563626 9.380974 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999213 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196618 0.0637310 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0148582101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000083 -0.000052 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2152 411. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001130 0.000000009 -0.000000454 2 9 0.000000546 0.000001944 -0.000000484 3 9 0.000001416 -0.000000187 0.000000599 4 8 -0.000000331 -0.000000151 -0.000000407 5 1 -0.000000617 -0.000000015 -0.000000037 6 7 0.000000963 -0.000000236 0.000000299 7 7 -0.000000070 -0.000000211 0.000000016 8 7 0.000000400 -0.000000615 0.000000302 9 7 -0.000000218 -0.000000180 0.000000072 10 7 -0.000000394 -0.000000427 -0.000000247 11 6 0.000000108 -0.000000355 0.000000354 12 6 0.000000788 -0.000000694 0.000000606 13 6 0.000000146 -0.000000729 0.000000286 14 6 -0.000000287 -0.000000402 0.000000291 15 6 0.000000601 0.000000328 -0.000000018 16 6 0.000000227 0.000001004 -0.000000154 17 6 0.000000856 0.000001117 -0.000000097 18 6 0.000001470 0.000001408 0.000000064 19 6 0.000001579 0.000000895 0.000000322 20 6 0.000001000 0.000000028 0.000000464 21 6 0.000000332 -0.000000159 0.000000107 22 6 -0.000000479 -0.000000230 -0.000000091 23 6 -0.000001135 0.000000277 -0.000000669 24 6 -0.000000786 -0.000000024 -0.000000211 25 6 -0.000000673 -0.000000025 -0.000000267 26 6 -0.000001118 0.000000061 -0.000000631 27 6 -0.000001097 0.000000097 -0.000000277 28 6 -0.000000621 -0.000000278 -0.000000051 29 6 -0.000000127 -0.000000258 0.000000148 30 6 -0.000000187 -0.000000504 -0.000000061 31 6 -0.000000575 -0.000000127 0.000000037 32 1 0.000000042 0.000000075 -0.000000054 33 1 0.000001237 -0.000000904 0.000000815 34 1 -0.000000162 0.000000984 -0.000000435 35 1 0.000001558 0.000001612 0.000000051 36 1 0.000000375 -0.000000586 0.000000433 37 1 -0.000001625 0.000000295 -0.000000725 38 1 -0.000001540 0.000000179 -0.000000661 39 1 -0.000001447 0.000000095 -0.000000593 40 1 0.000000308 -0.000000523 0.000000290 41 1 0.000000208 -0.000000393 0.000000184 42 1 0.000000595 -0.000000978 0.000000589 43 1 -0.000000135 -0.000001218 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000072 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 125 194 DE= 2.59D-11 DEPred=-4.56D-11 R=-5.69D-01 Trust test=-5.69D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00271 0.00394 0.00628 0.00908 Eigenvalues --- 0.01235 0.01423 0.01569 0.01673 0.01829 Eigenvalues --- 0.01888 0.01982 0.02005 0.02052 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02490 0.02560 0.02597 0.02643 0.02837 Eigenvalues --- 0.03158 0.03837 0.04680 0.05356 0.05686 Eigenvalues --- 0.05753 0.05955 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10330 0.12499 Eigenvalues --- 0.13140 0.14631 0.15587 0.15826 0.15896 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16097 Eigenvalues --- 0.16515 0.17518 0.19477 0.20474 0.21269 Eigenvalues --- 0.22019 0.22572 0.22884 0.22964 0.23980 Eigenvalues --- 0.24101 0.24314 0.24400 0.24716 0.24996 Eigenvalues --- 0.25416 0.25855 0.26238 0.27395 0.28810 Eigenvalues --- 0.29290 0.29859 0.30915 0.31910 0.32506 Eigenvalues --- 0.33199 0.34310 0.34420 0.34975 0.35155 Eigenvalues --- 0.35293 0.35355 0.35391 0.35445 0.35475 Eigenvalues --- 0.35537 0.35638 0.35779 0.35814 0.35993 Eigenvalues --- 0.36033 0.36264 0.36962 0.40907 0.42614 Eigenvalues --- 0.42767 0.43802 0.45124 0.46097 0.46714 Eigenvalues --- 0.46959 0.47883 0.48450 0.49564 0.50223 Eigenvalues --- 0.51621 0.51729 0.51836 0.53052 0.53986 Eigenvalues --- 0.54737 0.56764 0.57497 0.59195 0.60841 Eigenvalues --- 0.65070 0.68275 1.33012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.76827475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 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-0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.224044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714855 5.283717 7.309070 2 9 0 -1.130378 7.886317 3.768965 3 9 0 3.826262 9.716509 3.933256 4 8 0 3.137651 5.680847 4.877200 5 1 0 3.380822 5.430046 3.960007 6 7 0 5.335938 7.391613 0.973712 7 7 0 4.510247 5.992800 2.527537 8 7 0 5.002899 7.110388 3.114374 9 7 0 2.012586 7.549079 8.470226 10 7 0 -0.431850 9.366601 15.445770 11 6 0 4.730228 6.212088 1.245460 12 6 0 5.485290 7.930078 2.170484 13 6 0 4.930815 7.266218 4.557764 14 6 0 3.525330 6.992672 5.056349 15 6 0 2.377729 8.046680 4.914712 16 6 0 1.040004 7.523725 4.556932 17 6 0 0.084626 8.353359 4.103987 18 6 0 0.277545 9.784792 4.203545 19 6 0 1.553425 10.216488 4.185642 20 6 0 2.587024 9.398805 4.376366 21 6 0 3.030361 7.621050 6.288095 22 6 0 2.280759 6.932592 7.358756 23 6 0 1.075201 5.487417 8.887493 24 6 0 1.326191 6.745618 9.353970 25 6 0 0.940863 7.293134 10.667804 26 6 0 0.253379 6.519222 11.609351 27 6 0 -0.101841 7.047235 12.837607 28 6 0 0.228696 8.370375 13.146665 29 6 0 0.915475 9.153481 12.215186 30 6 0 1.265646 8.614956 10.988938 31 6 0 -0.136896 8.921825 14.418758 32 1 0 4.443811 5.496627 0.488038 33 1 0 5.924455 8.890471 2.396110 34 1 0 0.834948 6.468742 4.676354 35 1 0 -0.580571 10.403747 4.459139 36 1 0 3.635186 8.426705 6.690383 37 1 0 0.561181 4.674025 9.376908 38 1 0 -0.009923 5.491684 11.387324 39 1 0 -0.634217 6.439760 13.560132 40 1 0 1.171440 10.179004 12.455081 41 1 0 1.797482 9.215133 10.261729 42 1 0 5.269825 8.266251 4.808489 43 1 0 5.592501 6.534119 5.027331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845356 4.930351 4.201402 0.000000 5 H 3.743404 5.140106 4.309629 0.981466 0.000000 6 N 7.595540 7.061970 4.055017 4.795457 4.072860 7 N 5.583912 6.078093 4.038550 2.739024 1.908996 8 N 5.634131 6.216724 2.974376 2.937736 2.483904 9 N 2.562965 5.665139 5.345209 4.203081 5.167634 10 N 9.353297 11.790969 12.279736 11.748225 12.726180 11 C 6.835328 6.596804 4.508034 4.001007 3.130695 12 C 6.901048 6.806182 3.008500 4.230456 3.725767 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961619 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960478 16 C 3.612108 2.337290 3.600070 2.810497 3.196754 17 C 4.727886 1.344100 3.985871 4.130513 4.408105 18 C 5.654186 2.403188 3.559650 5.047413 5.352891 19 C 5.840727 3.578564 2.340826 4.853871 5.128384 20 C 5.127902 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871153 3.251103 2.401358 3.216102 22 C 1.743991 5.043020 4.676839 2.908479 3.875471 23 C 1.715246 6.067835 7.070927 4.513708 5.440523 24 C 2.543586 6.207109 6.667884 4.945360 5.920056 25 C 3.989726 7.227440 7.717020 6.399722 7.376926 26 C 4.706889 8.078081 9.050446 7.371822 8.335446 27 C 6.080715 9.165272 10.091703 8.702264 9.672436 28 C 6.768577 9.488026 9.982057 9.169494 10.147714 29 C 6.299528 8.782361 8.796593 8.416845 9.385621 30 C 4.984011 7.641980 7.586357 7.033259 8.001468 31 C 8.198321 10.746040 11.237610 10.595656 11.573777 32 H 7.349763 6.895411 5.482545 4.583092 3.631660 33 H 7.407198 7.256979 2.729024 4.921765 4.570601 34 H 3.018231 2.587543 4.477516 2.442040 2.841393 35 H 6.293313 2.667598 4.490994 6.025424 6.378045 36 H 3.734812 5.615809 3.049894 3.327898 4.061972 37 H 2.445127 6.680510 8.106834 5.281975 6.153435 38 H 4.432862 8.064061 9.387683 7.233583 8.164924 39 H 6.777193 9.909876 11.104490 9.497170 10.454781 40 H 7.123241 9.273801 8.937756 9.029046 9.979992 41 H 4.917424 7.245281 6.664600 6.578783 7.519678 42 H 5.271264 6.495195 2.225569 3.351894 3.511739 43 H 4.669686 6.972018 3.800554 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149762 0.000000 10 N 15.703771 14.236839 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605114 13 C 3.609055 2.433165 1.453565 4.889113 12.317405 14 C 4.483903 2.892179 2.443018 3.775253 11.368152 15 C 4.971076 3.803243 3.318038 3.608685 10.979030 16 C 5.595710 4.301717 4.237495 4.032422 11.141334 17 C 6.188688 5.257714 5.168532 4.840241 11.398660 18 C 6.461151 5.924861 5.537843 5.119896 11.272344 19 C 5.709975 5.415870 4.763858 5.067895 11.465344 20 C 4.812837 4.326410 3.558923 4.528924 11.473724 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578335 2.458343 5.386331 26 C 11.819911 10.043774 9.750490 3.742930 4.826511 27 C 13.055269 11.343753 10.981968 4.878183 3.505835 28 C 13.237170 11.694034 11.181567 5.072068 2.591268 29 C 12.207187 10.805685 10.183616 4.219299 3.506761 30 C 10.879733 9.433899 8.845312 2.835123 4.828024 31 C 14.596668 13.098712 12.549418 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523186 34 H 5.900861 4.283896 4.497034 4.116725 11.224201 35 H 7.498415 7.007422 6.620404 5.564388 11.036478 36 H 6.053453 4.900909 4.048601 2.563377 9.699535 37 H 10.039786 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958859 9.807665 4.102789 5.627077 39 H 13.963050 12.181274 11.888679 5.843227 3.487547 40 H 12.527347 11.279542 10.552027 4.848000 3.489234 41 H 10.105106 8.806830 8.111063 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953005 12.119060 43 H 4.151259 2.777278 2.083056 5.069463 12.363641 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728995 4.147447 2.693470 1.564603 0.000000 16 C 5.128742 5.061701 3.899323 2.590035 1.480202 17 C 5.859849 5.751936 4.987317 3.820590 2.451459 18 C 6.429687 5.890153 5.302981 4.367072 2.817369 19 C 5.896776 4.974745 4.499926 3.878084 2.432918 20 C 4.954903 3.927215 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022286 4.833921 4.743996 25 C 10.213154 9.657223 7.297468 6.185319 5.977498 26 C 11.293660 10.883731 8.494780 7.339731 7.187780 27 C 12.586669 12.074061 9.691820 8.585296 8.361783 28 C 12.905839 12.177938 9.853847 8.844154 8.513998 29 C 11.980777 11.102970 8.849906 7.920188 7.527291 30 C 10.616613 9.799978 7.524132 6.552372 6.201281 31 C 14.302704 13.513428 11.209903 10.236612 9.869959 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197125 5.480927 4.174466 2.767139 2.219657 35 H 7.490148 6.939138 6.342649 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266447 9.315647 7.002666 5.729706 5.880973 38 H 11.218084 11.004238 8.614102 7.404878 7.356873 39 H 13.434294 13.015125 10.615802 9.482714 9.295015 40 H 12.411970 11.377165 9.218722 8.392541 7.928373 41 H 9.945471 8.984405 6.793473 5.917835 5.503868 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739513 4.074938 3.652115 2.647955 22 C 3.120758 4.175536 4.701411 4.624029 3.882094 23 C 4.785556 5.663638 6.406485 6.685822 6.159126 24 C 4.868154 5.629266 6.071500 6.229783 5.779761 25 C 6.116024 6.703798 6.959525 7.137202 6.835634 26 C 7.166898 7.728068 8.093855 8.394722 8.127359 27 C 8.372600 8.832715 9.065604 9.361654 9.184360 28 C 8.669403 9.043842 9.054410 9.244619 9.139886 29 C 7.830738 8.192805 8.061755 8.124687 8.018813 30 C 6.527817 6.990407 6.956034 6.995181 6.788709 31 C 10.029725 10.332798 10.259973 10.452272 10.416184 32 H 5.678990 6.343382 7.039256 6.656102 5.813239 33 H 5.513167 6.108104 5.996185 4.905777 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478786 4.393324 4.393463 3.716286 2.719981 37 H 5.619807 6.447349 7.277642 7.658505 7.171681 38 H 7.203179 7.825926 8.373774 8.753974 8.435832 39 H 9.221475 9.674569 9.978290 10.340722 10.172212 40 H 8.333579 8.617129 8.309169 8.278342 8.238824 41 H 5.998278 6.449366 6.271866 6.162882 5.940927 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344900 9.049777 9.480732 10.914473 33 H 5.013458 6.460470 8.788293 8.611402 9.788187 34 H 2.957257 3.082339 4.330637 4.711483 6.048828 35 H 4.911956 5.352001 6.820719 6.401330 7.109022 36 H 1.084771 2.124516 4.474397 3.905408 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477272 6.206929 7.349724 43 H 3.055405 4.069638 6.033442 6.079961 7.350426 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928497 13.250630 13.647947 12.780756 11.405859 33 H 11.075547 12.195845 12.177299 11.026029 9.778400 34 H 6.957530 8.235186 8.702294 8.003018 6.681352 35 H 8.179887 9.038478 8.958941 7.997349 7.017590 36 H 6.266687 7.325072 7.300064 6.200684 4.911999 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629517 9.736916 9.744178 8.637517 7.372448 43 H 8.475224 9.679319 9.902818 8.966654 7.654561 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093391 5.613456 6.080080 0.000000 35 H 10.079035 8.068078 6.990097 4.187498 0.000000 36 H 8.614031 6.907121 4.888416 3.966267 5.163308 37 H 6.629583 9.734655 9.760875 5.038965 7.636607 38 H 4.579474 11.774133 11.296483 6.834147 8.511977 39 H 2.673054 14.055444 13.177920 9.004488 9.926941 40 H 2.673625 13.260588 11.199749 8.624841 8.188721 41 H 4.594424 10.786816 8.888492 6.298060 6.382632 42 H 11.046252 5.198020 2.576386 4.787132 6.238435 43 H 11.257265 4.795942 3.547664 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093079 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880035 10.713778 8.884016 43 H 3.190408 6.906008 8.539516 10.563598 9.380961 41 42 43 41 H 0.000000 42 H 6.534170 0.000000 43 H 6.999209 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196607 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141771006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000035 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2155 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2480 2406. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001053 0.000000049 -0.000000423 2 9 0.000000715 0.000002008 -0.000000371 3 9 0.000001304 -0.000000253 0.000000620 4 8 -0.000000510 -0.000000110 -0.000000226 5 1 -0.000000531 -0.000000033 -0.000000165 6 7 0.000000752 -0.000000347 0.000000294 7 7 0.000000051 -0.000000175 0.000000104 8 7 0.000000338 -0.000000693 0.000000359 9 7 -0.000000337 -0.000000177 -0.000000012 10 7 -0.000000488 -0.000000347 -0.000000230 11 6 0.000000189 -0.000000207 0.000000210 12 6 0.000000810 -0.000000718 0.000000650 13 6 0.000000199 -0.000000812 0.000000278 14 6 0.000000022 -0.000000250 0.000000129 15 6 0.000000662 0.000000253 0.000000118 16 6 0.000000230 0.000000922 -0.000000238 17 6 0.000000546 0.000001400 -0.000000251 18 6 0.000001435 0.000001299 0.000000138 19 6 0.000001518 0.000000703 0.000000392 20 6 0.000001201 0.000000310 0.000000266 21 6 0.000000163 -0.000000269 0.000000123 22 6 -0.000000377 -0.000000129 -0.000000067 23 6 -0.000001156 0.000000183 -0.000000524 24 6 -0.000000737 -0.000000041 -0.000000266 25 6 -0.000000657 -0.000000096 -0.000000219 26 6 -0.000001149 0.000000066 -0.000000552 27 6 -0.000001184 -0.000000128 -0.000000460 28 6 -0.000000570 -0.000000262 -0.000000256 29 6 0.000000001 -0.000000250 -0.000000009 30 6 -0.000000115 -0.000000406 0.000000011 31 6 -0.000000595 -0.000000101 0.000000277 32 1 0.000000019 0.000000086 -0.000000038 33 1 0.000001247 -0.000000850 0.000000786 34 1 -0.000000171 0.000000872 -0.000000382 35 1 0.000001612 0.000001592 0.000000091 36 1 0.000000395 -0.000000609 0.000000373 37 1 -0.000001627 0.000000289 -0.000000732 38 1 -0.000001610 0.000000220 -0.000000679 39 1 -0.000001543 0.000000126 -0.000000600 40 1 0.000000338 -0.000000499 0.000000326 41 1 0.000000259 -0.000000420 0.000000243 42 1 0.000000597 -0.000001009 0.000000578 43 1 -0.000000186 -0.000001187 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000072 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= 2.27D-12 DEPred=-2.22D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00271 0.00394 0.00628 0.00908 Eigenvalues --- 0.01235 0.01423 0.01569 0.01673 0.01829 Eigenvalues --- 0.01888 0.01982 0.02005 0.02052 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02490 0.02560 0.02597 0.02643 0.02837 Eigenvalues --- 0.03158 0.03837 0.04680 0.05356 0.05686 Eigenvalues --- 0.05753 0.05955 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10330 0.12499 Eigenvalues --- 0.13140 0.14631 0.15587 0.15826 0.15896 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16097 Eigenvalues --- 0.16515 0.17518 0.19477 0.20474 0.21269 Eigenvalues --- 0.22019 0.22572 0.22884 0.22964 0.23980 Eigenvalues --- 0.24101 0.24314 0.24400 0.24716 0.24996 Eigenvalues --- 0.25416 0.25855 0.26238 0.27395 0.28810 Eigenvalues --- 0.29290 0.29859 0.30915 0.31910 0.32506 Eigenvalues --- 0.33199 0.34310 0.34420 0.34975 0.35155 Eigenvalues --- 0.35293 0.35355 0.35391 0.35445 0.35475 Eigenvalues --- 0.35537 0.35638 0.35779 0.35814 0.35993 Eigenvalues --- 0.36033 0.36264 0.36962 0.40907 0.42614 Eigenvalues --- 0.42767 0.43802 0.45124 0.46097 0.46714 Eigenvalues --- 0.46959 0.47883 0.48450 0.49564 0.50223 Eigenvalues --- 0.51621 0.51729 0.51836 0.53052 0.53986 Eigenvalues --- 0.54737 0.56764 0.57497 0.59195 0.60841 Eigenvalues --- 0.65070 0.68275 1.33012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.23633347D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42334 0.57666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 -0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 -0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 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-0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000013 0.000004 NO Predicted change in Energy=-2.024776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714874 5.283711 7.309076 2 9 0 -1.130381 7.886315 3.768987 3 9 0 3.826259 9.716509 3.933253 4 8 0 3.137657 5.680846 4.877199 5 1 0 3.380825 5.430045 3.960006 6 7 0 5.335927 7.391617 0.973705 7 7 0 4.510246 5.992801 2.527532 8 7 0 5.002898 7.110390 3.114368 9 7 0 2.012592 7.549077 8.470226 10 7 0 -0.431871 9.366610 15.445758 11 6 0 4.730220 6.212090 1.245455 12 6 0 5.485282 7.930081 2.170477 13 6 0 4.930818 7.266219 4.557758 14 6 0 3.525335 6.992670 5.056348 15 6 0 2.377733 8.046678 4.914716 16 6 0 1.040006 7.523723 4.556941 17 6 0 0.084625 8.353357 4.104003 18 6 0 0.277544 9.784790 4.203564 19 6 0 1.553424 10.216487 4.185654 20 6 0 2.587024 9.398804 4.376370 21 6 0 3.030370 7.621048 6.288096 22 6 0 2.280770 6.932589 7.358758 23 6 0 1.075216 5.487412 8.887497 24 6 0 1.326199 6.745615 9.353971 25 6 0 0.940865 7.293134 10.667802 26 6 0 0.253365 6.519228 11.609343 27 6 0 -0.101861 7.047242 12.837595 28 6 0 0.228687 8.370379 13.146658 29 6 0 0.915482 9.153479 12.215186 30 6 0 1.265659 8.614952 10.988941 31 6 0 -0.136912 8.921832 14.418748 32 1 0 4.443802 5.496629 0.488033 33 1 0 5.924447 8.890475 2.396101 34 1 0 0.834951 6.468739 4.676361 35 1 0 -0.580571 10.403744 4.459164 36 1 0 3.635195 8.426703 6.690383 37 1 0 0.561200 4.674018 9.376914 38 1 0 -0.009947 5.491693 11.387311 39 1 0 -0.634250 6.439772 13.560115 40 1 0 1.171455 10.178999 12.455085 41 1 0 1.797506 9.215125 10.261737 42 1 0 5.269827 8.266252 4.808483 43 1 0 5.592506 6.534121 5.027323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234620 0.000000 3 F 5.958508 5.286291 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743404 5.140110 4.309628 0.981466 0.000000 6 N 7.595539 7.061974 4.055015 4.795456 4.072859 7 N 5.583912 6.078098 4.038550 2.739024 1.908996 8 N 5.634130 6.216727 2.974375 2.937736 2.483904 9 N 2.562965 5.665126 5.345210 4.203082 5.167634 10 N 9.353297 11.790936 12.279734 11.748226 12.726181 11 C 6.835328 6.596809 4.508033 4.001006 3.130695 12 C 6.901047 6.806185 3.008499 4.230455 3.725766 13 C 4.673584 6.143681 2.759344 2.414721 2.476150 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715686 3.693951 2.418643 2.485166 2.960478 16 C 3.612111 2.337290 3.600070 2.810498 3.196756 17 C 4.727888 1.344100 3.985870 4.130514 4.408108 18 C 5.654187 2.403188 3.559650 5.047414 5.352894 19 C 5.840728 3.578564 2.340826 4.853871 5.128385 20 C 5.127904 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871152 3.251105 2.401358 3.216102 22 C 1.743991 5.043015 4.676840 2.908479 3.875471 23 C 1.715246 6.067828 7.070928 4.513709 5.440523 24 C 2.543586 6.207095 6.667885 4.945361 5.920057 25 C 3.989726 7.227418 7.717020 6.399723 7.376926 26 C 4.706889 8.078048 9.050443 7.371823 8.335447 27 C 6.080715 9.165236 10.091701 8.702265 9.672436 28 C 6.768577 9.487998 9.982055 9.169495 10.147715 29 C 6.299528 8.782343 8.796593 8.416846 9.385621 30 C 4.984011 7.641967 7.586358 7.033259 8.001468 31 C 8.198321 10.746008 11.237608 10.595657 11.573778 32 H 7.349762 6.895417 5.482544 4.583092 3.631659 33 H 7.407197 7.256979 2.729022 4.921764 4.570600 34 H 3.018234 2.587544 4.477515 2.442041 2.841394 35 H 6.293314 2.667599 4.490994 6.025424 6.378048 36 H 3.734811 5.615807 3.049896 3.327899 4.061972 37 H 2.445127 6.680505 8.106835 5.281976 6.153435 38 H 4.432862 8.064022 9.387679 7.233584 8.164925 39 H 6.777194 9.909834 11.104486 9.497172 10.454782 40 H 7.123241 9.273788 8.937757 9.029046 9.979992 41 H 4.917423 7.245279 6.664603 6.578782 7.519677 42 H 5.271263 6.495196 2.225570 3.351895 3.511739 43 H 4.669684 6.972019 3.800555 2.603248 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631431 6.149763 0.000000 10 N 15.703771 14.236841 13.663470 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605116 13 C 3.609055 2.433165 1.453565 4.889116 12.317411 14 C 4.483902 2.892179 2.443018 3.775253 11.368153 15 C 4.971075 3.803244 3.318038 3.608682 10.979023 16 C 5.595710 4.301718 4.237495 4.032414 11.141319 17 C 6.188690 5.257718 5.168534 4.840230 11.398634 18 C 6.461154 5.924865 5.537845 5.119883 11.272314 19 C 5.709978 5.415873 4.763860 5.067886 11.465323 20 C 4.812837 4.326412 3.558923 4.528920 11.473714 21 C 5.797498 4.356955 3.771496 2.408888 9.944691 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312577 7.570016 7.251469 1.377567 6.860779 25 C 10.644332 8.983058 8.578337 2.458343 5.386331 26 C 11.819911 10.043776 9.750493 3.742930 4.826512 27 C 13.055269 11.343755 10.981971 4.878183 3.505835 28 C 13.237170 11.694035 11.181570 5.072068 2.591268 29 C 12.207186 10.805686 10.183618 4.219299 3.506762 30 C 10.879733 9.433899 8.845312 2.835123 4.828024 31 C 14.596668 13.098714 12.549421 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201310 33 H 2.148521 3.227035 2.129288 7.348261 14.523189 34 H 5.900860 4.283897 4.497034 4.116719 11.224188 35 H 7.498419 7.007427 6.620406 5.564372 11.036440 36 H 6.053454 4.900910 4.048601 2.563378 9.699538 37 H 10.039785 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958862 9.807669 4.102789 5.627077 39 H 13.963049 12.181277 11.888683 5.843227 3.487547 40 H 12.527347 11.279542 10.552028 4.848000 3.489235 41 H 10.105105 8.806830 8.111062 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953008 12.119067 43 H 4.151259 2.777277 2.083056 5.069467 12.363652 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147445 2.693469 1.564602 0.000000 16 C 5.128743 5.061701 3.899324 2.590035 1.480202 17 C 5.859853 5.751937 4.987319 3.820590 2.451459 18 C 6.429691 5.890155 5.302982 4.367072 2.817369 19 C 5.896779 4.974747 4.499926 3.878084 2.432918 20 C 4.954904 3.927215 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687739 23 C 8.502060 8.398433 6.064360 4.790259 4.901977 24 C 8.810224 8.384719 6.022289 4.833921 4.743993 25 C 10.213154 9.657224 7.297471 6.185320 5.977493 26 C 11.293659 10.883733 8.494787 7.339732 7.187772 27 C 12.586668 12.074063 9.691827 8.585298 8.361775 28 C 12.905838 12.177940 9.853853 8.844155 8.513992 29 C 11.980777 11.102971 8.849908 7.920189 7.527287 30 C 10.616612 9.799978 7.524133 6.552373 6.201279 31 C 14.302704 13.513430 11.209909 10.236613 9.869953 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053926 4.431094 34 H 5.197125 5.480927 4.174466 2.767139 2.219658 35 H 7.490153 6.939141 6.342648 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266446 9.315647 7.002666 5.729706 5.880973 38 H 11.218084 11.004241 8.614110 7.404879 7.356864 39 H 13.434294 13.015128 10.615810 9.482716 9.295005 40 H 12.411970 11.377166 9.218723 8.392541 7.928371 41 H 9.945471 8.984405 6.793471 5.917835 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181474 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074936 3.652114 2.647955 22 C 3.120756 4.175532 4.701406 4.624026 3.882093 23 C 4.785553 5.663632 6.406478 6.685818 6.159124 24 C 4.868147 5.629254 6.071486 6.229774 5.779757 25 C 6.116014 6.703781 6.959506 7.137189 6.835627 26 C 7.166881 7.728041 8.093827 8.394702 8.127350 27 C 8.372582 8.832686 9.065573 9.361633 9.184350 28 C 8.669389 9.043819 9.054384 9.244601 9.139878 29 C 7.830730 8.192790 8.061737 8.124675 8.018808 30 C 6.527812 6.990396 6.956021 6.995172 6.788706 31 C 10.029710 10.332774 10.259944 10.452253 10.416174 32 H 5.678992 6.343387 7.039262 6.656106 5.813240 33 H 5.513166 6.108105 5.996185 4.905777 3.913854 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478786 4.393323 4.393460 3.716284 2.719981 37 H 5.619806 6.447344 7.277637 7.658502 7.171681 38 H 7.203159 7.825895 8.373742 8.753952 8.435820 39 H 9.221455 9.674536 9.978254 10.340697 10.172200 40 H 8.333574 8.617119 8.309156 8.278333 8.238821 41 H 5.998279 6.449364 6.271863 6.162880 5.940928 42 H 4.301861 5.233565 5.253073 4.242993 2.943948 43 H 4.682502 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049776 9.480731 10.914472 33 H 5.013457 6.460469 8.788293 8.611403 9.788188 34 H 2.957257 3.082337 4.330634 4.711477 6.048819 35 H 4.911953 5.351994 6.820710 6.401313 7.108998 36 H 1.084771 2.124516 4.474398 3.905409 4.936016 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149341 6.477273 6.206932 7.349728 43 H 3.055405 4.069639 6.033444 6.079966 7.350433 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928495 13.250628 13.647946 12.780756 11.405858 33 H 11.075550 12.195848 12.177301 11.026030 9.778400 34 H 6.957516 8.235170 8.702283 8.003012 6.681347 35 H 8.179851 9.038439 8.958908 7.997326 7.017573 36 H 6.266690 7.325075 7.300066 6.200685 4.912000 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629524 9.736923 9.744184 8.637520 7.372450 43 H 8.475236 9.679332 9.902828 8.966659 7.654564 31 32 33 34 35 31 C 0.000000 32 H 15.059209 0.000000 33 H 13.464215 4.165480 0.000000 34 H 10.093379 5.613456 6.080079 0.000000 35 H 10.078999 8.068084 6.990098 4.187498 0.000000 36 H 8.614034 6.907121 4.888416 3.966267 5.163304 37 H 6.629583 9.734654 9.760875 5.038964 7.636600 38 H 4.579474 11.774131 11.296486 6.834129 8.511937 39 H 2.673054 14.055442 13.177923 9.004470 9.926896 40 H 2.673625 13.260587 11.199749 8.624837 8.188703 41 H 4.594424 10.786815 8.888491 6.298061 6.382627 42 H 11.046258 5.198020 2.576386 4.787132 6.238434 43 H 11.257276 4.795942 3.547664 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630421 2.244214 0.000000 39 H 8.328822 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093077 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880044 10.713787 8.884018 43 H 3.190408 6.906009 8.539530 10.563614 9.380963 41 42 43 41 H 0.000000 42 H 6.534169 0.000000 43 H 6.999207 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196612 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0145057582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000020 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2837 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2161 398. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001085 0.000000119 -0.000000460 2 9 0.000000534 0.000001948 -0.000000463 3 9 0.000001371 -0.000000216 0.000000612 4 8 -0.000000470 -0.000000100 -0.000000228 5 1 -0.000000539 -0.000000024 -0.000000143 6 7 0.000000826 -0.000000385 0.000000437 7 7 -0.000000079 -0.000000292 0.000000036 8 7 0.000000369 -0.000000582 0.000000374 9 7 -0.000000245 -0.000000199 -0.000000042 10 7 -0.000000452 -0.000000330 -0.000000097 11 6 0.000000228 -0.000000189 0.000000162 12 6 0.000000833 -0.000000663 0.000000498 13 6 0.000000173 -0.000000792 0.000000367 14 6 -0.000000076 -0.000000314 0.000000156 15 6 0.000000472 0.000000307 0.000000079 16 6 0.000000307 0.000000927 -0.000000157 17 6 0.000000855 0.000001297 -0.000000143 18 6 0.000001404 0.000001338 0.000000054 19 6 0.000001579 0.000000745 0.000000339 20 6 0.000001106 0.000000165 0.000000422 21 6 0.000000167 -0.000000238 0.000000102 22 6 -0.000000376 -0.000000140 -0.000000099 23 6 -0.000001204 0.000000166 -0.000000554 24 6 -0.000000723 -0.000000042 -0.000000233 25 6 -0.000000680 -0.000000083 -0.000000230 26 6 -0.000001144 0.000000058 -0.000000496 27 6 -0.000001092 0.000000023 -0.000000378 28 6 -0.000000573 -0.000000233 -0.000000152 29 6 -0.000000114 -0.000000331 0.000000107 30 6 -0.000000179 -0.000000346 0.000000023 31 6 -0.000000534 -0.000000239 -0.000000111 32 1 0.000000036 0.000000090 -0.000000013 33 1 0.000001237 -0.000000894 0.000000791 34 1 -0.000000161 0.000000977 -0.000000398 35 1 0.000001575 0.000001621 0.000000067 36 1 0.000000387 -0.000000621 0.000000373 37 1 -0.000001646 0.000000284 -0.000000726 38 1 -0.000001572 0.000000190 -0.000000670 39 1 -0.000001465 0.000000103 -0.000000599 40 1 0.000000307 -0.000000509 0.000000291 41 1 0.000000205 -0.000000396 0.000000207 42 1 0.000000605 -0.000001000 0.000000574 43 1 -0.000000169 -0.000001200 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 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 125 196 DE= -3.64D-11 DEPred=-2.02D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00217 0.00267 0.00396 0.00624 0.00910 Eigenvalues --- 0.01235 0.01423 0.01568 0.01673 0.01829 Eigenvalues --- 0.01888 0.01982 0.02005 0.02053 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02490 0.02560 0.02597 0.02644 0.02837 Eigenvalues --- 0.03181 0.03837 0.04692 0.05353 0.05686 Eigenvalues --- 0.05754 0.05955 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08526 0.09236 0.10335 0.12500 Eigenvalues --- 0.13143 0.14649 0.15588 0.15827 0.15897 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16517 0.17518 0.19487 0.20480 0.21268 Eigenvalues --- 0.22019 0.22575 0.22885 0.22966 0.23979 Eigenvalues --- 0.24101 0.24314 0.24401 0.24717 0.24996 Eigenvalues --- 0.25416 0.25855 0.26239 0.27418 0.28818 Eigenvalues --- 0.29303 0.29860 0.30921 0.31910 0.32518 Eigenvalues --- 0.33199 0.34310 0.34421 0.34975 0.35154 Eigenvalues --- 0.35296 0.35359 0.35391 0.35447 0.35475 Eigenvalues --- 0.35537 0.35638 0.35779 0.35814 0.35996 Eigenvalues --- 0.36037 0.36265 0.36963 0.40887 0.42607 Eigenvalues --- 0.42767 0.43803 0.45136 0.46097 0.46716 Eigenvalues --- 0.46960 0.47884 0.48451 0.49565 0.50241 Eigenvalues --- 0.51622 0.51755 0.51841 0.53054 0.53986 Eigenvalues --- 0.54758 0.56779 0.57504 0.59216 0.60841 Eigenvalues --- 0.65072 0.68275 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.97718757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.16570295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 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-0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 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-2.56441 D41 2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 -0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 -0.00000 0.00000 -0.00001 -0.00001 3.05222 D55 -2.50199 0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21321 -0.00000 0.00000 -0.00001 -0.00001 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06715 D59 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-0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000029 0.000004 NO Predicted change in Energy=-1.069445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714827 5.283727 7.309062 2 9 0 -1.130375 7.886312 3.768929 3 9 0 3.826262 9.716510 3.933261 4 8 0 3.137646 5.680849 4.877203 5 1 0 3.380819 5.430047 3.960011 6 7 0 5.335955 7.391611 0.973724 7 7 0 4.510252 5.992802 2.527545 8 7 0 5.002903 7.110389 3.114384 9 7 0 2.012575 7.549082 8.470225 10 7 0 -0.431813 9.366589 15.445790 11 6 0 4.730240 6.212087 1.245469 12 6 0 5.485301 7.930076 2.170497 13 6 0 4.930811 7.266220 4.557773 14 6 0 3.525323 6.992674 5.056352 15 6 0 2.377723 8.046681 4.914706 16 6 0 1.040001 7.523725 4.556917 17 6 0 0.084627 8.353356 4.103960 18 6 0 0.277543 9.784790 4.203516 19 6 0 1.553423 10.216488 4.185623 20 6 0 2.587020 9.398806 4.376359 21 6 0 3.030347 7.621055 6.288093 22 6 0 2.280742 6.932597 7.358753 23 6 0 1.075177 5.487425 8.887487 24 6 0 1.326177 6.745622 9.353968 25 6 0 0.940859 7.293136 10.667806 26 6 0 0.253390 6.519219 11.609360 27 6 0 -0.101820 7.047228 12.837620 28 6 0 0.228712 8.370369 13.146676 29 6 0 0.915477 9.153480 12.215190 30 6 0 1.265638 8.614958 10.988938 31 6 0 -0.136868 8.921816 14.418774 32 1 0 4.443827 5.496627 0.488046 33 1 0 5.924468 8.890469 2.396124 34 1 0 0.834944 6.468741 4.676339 35 1 0 -0.580576 10.403744 4.459098 36 1 0 3.635170 8.426711 6.690383 37 1 0 0.561152 4.674034 9.376900 38 1 0 -0.009908 5.491678 11.387335 39 1 0 -0.634185 6.439749 13.560151 40 1 0 1.171439 10.179005 12.455084 41 1 0 1.797462 9.215140 10.261724 42 1 0 5.269819 8.266253 4.808500 43 1 0 5.592494 6.534121 5.027345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743405 5.140099 4.309629 0.981466 0.000000 6 N 7.595542 7.061963 4.055020 4.795458 4.072862 7 N 5.583914 6.078082 4.038550 2.739024 1.908997 8 N 5.634133 6.216717 2.974376 2.937736 2.483906 9 N 2.562965 5.665160 5.345208 4.203081 5.167633 10 N 9.353297 11.791026 12.279738 11.748223 12.726179 11 C 6.835329 6.596793 4.508035 4.001007 3.130697 12 C 6.901050 6.806178 3.008503 4.230457 3.725769 13 C 4.673588 6.143676 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485167 2.960476 16 C 3.612103 2.337290 3.600070 2.810497 3.196750 17 C 4.727881 1.344100 3.985871 4.130512 4.408100 18 C 5.654182 2.403188 3.559650 5.047413 5.352887 19 C 5.840724 3.578564 2.340825 4.853872 5.128381 20 C 5.127899 4.059019 1.353881 3.791733 4.068723 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676836 2.908479 3.875470 23 C 1.715246 6.067846 7.070925 4.513709 5.440523 24 C 2.543586 6.207132 6.667883 4.945360 5.920056 25 C 3.989726 7.227474 7.717020 6.399721 7.376925 26 C 4.706889 8.078126 9.050447 7.371821 8.335446 27 C 6.080715 9.165323 10.091705 8.702263 9.672435 28 C 6.768577 9.488075 9.982058 9.169493 10.147713 29 C 6.299528 8.782401 8.796592 8.416844 9.385620 30 C 4.984011 7.642011 7.586356 7.033258 8.001467 31 C 8.198321 10.746094 11.237612 10.595654 11.573776 32 H 7.349764 6.895398 5.482546 4.583093 3.631661 33 H 7.407201 7.256977 2.729029 4.921766 4.570603 34 H 3.018225 2.587543 4.477516 2.442040 2.841389 35 H 6.293310 2.667598 4.490993 6.025424 6.378041 36 H 3.734813 5.615811 3.049889 3.327898 4.061972 37 H 2.445127 6.680519 8.106831 5.281976 6.153435 38 H 4.432862 8.064108 9.387685 7.233582 8.164923 39 H 6.777194 9.909934 11.104493 9.497169 10.454781 40 H 7.123241 9.273838 8.937754 9.029045 9.979991 41 H 4.917423 7.245302 6.664597 6.578782 7.519677 42 H 5.271266 6.495194 2.225567 3.351894 3.511740 43 H 4.669692 6.972015 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631428 6.149759 0.000000 10 N 15.703770 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317394 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971076 3.803241 3.318037 3.608691 10.979042 16 C 5.595708 4.301711 4.237492 4.032434 11.141362 17 C 6.188682 5.257705 5.168527 4.840259 11.398704 18 C 6.461145 5.924852 5.537838 5.119915 11.272392 19 C 5.709972 5.415864 4.763855 5.067908 11.465376 20 C 4.812837 4.326407 3.558921 4.528930 11.473740 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819911 10.043772 9.750486 3.742930 4.826511 27 C 13.055269 11.343750 10.981963 4.878183 3.505835 28 C 13.237170 11.694031 11.181562 5.072068 2.591268 29 C 12.207186 10.805682 10.183612 4.219299 3.506762 30 C 10.879733 9.433896 8.845308 2.835123 4.828024 31 C 14.596667 13.098709 12.549412 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348260 14.523180 34 H 5.900860 4.283891 4.497031 4.116737 11.224227 35 H 7.498408 7.007413 6.620399 5.564411 11.036540 36 H 6.053453 4.900908 4.048600 2.563373 9.699529 37 H 10.039788 8.015497 8.055065 3.345831 7.735468 38 H 11.858807 9.958858 9.807660 4.102789 5.627077 39 H 13.963050 12.181272 11.888673 5.843227 3.487547 40 H 12.527346 11.279539 10.552023 4.848000 3.489235 41 H 10.105105 8.806828 8.111060 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119047 43 H 4.151258 2.777278 2.083056 5.069457 12.363622 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728993 4.147448 2.693470 1.564603 0.000000 16 C 5.128737 5.061701 3.899322 2.590034 1.480202 17 C 5.859840 5.751933 4.987315 3.820589 2.451459 18 C 6.429678 5.890150 5.302980 4.367072 2.817369 19 C 5.896770 4.974744 4.499925 3.878085 2.432919 20 C 4.954900 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977505 26 C 11.293660 10.883729 8.494772 7.339729 7.187790 27 C 12.586669 12.074058 9.691811 8.585295 8.361795 28 C 12.905838 12.177935 9.853838 8.844153 8.514009 29 C 11.980776 11.102967 8.849898 7.920186 7.527300 30 C 10.616612 9.799976 7.524126 6.552371 6.201288 31 C 14.302704 13.513424 11.209893 10.236610 9.869971 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197121 5.480927 4.174465 2.767138 2.219658 35 H 7.490138 6.939135 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176830 2.208761 37 H 9.266449 9.315648 7.002666 5.729706 5.880974 38 H 11.218085 11.004236 8.614094 7.404876 7.356884 39 H 13.434295 13.015122 10.615792 9.482712 9.295027 40 H 12.411968 11.377162 9.218715 8.392539 7.928381 41 H 9.945470 8.984403 6.793469 5.917834 5.503871 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882095 23 C 4.785560 5.663645 6.406492 6.685826 6.159127 24 C 4.868166 5.629284 6.071518 6.229794 5.779766 25 C 6.116042 6.703825 6.959553 7.137221 6.835642 26 C 7.166920 7.728103 8.093891 8.394746 8.127371 27 C 8.372625 8.832754 9.065645 9.361682 9.184374 28 C 8.669427 9.043880 9.054451 9.244646 9.139900 29 C 7.830757 8.192836 8.061789 8.124710 8.018823 30 C 6.527833 6.990433 6.956062 6.995199 6.788717 31 C 10.029751 10.332841 10.260018 10.452303 10.416198 32 H 5.678985 6.343372 7.039245 6.656095 5.813235 33 H 5.513169 6.108104 5.996185 4.905779 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393327 4.393466 3.716288 2.719981 37 H 5.619811 6.447355 7.277648 7.658508 7.171682 38 H 7.203203 7.825963 8.373810 8.753998 8.435844 39 H 9.221503 9.674613 9.978335 10.340752 10.172228 40 H 8.333596 8.617158 8.309202 8.278363 8.238834 41 H 5.998288 6.449383 6.271885 6.162894 5.940931 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914474 33 H 5.013458 6.460470 8.788294 8.611401 9.788184 34 H 2.957258 3.082343 4.330642 4.711495 6.048845 35 H 4.911960 5.352009 6.820729 6.401353 7.109058 36 H 1.084771 2.124516 4.474396 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206924 7.349716 43 H 3.055406 4.069637 6.033442 6.079956 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780757 11.405859 33 H 11.075544 12.195840 12.177294 11.026025 9.778397 34 H 6.957553 8.235210 8.702317 8.003036 6.681366 35 H 8.179932 9.038531 8.958994 7.997393 7.017626 36 H 6.266681 7.325066 7.300058 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629507 9.736905 9.744167 8.637508 7.372441 43 H 8.475210 9.679303 9.902803 8.966642 7.654552 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093416 5.613452 6.080081 0.000000 35 H 10.079094 8.068066 6.990097 4.187498 0.000000 36 H 8.614025 6.907120 4.888416 3.966268 5.163314 37 H 6.629583 9.734657 9.760876 5.038969 7.636615 38 H 4.579474 11.774136 11.296480 6.834171 8.512022 39 H 2.673054 14.055448 13.177915 9.004515 9.926998 40 H 2.673625 13.260587 11.199744 8.624857 8.188764 41 H 4.594424 10.786815 8.888490 6.298069 6.382657 42 H 11.046239 5.198020 2.576386 4.787132 6.238436 43 H 11.257247 4.795943 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509399 6.336589 4.950424 4.296916 0.000000 41 H 4.093075 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880026 10.713766 8.884008 43 H 3.190409 6.906009 8.539501 10.563580 9.380949 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999204 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136908202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000043 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2105 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001049 0.000000092 -0.000000414 2 9 0.000000813 0.000002038 -0.000000335 3 9 0.000001321 -0.000000271 0.000000608 4 8 -0.000000643 -0.000000064 -0.000000116 5 1 -0.000000469 -0.000000053 -0.000000249 6 7 0.000000721 -0.000000389 0.000000277 7 7 0.000000068 -0.000000115 0.000000175 8 7 0.000000299 -0.000000733 0.000000287 9 7 -0.000000319 -0.000000171 0.000000000 10 7 -0.000000559 -0.000000224 0.000000017 11 6 0.000000204 -0.000000199 0.000000168 12 6 0.000000819 -0.000000695 0.000000785 13 6 0.000000235 -0.000000857 0.000000247 14 6 0.000000231 -0.000000188 0.000000018 15 6 0.000000664 0.000000122 0.000000208 16 6 0.000000219 0.000000855 -0.000000269 17 6 0.000000396 0.000001630 -0.000000320 18 6 0.000001380 0.000001185 0.000000178 19 6 0.000001405 0.000000621 0.000000411 20 6 0.000001322 0.000000485 0.000000214 21 6 0.000000041 -0.000000334 0.000000155 22 6 -0.000000328 -0.000000092 -0.000000065 23 6 -0.000001192 0.000000115 -0.000000454 24 6 -0.000000720 -0.000000070 -0.000000351 25 6 -0.000000669 -0.000000130 -0.000000223 26 6 -0.000001209 0.000000035 -0.000000395 27 6 -0.000001139 0.000000045 -0.000000464 28 6 -0.000000597 -0.000000154 -0.000000133 29 6 -0.000000101 -0.000000415 0.000000132 30 6 -0.000000094 -0.000000229 0.000000105 31 6 -0.000000429 -0.000000393 -0.000000338 32 1 0.000000015 0.000000080 -0.000000046 33 1 0.000001254 -0.000000836 0.000000750 34 1 -0.000000166 0.000000826 -0.000000354 35 1 0.000001661 0.000001580 0.000000084 36 1 0.000000417 -0.000000594 0.000000339 37 1 -0.000001633 0.000000290 -0.000000740 38 1 -0.000001625 0.000000213 -0.000000699 39 1 -0.000001531 0.000000121 -0.000000648 40 1 0.000000346 -0.000000518 0.000000288 41 1 0.000000263 -0.000000423 0.000000241 42 1 0.000000605 -0.000001028 0.000000574 43 1 -0.000000224 -0.000001159 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000092 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= -7.73D-12 DEPred=-1.07D-11 R= 7.23D-01 Trust test= 7.23D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00217 0.00267 0.00396 0.00624 0.00910 Eigenvalues --- 0.01235 0.01423 0.01568 0.01673 0.01829 Eigenvalues --- 0.01888 0.01982 0.02005 0.02053 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02490 0.02560 0.02597 0.02644 0.02837 Eigenvalues --- 0.03181 0.03837 0.04692 0.05353 0.05686 Eigenvalues --- 0.05754 0.05955 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08526 0.09236 0.10335 0.12500 Eigenvalues --- 0.13143 0.14649 0.15588 0.15827 0.15897 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16517 0.17518 0.19487 0.20480 0.21268 Eigenvalues --- 0.22019 0.22575 0.22885 0.22966 0.23979 Eigenvalues --- 0.24101 0.24314 0.24401 0.24717 0.24996 Eigenvalues --- 0.25416 0.25855 0.26239 0.27418 0.28818 Eigenvalues --- 0.29303 0.29860 0.30921 0.31910 0.32518 Eigenvalues --- 0.33199 0.34310 0.34421 0.34975 0.35154 Eigenvalues --- 0.35296 0.35359 0.35391 0.35447 0.35475 Eigenvalues --- 0.35537 0.35638 0.35779 0.35814 0.35996 Eigenvalues --- 0.36037 0.36265 0.36963 0.40887 0.42607 Eigenvalues --- 0.42767 0.43803 0.45136 0.46097 0.46716 Eigenvalues --- 0.46960 0.47884 0.48451 0.49565 0.50241 Eigenvalues --- 0.51622 0.51755 0.51841 0.53054 0.53986 Eigenvalues --- 0.54758 0.56779 0.57504 0.59216 0.60841 Eigenvalues --- 0.65072 0.68275 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.93353183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26316 0.73684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 -0.00000 -0.00000 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-0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.641051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714858 5.283717 7.309071 2 9 0 -1.130379 7.886312 3.768966 3 9 0 3.826259 9.716510 3.933255 4 8 0 3.137654 5.680847 4.877201 5 1 0 3.380824 5.430046 3.960008 6 7 0 5.335938 7.391615 0.973712 7 7 0 4.510248 5.992802 2.527537 8 7 0 5.002900 7.110390 3.114374 9 7 0 2.012586 7.549079 8.470225 10 7 0 -0.431850 9.366602 15.445769 11 6 0 4.730228 6.212089 1.245460 12 6 0 5.485289 7.930080 2.170484 13 6 0 4.930816 7.266221 4.557764 14 6 0 3.525331 6.992672 5.056349 15 6 0 2.377729 8.046679 4.914712 16 6 0 1.040004 7.523723 4.556932 17 6 0 0.084625 8.353355 4.103988 18 6 0 0.277542 9.784788 4.203547 19 6 0 1.553422 10.216486 4.185643 20 6 0 2.587021 9.398804 4.376365 21 6 0 3.030361 7.621051 6.288095 22 6 0 2.280760 6.932592 7.358756 23 6 0 1.075204 5.487417 8.887494 24 6 0 1.326192 6.745618 9.353970 25 6 0 0.940863 7.293135 10.667804 26 6 0 0.253370 6.519226 11.609347 27 6 0 -0.101850 7.047239 12.837603 28 6 0 0.228696 8.370375 13.146665 29 6 0 0.915484 9.153478 12.215189 30 6 0 1.265655 8.614953 10.988942 31 6 0 -0.136896 8.921826 14.418758 32 1 0 4.443812 5.496628 0.488038 33 1 0 5.924454 8.890474 2.396109 34 1 0 0.834949 6.468738 4.676353 35 1 0 -0.580575 10.403742 4.459141 36 1 0 3.635185 8.426707 6.690383 37 1 0 0.561185 4.674023 9.376910 38 1 0 -0.009941 5.491690 11.387316 39 1 0 -0.634234 6.439766 13.560125 40 1 0 1.171457 10.178999 12.455088 41 1 0 1.797497 9.215128 10.261736 42 1 0 5.269824 8.266254 4.808488 43 1 0 5.592502 6.534122 5.027331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743405 5.140106 4.309629 0.981466 0.000000 6 N 7.595540 7.061970 4.055017 4.795457 4.072860 7 N 5.583912 6.078092 4.038550 2.739024 1.908996 8 N 5.634131 6.216724 2.974376 2.937736 2.483904 9 N 2.562965 5.665138 5.345210 4.203081 5.167634 10 N 9.353297 11.790968 12.279736 11.748225 12.726180 11 C 6.835328 6.596804 4.508034 4.001006 3.130695 12 C 6.901048 6.806183 3.008500 4.230456 3.725767 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612108 2.337290 3.600070 2.810498 3.196754 17 C 4.727886 1.344100 3.985870 4.130514 4.408105 18 C 5.654185 2.403189 3.559650 5.047413 5.352892 19 C 5.840726 3.578564 2.340826 4.853871 5.128384 20 C 5.127902 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871153 3.251103 2.401358 3.216102 22 C 1.743991 5.043019 4.676839 2.908479 3.875471 23 C 1.715246 6.067835 7.070928 4.513709 5.440523 24 C 2.543586 6.207108 6.667885 4.945361 5.920056 25 C 3.989726 7.227438 7.717020 6.399722 7.376926 26 C 4.706889 8.078073 9.050445 7.371822 8.335446 27 C 6.080715 9.165265 10.091702 8.702264 9.672436 28 C 6.768577 9.488026 9.982057 9.169494 10.147714 29 C 6.299528 8.782366 8.796593 8.416845 9.385620 30 C 4.984011 7.641986 7.586358 7.033259 8.001467 31 C 8.198321 10.746039 11.237610 10.595656 11.573777 32 H 7.349762 6.895410 5.482544 4.583092 3.631659 33 H 7.407198 7.256979 2.729025 4.921765 4.570601 34 H 3.018232 2.587543 4.477516 2.442041 2.841392 35 H 6.293312 2.667598 4.490994 6.025424 6.378045 36 H 3.734812 5.615808 3.049894 3.327898 4.061972 37 H 2.445127 6.680510 8.106834 5.281976 6.153435 38 H 4.432862 8.064047 9.387681 7.233583 8.164924 39 H 6.777194 9.909866 11.104489 9.497171 10.454782 40 H 7.123241 9.273811 8.937757 9.029046 9.979992 41 H 4.917423 7.245293 6.664602 6.578782 7.519677 42 H 5.271264 6.495195 2.225569 3.351894 3.511740 43 H 4.669687 6.972018 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149762 0.000000 10 N 15.703770 14.236839 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605113 13 C 3.609055 2.433165 1.453565 4.889113 12.317404 14 C 4.483903 2.892178 2.443018 3.775253 11.368151 15 C 4.971075 3.803242 3.318038 3.608685 10.979030 16 C 5.595710 4.301716 4.237494 4.032421 11.141335 17 C 6.188688 5.257714 5.168532 4.840240 11.398659 18 C 6.461152 5.924861 5.537843 5.119894 11.272342 19 C 5.709976 5.415870 4.763859 5.067893 11.465342 20 C 4.812837 4.326410 3.558923 4.528923 11.473723 21 C 5.797498 4.356954 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578335 2.458343 5.386331 26 C 11.819911 10.043775 9.750491 3.742930 4.826511 27 C 13.055269 11.343753 10.981968 4.878183 3.505835 28 C 13.237170 11.694033 11.181567 5.072068 2.591268 29 C 12.207186 10.805684 10.183615 4.219299 3.506762 30 C 10.879733 9.433898 8.845310 2.835123 4.828024 31 C 14.596668 13.098712 12.549418 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523186 34 H 5.900860 4.283894 4.497033 4.116726 11.224203 35 H 7.498416 7.007422 6.620404 5.564384 11.036475 36 H 6.053454 4.900909 4.048601 2.563376 9.699535 37 H 10.039786 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958860 9.807666 4.102789 5.627077 39 H 13.963050 12.181275 11.888680 5.843227 3.487547 40 H 12.527346 11.279540 10.552026 4.848000 3.489234 41 H 10.105105 8.806829 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119059 43 H 4.151259 2.777278 2.083056 5.069463 12.363641 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147446 2.693470 1.564603 0.000000 16 C 5.128741 5.061701 3.899323 2.590035 1.480202 17 C 5.859849 5.751936 4.987318 3.820590 2.451459 18 C 6.429687 5.890154 5.302981 4.367072 2.817369 19 C 5.896777 4.974746 4.499926 3.878084 2.432918 20 C 4.954903 3.927215 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687740 23 C 8.502060 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022286 4.833921 4.743996 25 C 10.213154 9.657223 7.297468 6.185319 5.977497 26 C 11.293659 10.883732 8.494782 7.339731 7.187778 27 C 12.586668 12.074061 9.691822 8.585297 8.361781 28 C 12.905838 12.177938 9.853847 8.844154 8.513998 29 C 11.980776 11.102969 8.849904 7.920188 7.527293 30 C 10.616612 9.799977 7.524130 6.552372 6.201283 31 C 14.302704 13.513428 11.209903 10.236612 9.869960 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197123 5.480927 4.174466 2.767139 2.219658 35 H 7.490149 6.939139 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266447 9.315647 7.002666 5.729706 5.880973 38 H 11.218084 11.004239 8.614106 7.404879 7.356870 39 H 13.434294 13.015126 10.615804 9.482715 9.295012 40 H 12.411969 11.377164 9.218719 8.392540 7.928376 41 H 9.945470 8.984404 6.793469 5.917834 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074937 3.652115 2.647955 22 C 3.120758 4.175535 4.701410 4.624028 3.882094 23 C 4.785556 5.663637 6.406483 6.685821 6.159125 24 C 4.868154 5.629265 6.071497 6.229781 5.779761 25 C 6.116024 6.703797 6.959522 7.137200 6.835633 26 C 7.166894 7.728061 8.093847 8.394716 8.127356 27 C 8.372597 8.832709 9.065596 9.361649 9.184358 28 C 8.669403 9.043841 9.054408 9.244617 9.139886 29 C 7.830742 8.192809 8.061758 8.124689 8.018814 30 C 6.527821 6.990412 6.956038 6.995184 6.788711 31 C 10.029725 10.332798 10.259970 10.452271 10.416183 32 H 5.678989 6.343382 7.039256 6.656102 5.813238 33 H 5.513167 6.108105 5.996186 4.905779 3.913856 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393324 4.393462 3.716285 2.719981 37 H 5.619808 6.447348 7.277641 7.658504 7.171681 38 H 7.203172 7.825915 8.373761 8.753965 8.435827 39 H 9.221470 9.674560 9.978279 10.340714 10.172208 40 H 8.333585 8.617137 8.309176 8.278347 8.238827 41 H 5.998286 6.449375 6.271876 6.162889 5.940932 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914472 33 H 5.013458 6.460470 8.788293 8.611402 9.788187 34 H 2.957257 3.082340 4.330638 4.711484 6.048829 35 H 4.911955 5.351998 6.820716 6.401326 7.109018 36 H 1.084771 2.124516 4.474397 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206929 7.349724 43 H 3.055405 4.069638 6.033443 6.079962 7.350427 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647947 12.780756 11.405858 33 H 11.075548 12.195845 12.177299 11.026028 9.778399 34 H 6.957528 8.235184 8.702295 8.003023 6.681356 35 H 8.179876 9.038468 8.958938 7.997352 7.017594 36 H 6.266687 7.325072 7.300063 6.200682 4.911997 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629519 9.736917 9.744178 8.637515 7.372446 43 H 8.475228 9.679322 9.902818 8.966651 7.654558 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093392 5.613454 6.080080 0.000000 35 H 10.079032 8.068078 6.990099 4.187498 0.000000 36 H 8.614030 6.907120 4.888417 3.966267 5.163307 37 H 6.629583 9.734655 9.760875 5.038967 7.636605 38 H 4.579474 11.774132 11.296485 6.834141 8.511961 39 H 2.673054 14.055444 13.177921 9.004484 9.926927 40 H 2.673625 13.260587 11.199747 8.624847 8.188729 41 H 4.594424 10.786815 8.888490 6.298068 6.382643 42 H 11.046251 5.198020 2.576386 4.787132 6.238434 43 H 11.257265 4.795943 3.547663 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880039 10.713781 8.884013 43 H 3.190408 6.906009 8.539522 10.563603 9.380956 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999203 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196608 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142094387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000031 -0.000020 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1999 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1944 62. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001086 0.000000125 -0.000000468 2 9 0.000000532 0.000001955 -0.000000464 3 9 0.000001406 -0.000000206 0.000000597 4 8 -0.000000517 -0.000000092 -0.000000201 5 1 -0.000000519 -0.000000027 -0.000000162 6 7 0.000000822 -0.000000376 0.000000465 7 7 -0.000000091 -0.000000321 0.000000050 8 7 0.000000366 -0.000000565 0.000000329 9 7 -0.000000217 -0.000000212 -0.000000013 10 7 -0.000000468 -0.000000304 -0.000000052 11 6 0.000000229 -0.000000185 0.000000159 12 6 0.000000852 -0.000000642 0.000000511 13 6 0.000000200 -0.000000807 0.000000365 14 6 -0.000000030 -0.000000300 0.000000103 15 6 0.000000429 0.000000245 0.000000091 16 6 0.000000341 0.000000896 -0.000000146 17 6 0.000000847 0.000001320 -0.000000138 18 6 0.000001365 0.000001322 0.000000074 19 6 0.000001593 0.000000747 0.000000337 20 6 0.000001108 0.000000196 0.000000407 21 6 0.000000105 -0.000000264 0.000000130 22 6 -0.000000364 -0.000000129 -0.000000089 23 6 -0.000001210 0.000000152 -0.000000535 24 6 -0.000000730 -0.000000028 -0.000000264 25 6 -0.000000685 -0.000000092 -0.000000238 26 6 -0.000001154 0.000000041 -0.000000470 27 6 -0.000001089 0.000000043 -0.000000383 28 6 -0.000000587 -0.000000198 -0.000000108 29 6 -0.000000129 -0.000000359 0.000000122 30 6 -0.000000166 -0.000000306 0.000000033 31 6 -0.000000504 -0.000000295 -0.000000218 32 1 0.000000035 0.000000085 -0.000000013 33 1 0.000001230 -0.000000900 0.000000780 34 1 -0.000000156 0.000000996 -0.000000391 35 1 0.000001576 0.000001627 0.000000062 36 1 0.000000400 -0.000000604 0.000000364 37 1 -0.000001647 0.000000284 -0.000000729 38 1 -0.000001570 0.000000187 -0.000000674 39 1 -0.000001461 0.000000097 -0.000000607 40 1 0.000000308 -0.000000508 0.000000280 41 1 0.000000203 -0.000000399 0.000000205 42 1 0.000000607 -0.000001000 0.000000573 43 1 -0.000000173 -0.000001196 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000030 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 125 198 DE= 6.09D-11 DEPred=-3.64D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00269 0.00395 0.00624 0.00911 Eigenvalues --- 0.01235 0.01424 0.01568 0.01673 0.01829 Eigenvalues --- 0.01888 0.01982 0.02005 0.02053 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02490 0.02560 0.02597 0.02644 0.02839 Eigenvalues --- 0.03185 0.03837 0.04683 0.05354 0.05686 Eigenvalues --- 0.05754 0.05954 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10333 0.12498 Eigenvalues --- 0.13143 0.14638 0.15588 0.15827 0.15897 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16097 Eigenvalues --- 0.16515 0.17518 0.19479 0.20479 0.21269 Eigenvalues --- 0.22019 0.22573 0.22885 0.22966 0.23979 Eigenvalues --- 0.24101 0.24314 0.24401 0.24716 0.24996 Eigenvalues --- 0.25416 0.25855 0.26238 0.27403 0.28813 Eigenvalues --- 0.29300 0.29860 0.30923 0.31910 0.32512 Eigenvalues --- 0.33199 0.34310 0.34421 0.34975 0.35155 Eigenvalues --- 0.35295 0.35359 0.35390 0.35448 0.35475 Eigenvalues --- 0.35538 0.35638 0.35778 0.35815 0.35995 Eigenvalues --- 0.36036 0.36264 0.36963 0.40912 0.42615 Eigenvalues --- 0.42768 0.43804 0.45135 0.46099 0.46729 Eigenvalues --- 0.46965 0.47882 0.48451 0.49565 0.50239 Eigenvalues --- 0.51622 0.51755 0.51846 0.53053 0.53987 Eigenvalues --- 0.54755 0.56772 0.57503 0.59214 0.60841 Eigenvalues --- 0.65072 0.68275 1.33011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.08369918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74870 0.25130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.096833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714849 5.283720 7.309068 2 9 0 -1.130379 7.886312 3.768957 3 9 0 3.826259 9.716510 3.933255 4 8 0 3.137652 5.680848 4.877202 5 1 0 3.380823 5.430046 3.960009 6 7 0 5.335943 7.391613 0.973715 7 7 0 4.510250 5.992801 2.527540 8 7 0 5.002901 7.110390 3.114377 9 7 0 2.012583 7.549080 8.470225 10 7 0 -0.431839 9.366598 15.445775 11 6 0 4.730232 6.212088 1.245463 12 6 0 5.485292 7.930079 2.170487 13 6 0 4.930814 7.266221 4.557766 14 6 0 3.525329 6.992673 5.056350 15 6 0 2.377727 8.046679 4.914710 16 6 0 1.040003 7.523723 4.556928 17 6 0 0.084625 8.353355 4.103981 18 6 0 0.277542 9.784788 4.203539 19 6 0 1.553421 10.216487 4.185638 20 6 0 2.587020 9.398805 4.376363 21 6 0 3.030357 7.621052 6.288094 22 6 0 2.280755 6.932594 7.358755 23 6 0 1.075196 5.487419 8.887492 24 6 0 1.326188 6.745619 9.353969 25 6 0 0.940862 7.293135 10.667804 26 6 0 0.253375 6.519224 11.609350 27 6 0 -0.101843 7.047236 12.837607 28 6 0 0.228701 8.370374 13.146668 29 6 0 0.915483 9.153478 12.215190 30 6 0 1.265652 8.614954 10.988941 31 6 0 -0.136888 8.921823 14.418762 32 1 0 4.443817 5.496627 0.488041 33 1 0 5.924458 8.890472 2.396113 34 1 0 0.834948 6.468739 4.676349 35 1 0 -0.580576 10.403742 4.459131 36 1 0 3.635181 8.426708 6.690382 37 1 0 0.561176 4.674027 9.376907 38 1 0 -0.009933 5.491688 11.387320 39 1 0 -0.634222 6.439762 13.560131 40 1 0 1.171453 10.179000 12.455087 41 1 0 1.797489 9.215131 10.261733 42 1 0 5.269822 8.266254 4.808491 43 1 0 5.592500 6.534123 5.027335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234615 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140105 4.309629 0.981466 0.000000 6 N 7.595541 7.061970 4.055018 4.795457 4.072860 7 N 5.583913 6.078091 4.038550 2.739024 1.908996 8 N 5.634132 6.216723 2.974376 2.937736 2.483905 9 N 2.562965 5.665144 5.345210 4.203081 5.167634 10 N 9.353297 11.790983 12.279737 11.748224 12.726180 11 C 6.835329 6.596803 4.508034 4.001007 3.130696 12 C 6.901049 6.806183 3.008501 4.230456 3.725767 13 C 4.673586 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960477 16 C 3.612106 2.337290 3.600070 2.810498 3.196754 17 C 4.727884 1.344100 3.985870 4.130514 4.408105 18 C 5.654183 2.403189 3.559650 5.047413 5.352891 19 C 5.840725 3.578564 2.340826 4.853871 5.128383 20 C 5.127901 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871154 3.251103 2.401358 3.216102 22 C 1.743991 5.043021 4.676839 2.908479 3.875471 23 C 1.715246 6.067837 7.070927 4.513709 5.440523 24 C 2.543586 6.207114 6.667885 4.945360 5.920056 25 C 3.989726 7.227447 7.717021 6.399722 7.376925 26 C 4.706889 8.078086 9.050446 7.371822 8.335446 27 C 6.080715 9.165279 10.091704 8.702264 9.672436 28 C 6.768577 9.488038 9.982058 9.169494 10.147714 29 C 6.299528 8.782375 8.796594 8.416845 9.385620 30 C 4.984011 7.641993 7.586359 7.033259 8.001467 31 C 8.198321 10.746053 11.237611 10.595655 11.573777 32 H 7.349763 6.895409 5.482545 4.583092 3.631660 33 H 7.407199 7.256980 2.729026 4.921765 4.570601 34 H 3.018230 2.587543 4.477516 2.442040 2.841392 35 H 6.293310 2.667598 4.490994 6.025424 6.378045 36 H 3.734812 5.615809 3.049893 3.327898 4.061972 37 H 2.445127 6.680511 8.106834 5.281976 6.153435 38 H 4.432862 8.064061 9.387682 7.233583 8.164924 39 H 6.777194 9.909882 11.104490 9.497171 10.454781 40 H 7.123241 9.273819 8.937757 9.029045 9.979991 41 H 4.917423 7.245296 6.664602 6.578782 7.519677 42 H 5.271265 6.495195 2.225569 3.351894 3.511740 43 H 4.669688 6.972018 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149761 0.000000 10 N 15.703770 14.236838 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605112 13 C 3.609055 2.433165 1.453565 4.889112 12.317401 14 C 4.483903 2.892178 2.443018 3.775253 11.368151 15 C 4.971076 3.803242 3.318038 3.608687 10.979034 16 C 5.595710 4.301715 4.237494 4.032425 11.141342 17 C 6.188688 5.257712 5.168531 4.840245 11.398671 18 C 6.461151 5.924860 5.537843 5.119899 11.272354 19 C 5.709976 5.415869 4.763858 5.067897 11.465351 20 C 4.812838 4.326409 3.558923 4.528925 11.473728 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578334 2.458343 5.386331 26 C 11.819911 10.043774 9.750489 3.742930 4.826511 27 C 13.055269 11.343753 10.981967 4.878183 3.505835 28 C 13.237170 11.694033 11.181565 5.072068 2.591268 29 C 12.207186 10.805684 10.183614 4.219299 3.506761 30 C 10.879733 9.433897 8.845310 2.835123 4.828024 31 C 14.596668 13.098711 12.549416 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523184 34 H 5.900861 4.283894 4.497033 4.116729 11.224209 35 H 7.498416 7.007421 6.620404 5.564391 11.036491 36 H 6.053454 4.900909 4.048601 2.563375 9.699533 37 H 10.039787 8.015497 8.055065 3.345832 7.735468 38 H 11.858806 9.958860 9.807665 4.102789 5.627077 39 H 13.963050 12.181274 11.888678 5.843227 3.487547 40 H 12.527346 11.279540 10.552025 4.848000 3.489234 41 H 10.105105 8.806828 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119056 43 H 4.151259 2.777278 2.083056 5.069461 12.363635 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147447 2.693470 1.564603 0.000000 16 C 5.128741 5.061701 3.899323 2.590035 1.480202 17 C 5.859848 5.751936 4.987317 3.820590 2.451459 18 C 6.429686 5.890154 5.302981 4.367072 2.817369 19 C 5.896776 4.974746 4.499926 3.878084 2.432918 20 C 4.954902 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022285 4.833920 4.743998 25 C 10.213154 9.657222 7.297466 6.185319 5.977500 26 C 11.293660 10.883731 8.494780 7.339731 7.187781 27 C 12.586669 12.074060 9.691819 8.585296 8.361785 28 C 12.905838 12.177937 9.853845 8.844154 8.514001 29 C 11.980777 11.102969 8.849902 7.920187 7.527295 30 C 10.616612 9.799977 7.524128 6.552372 6.201285 31 C 14.302704 13.513427 11.209900 10.236611 9.869963 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197123 5.480927 4.174465 2.767139 2.219658 35 H 7.490148 6.939139 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266447 9.315647 7.002666 5.729706 5.880973 38 H 11.218085 11.004239 8.614103 7.404878 7.356873 39 H 13.434294 13.015125 10.615801 9.482714 9.295016 40 H 12.411969 11.377164 9.218718 8.392540 7.928378 41 H 9.945470 8.984404 6.793469 5.917834 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074938 3.652115 2.647955 22 C 3.120759 4.175537 4.701411 4.624029 3.882094 23 C 4.785557 5.663638 6.406485 6.685822 6.159126 24 C 4.868157 5.629269 6.071502 6.229784 5.779762 25 C 6.116029 6.703804 6.959530 7.137205 6.835635 26 C 7.166900 7.728071 8.093858 8.394723 8.127360 27 C 8.372604 8.832720 9.065608 9.361657 9.184362 28 C 8.669409 9.043851 9.054419 9.244624 9.139890 29 C 7.830746 8.192816 8.061766 8.124695 8.018817 30 C 6.527825 6.990418 6.956044 6.995188 6.788713 31 C 10.029732 10.332809 10.259982 10.452279 10.416187 32 H 5.678989 6.343381 7.039255 6.656102 5.813238 33 H 5.513168 6.108106 5.996186 4.905779 3.913857 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393325 4.393462 3.716285 2.719981 37 H 5.619808 6.447349 7.277642 7.658505 7.171681 38 H 7.203179 7.825926 8.373773 8.753973 8.435831 39 H 9.221479 9.674573 9.978293 10.340723 10.172213 40 H 8.333588 8.617143 8.309183 8.278351 8.238830 41 H 5.998287 6.449378 6.271879 6.162891 5.940932 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344900 9.049777 9.480732 10.914473 33 H 5.013458 6.460470 8.788294 8.611402 9.788186 34 H 2.957257 3.082341 4.330639 4.711487 6.048833 35 H 4.911956 5.352000 6.820718 6.401332 7.109028 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477272 6.206928 7.349722 43 H 3.055405 4.069638 6.033443 6.079960 7.350424 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928497 13.250630 13.647947 12.780757 11.405859 33 H 11.075547 12.195844 12.177298 11.026027 9.778399 34 H 6.957534 8.235191 8.702302 8.003027 6.681360 35 H 8.179889 9.038483 8.958952 7.997363 7.017602 36 H 6.266686 7.325070 7.300062 6.200681 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629516 9.736914 9.744175 8.637513 7.372444 43 H 8.475223 9.679317 9.902814 8.966648 7.654556 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093399 5.613454 6.080081 0.000000 35 H 10.079048 8.068077 6.990099 4.187498 0.000000 36 H 8.614029 6.907120 4.888417 3.966268 5.163308 37 H 6.629583 9.734655 9.760876 5.038967 7.636607 38 H 4.579474 11.774133 11.296484 6.834149 8.511975 39 H 2.673054 14.055445 13.177919 9.004492 9.926944 40 H 2.673625 13.260588 11.199746 8.624850 8.188738 41 H 4.594424 10.786815 8.888490 6.298069 6.382647 42 H 11.046248 5.198020 2.576386 4.787132 6.238434 43 H 11.257260 4.795943 3.547663 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630417 2.244214 0.000000 39 H 8.328817 4.695334 2.451466 0.000000 40 H 6.509401 6.336589 4.950424 4.296916 0.000000 41 H 4.093075 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880036 10.713777 8.884011 43 H 3.190408 6.906009 8.539516 10.563596 9.380953 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140597720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000008 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2229 2137. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001027 0.000000132 -0.000000455 2 9 0.000000434 0.000001941 -0.000000464 3 9 0.000001422 -0.000000206 0.000000564 4 8 -0.000000520 -0.000000093 -0.000000189 5 1 -0.000000521 -0.000000025 -0.000000161 6 7 0.000000748 -0.000000365 0.000000514 7 7 -0.000000075 -0.000000400 0.000000029 8 7 0.000000401 -0.000000535 0.000000343 9 7 -0.000000292 -0.000000196 -0.000000071 10 7 -0.000000542 -0.000000247 0.000000004 11 6 0.000000224 -0.000000150 0.000000123 12 6 0.000000884 -0.000000630 0.000000459 13 6 0.000000218 -0.000000819 0.000000416 14 6 -0.000000056 -0.000000281 0.000000073 15 6 0.000000377 0.000000240 0.000000045 16 6 0.000000400 0.000000888 -0.000000155 17 6 0.000000970 0.000001288 -0.000000091 18 6 0.000001364 0.000001359 0.000000091 19 6 0.000001639 0.000000735 0.000000341 20 6 0.000001038 0.000000177 0.000000421 21 6 0.000000091 -0.000000266 0.000000122 22 6 -0.000000329 -0.000000128 -0.000000076 23 6 -0.000001201 0.000000118 -0.000000513 24 6 -0.000000716 -0.000000016 -0.000000265 25 6 -0.000000671 -0.000000102 -0.000000241 26 6 -0.000001196 0.000000035 -0.000000434 27 6 -0.000001115 0.000000150 -0.000000391 28 6 -0.000000614 -0.000000154 -0.000000048 29 6 -0.000000152 -0.000000436 0.000000197 30 6 -0.000000118 -0.000000272 0.000000075 31 6 -0.000000408 -0.000000411 -0.000000429 32 1 0.000000025 0.000000096 -0.000000002 33 1 0.000001223 -0.000000913 0.000000777 34 1 -0.000000157 0.000001036 -0.000000397 35 1 0.000001563 0.000001631 0.000000094 36 1 0.000000403 -0.000000613 0.000000360 37 1 -0.000001642 0.000000275 -0.000000719 38 1 -0.000001598 0.000000190 -0.000000691 39 1 -0.000001500 0.000000106 -0.000000644 40 1 0.000000338 -0.000000524 0.000000275 41 1 0.000000248 -0.000000416 0.000000221 42 1 0.000000612 -0.000001001 0.000000569 43 1 -0.000000172 -0.000001197 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000051 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.05D-11 DEPred=-3.10D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00269 0.00395 0.00624 0.00911 Eigenvalues --- 0.01235 0.01424 0.01568 0.01673 0.01829 Eigenvalues --- 0.01888 0.01982 0.02005 0.02053 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02490 0.02560 0.02597 0.02644 0.02839 Eigenvalues --- 0.03185 0.03837 0.04683 0.05354 0.05686 Eigenvalues --- 0.05754 0.05954 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10333 0.12498 Eigenvalues --- 0.13143 0.14638 0.15588 0.15827 0.15897 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16097 Eigenvalues --- 0.16515 0.17518 0.19479 0.20479 0.21269 Eigenvalues --- 0.22019 0.22573 0.22885 0.22966 0.23979 Eigenvalues --- 0.24101 0.24314 0.24401 0.24716 0.24996 Eigenvalues --- 0.25416 0.25855 0.26238 0.27403 0.28813 Eigenvalues --- 0.29300 0.29860 0.30923 0.31910 0.32512 Eigenvalues --- 0.33199 0.34310 0.34421 0.34975 0.35155 Eigenvalues --- 0.35295 0.35359 0.35390 0.35448 0.35475 Eigenvalues --- 0.35538 0.35638 0.35778 0.35815 0.35995 Eigenvalues --- 0.36036 0.36264 0.36963 0.40912 0.42615 Eigenvalues --- 0.42768 0.43804 0.45135 0.46099 0.46729 Eigenvalues --- 0.46965 0.47882 0.48451 0.49565 0.50239 Eigenvalues --- 0.51622 0.51755 0.51846 0.53053 0.53987 Eigenvalues --- 0.54755 0.56772 0.57503 0.59214 0.60841 Eigenvalues --- 0.65072 0.68275 1.33011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.52605369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.22242947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 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2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 0.00003 0.00003 -0.10101 D76 3.01427 0.00000 0.00000 0.00003 0.00003 3.01430 D77 1.23577 -0.00000 0.00000 0.00002 0.00002 1.23580 D78 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-3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000040 0.000004 NO Predicted change in Energy=-2.254491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714916 5.283699 7.309089 2 9 0 -1.130385 7.886309 3.769028 3 9 0 3.826254 9.716508 3.933248 4 8 0 3.137667 5.680844 4.877198 5 1 0 3.380830 5.430045 3.960003 6 7 0 5.335905 7.391624 0.973691 7 7 0 4.510239 5.992804 2.527522 8 7 0 5.002893 7.110393 3.114356 9 7 0 2.012605 7.549075 8.470227 10 7 0 -0.431915 9.366625 15.445734 11 6 0 4.730203 6.212095 1.245443 12 6 0 5.485268 7.930087 2.170462 13 6 0 4.930823 7.266220 4.557747 14 6 0 3.525344 6.992669 5.056346 15 6 0 2.377739 8.046674 4.914723 16 6 0 1.040010 7.523718 4.556960 17 6 0 0.084624 8.353352 4.104033 18 6 0 0.277542 9.784785 4.203594 19 6 0 1.553421 10.216483 4.185672 20 6 0 2.587024 9.398801 4.376377 21 6 0 3.030386 7.621044 6.288098 22 6 0 2.280793 6.932583 7.358764 23 6 0 1.075252 5.487401 8.887508 24 6 0 1.326217 6.745611 9.353974 25 6 0 0.940871 7.293133 10.667800 26 6 0 0.253335 6.519239 11.609325 27 6 0 -0.101903 7.047258 12.837572 28 6 0 0.228668 8.370386 13.146645 29 6 0 0.915498 9.153474 12.215189 30 6 0 1.265687 8.614943 10.988949 31 6 0 -0.136944 8.921843 14.418729 32 1 0 4.443781 5.496635 0.488023 33 1 0 5.924432 8.890482 2.396084 34 1 0 0.834958 6.468734 4.676382 35 1 0 -0.580571 10.403738 4.459203 36 1 0 3.635213 8.426700 6.690382 37 1 0 0.561245 4.674003 9.376929 38 1 0 -0.009998 5.491712 11.387283 39 1 0 -0.634320 6.439797 13.560079 40 1 0 1.171488 10.178988 12.455095 41 1 0 1.797560 9.215108 10.261757 42 1 0 5.269833 8.266254 4.808470 43 1 0 5.592516 6.534122 5.027307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234630 0.000000 3 F 5.958511 5.286291 0.000000 4 O 2.845354 4.930354 4.201402 0.000000 5 H 3.743403 5.140114 4.309627 0.981466 0.000000 6 N 7.595537 7.061978 4.055010 4.795455 4.072858 7 N 5.583909 6.078104 4.038548 2.739024 1.908996 8 N 5.634127 6.216731 2.974374 2.937736 2.483903 9 N 2.562965 5.665102 5.345210 4.203082 5.167634 10 N 9.353296 11.790871 12.279729 11.748227 12.726182 11 C 6.835326 6.596815 4.508029 4.001006 3.130694 12 C 6.901045 6.806189 3.008495 4.230455 3.725765 13 C 4.673579 6.143683 2.759344 2.414721 2.476150 14 C 3.357541 4.912392 2.961620 1.379591 1.914327 15 C 3.715691 3.693951 2.418643 2.485166 2.960478 16 C 3.612119 2.337290 3.600069 2.810498 3.196758 17 C 4.727897 1.344100 3.985870 4.130515 4.408111 18 C 5.654195 2.403189 3.559650 5.047414 5.352896 19 C 5.840735 3.578564 2.340826 4.853871 5.128386 20 C 5.127908 4.059019 1.353881 3.791733 4.068725 21 C 2.869855 4.871150 3.251106 2.401358 3.216102 22 C 1.743991 5.043008 4.676842 2.908479 3.875471 23 C 1.715246 6.067819 7.070930 4.513708 5.440522 24 C 2.543586 6.207069 6.667885 4.945361 5.920056 25 C 3.989726 7.227379 7.717018 6.399723 7.376926 26 C 4.706889 8.077983 9.050438 7.371825 8.335448 27 C 6.080715 9.165166 10.091695 8.702267 9.672437 28 C 6.768577 9.487943 9.982052 9.169496 10.147715 29 C 6.299528 8.782310 8.796594 8.416846 9.385621 30 C 4.984011 7.641945 7.586361 7.033260 8.001468 31 C 8.198321 10.745947 11.237604 10.595658 11.573778 32 H 7.349761 6.895424 5.482540 4.583091 3.631658 33 H 7.407195 7.256982 2.729018 4.921764 4.570599 34 H 3.018242 2.587544 4.477515 2.442042 2.841398 35 H 6.293323 2.667599 4.490994 6.025424 6.378050 36 H 3.734809 5.615804 3.049900 3.327898 4.061972 37 H 2.445127 6.680500 8.106837 5.281974 6.153433 38 H 4.432862 8.063942 9.387671 7.233586 8.164925 39 H 6.777193 9.909750 11.104478 9.497174 10.454783 40 H 7.123241 9.273767 8.937760 9.029047 9.979993 41 H 4.917423 7.245281 6.664610 6.578782 7.519677 42 H 5.271259 6.495198 2.225572 3.351895 3.511739 43 H 4.669676 6.972021 3.800556 2.603248 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631432 6.149765 0.000000 10 N 15.703770 14.236845 13.663477 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203582 14.605120 13 C 3.609055 2.433165 1.453566 4.889121 12.317423 14 C 4.483901 2.892179 2.443018 3.775254 11.368155 15 C 4.971073 3.803244 3.318038 3.608675 10.979008 16 C 5.595711 4.301721 4.237497 4.032399 11.141286 17 C 6.188692 5.257722 5.168537 4.840209 11.398584 18 C 6.461155 5.924868 5.537848 5.119863 11.272262 19 C 5.709977 5.415875 4.763861 5.067872 11.465287 20 C 4.812835 4.326412 3.558923 4.528913 11.473695 21 C 5.797497 4.356955 3.771496 2.408889 9.944691 22 C 7.093207 5.403194 5.045437 1.298976 8.870312 23 C 9.187368 7.245963 7.168664 2.302879 7.767256 24 C 9.312576 7.570017 7.251472 1.377567 6.860779 25 C 10.644331 8.983060 8.578341 2.458343 5.386331 26 C 11.819910 10.043779 9.750500 3.742930 4.826511 27 C 13.055268 11.343758 10.981979 4.878183 3.505835 28 C 13.237170 11.694038 11.181576 5.072068 2.591268 29 C 12.207187 10.805688 10.183621 4.219299 3.506761 30 C 10.879733 9.433900 8.845315 2.835123 4.828023 31 C 14.596668 13.098717 12.549427 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592945 16.201307 33 H 2.148521 3.227035 2.129288 7.348263 14.523196 34 H 5.900862 4.283900 4.497036 4.116703 11.224156 35 H 7.498421 7.007430 6.620408 5.564348 11.036374 36 H 6.053453 4.900910 4.048601 2.563383 9.699545 37 H 10.039783 8.015495 8.055063 3.345832 7.735468 38 H 11.858805 9.958865 9.807677 4.102790 5.627076 39 H 13.963049 12.181281 11.888692 5.843227 3.487547 40 H 12.527347 11.279544 10.552031 4.848000 3.489234 41 H 10.105105 8.806830 8.111062 2.455909 5.645098 42 H 3.933812 3.308818 2.068162 4.953014 12.119081 43 H 4.151260 2.777277 2.083056 5.069476 12.363675 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612254 1.516181 0.000000 15 C 4.728994 4.147445 2.693470 1.564602 0.000000 16 C 5.128745 5.061702 3.899325 2.590035 1.480202 17 C 5.859857 5.751939 4.987320 3.820591 2.451458 18 C 6.429694 5.890157 5.302982 4.367072 2.817368 19 C 5.896780 4.974746 4.499926 3.878084 2.432917 20 C 4.954903 3.927213 3.173987 2.670632 1.470328 21 C 5.504805 4.803840 2.594547 1.468690 1.579008 22 C 6.625058 6.179170 3.870358 2.617946 2.687737 23 C 8.502059 8.398432 6.064360 4.790259 4.901976 24 C 8.810223 8.384720 6.022293 4.833922 4.743987 25 C 10.213153 9.657226 7.297479 6.185321 5.977483 26 C 11.293658 10.883737 8.494800 7.339734 7.187756 27 C 12.586668 12.074067 9.691841 8.585300 8.361758 28 C 12.905838 12.177944 9.853863 8.844157 8.513979 29 C 11.980777 11.102973 8.849915 7.920190 7.527281 30 C 10.616612 9.799980 7.524137 6.552374 6.201275 31 C 14.302703 13.513434 11.209921 10.236615 9.869938 32 H 1.080558 3.136397 4.464448 4.893998 5.510617 33 H 3.150224 1.079874 2.880672 4.053925 4.431093 34 H 5.197128 5.480928 4.174467 2.767139 2.219657 35 H 7.490156 6.939142 6.342649 5.371267 3.809835 36 H 5.979200 4.909073 2.751990 2.176830 2.208760 37 H 9.266445 9.315645 7.002665 5.729706 5.880973 38 H 11.218083 11.004245 8.614126 7.404882 7.356844 39 H 13.434292 13.015133 10.615827 9.482718 9.294984 40 H 12.411970 11.377168 9.218727 8.392542 7.928368 41 H 9.945471 8.984404 6.793470 5.917835 5.503873 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181475 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639679 3.739510 4.074934 3.652113 2.647956 22 C 3.120751 4.175526 4.701401 4.624023 3.882092 23 C 4.785548 5.663625 6.406473 6.685815 6.159124 24 C 4.868132 5.629234 6.071468 6.229761 5.779751 25 C 6.115993 6.703750 6.959475 7.137169 6.835617 26 C 7.166846 7.727991 8.093777 8.394668 8.127331 27 C 8.372545 8.832632 9.065518 9.361596 9.184329 28 C 8.669361 9.043776 9.054341 9.244571 9.139863 29 C 7.830714 8.192765 8.061712 8.124659 8.018800 30 C 6.527801 6.990380 6.956005 6.995163 6.788702 31 C 10.029679 10.332726 10.259896 10.452220 10.416157 32 H 5.678993 6.343391 7.039264 6.656106 5.813239 33 H 5.513166 6.108106 5.996185 4.905776 3.913853 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324216 36 H 3.478784 4.393320 4.393457 3.716283 2.719982 37 H 5.619804 6.447341 7.277635 7.658502 7.171681 38 H 7.203116 7.825834 8.373682 8.753911 8.435797 39 H 9.221411 9.674471 9.978189 10.340652 10.172175 40 H 8.333564 8.617103 8.309141 8.278324 8.238818 41 H 5.998282 6.449367 6.271868 6.162887 5.940934 42 H 4.301862 5.233566 5.253074 4.242993 2.943949 43 H 4.682503 5.873577 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795063 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723064 6.622629 5.703383 4.228930 32 H 6.336534 7.344899 9.049774 9.480729 10.914469 33 H 5.013456 6.460469 8.788293 8.611404 9.788191 34 H 2.957254 3.082331 4.330628 4.711461 6.048797 35 H 4.911950 5.351988 6.820703 6.401290 7.108961 36 H 1.084771 2.124517 4.474398 3.905412 4.936022 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307114 4.853123 2.725190 2.737167 2.160307 39 H 8.228434 6.870010 5.065828 4.650650 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149342 6.477274 6.206937 7.349736 43 H 3.055405 4.069640 6.033444 6.079973 7.350446 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718192 32 H 11.928491 13.250624 13.647943 12.780754 11.405857 33 H 11.075555 12.195854 12.177307 11.026033 9.778402 34 H 6.957480 8.235134 8.702254 8.002995 6.681336 35 H 8.179790 9.038371 8.958853 7.997293 7.017552 36 H 6.266698 7.325083 7.300073 6.200690 4.912003 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629538 9.736939 9.744196 8.637528 7.372455 43 H 8.475260 9.679357 9.902848 8.966669 7.654570 31 32 33 34 35 31 C 0.000000 32 H 15.059205 0.000000 33 H 13.464221 4.165480 0.000000 34 H 10.093348 5.613460 6.080080 0.000000 35 H 10.078937 8.068088 6.990098 4.187498 0.000000 36 H 8.614040 6.907120 4.888416 3.966265 5.163301 37 H 6.629582 9.734652 9.760874 5.038960 7.636598 38 H 4.579474 11.774126 11.296493 6.834085 8.511865 39 H 2.673053 14.055437 13.177931 9.004426 9.926815 40 H 2.673624 13.260586 11.199752 8.624826 8.188682 41 H 4.594424 10.786816 8.888490 6.298062 6.382631 42 H 11.046272 5.198020 2.576386 4.787133 6.238434 43 H 11.257297 4.795943 3.547666 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630430 2.244213 0.000000 39 H 8.328832 4.695333 2.451466 0.000000 40 H 6.509407 6.336590 4.950424 4.296916 0.000000 41 H 4.093077 4.788844 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880061 10.713806 8.884023 43 H 3.190408 6.906007 8.539560 10.563645 9.380969 41 42 43 41 H 0.000000 42 H 6.534167 0.000000 43 H 6.999203 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196622 0.0637310 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0151702510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000065 -0.000041 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1769 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2469 2412. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001136 0.000000066 -0.000000434 2 9 0.000000801 0.000002019 -0.000000398 3 9 0.000001294 -0.000000246 0.000000650 4 8 -0.000000417 -0.000000112 -0.000000308 5 1 -0.000000570 -0.000000041 -0.000000139 6 7 0.000000910 -0.000000332 0.000000245 7 7 -0.000000013 -0.000000103 0.000000089 8 7 0.000000327 -0.000000678 0.000000414 9 7 -0.000000196 -0.000000157 0.000000015 10 7 -0.000000369 -0.000000450 -0.000000312 11 6 0.000000174 -0.000000261 0.000000283 12 6 0.000000751 -0.000000776 0.000000618 13 6 0.000000138 -0.000000754 0.000000233 14 6 -0.000000106 -0.000000359 0.000000266 15 6 0.000000783 0.000000347 0.000000133 16 6 0.000000141 0.000000974 -0.000000206 17 6 0.000000458 0.000001335 -0.000000286 18 6 0.000001364 0.000001249 0.000000087 19 6 0.000001461 0.000000888 0.000000329 20 6 0.000001313 0.000000147 0.000000381 21 6 0.000000296 -0.000000235 0.000000156 22 6 -0.000000456 -0.000000186 -0.000000146 23 6 -0.000001181 0.000000232 -0.000000636 24 6 -0.000000786 -0.000000099 -0.000000182 25 6 -0.000000684 -0.000000046 -0.000000234 26 6 -0.000001107 0.000000052 -0.000000599 27 6 -0.000001132 -0.000000124 -0.000000390 28 6 -0.000000576 -0.000000312 -0.000000198 29 6 -0.000000028 -0.000000186 -0.000000019 30 6 -0.000000194 -0.000000453 -0.000000062 31 6 -0.000000681 0.000000016 0.000000398 32 1 0.000000036 0.000000066 -0.000000060 33 1 0.000001259 -0.000000844 0.000000812 34 1 -0.000000179 0.000000854 -0.000000403 35 1 0.000001628 0.000001579 0.000000041 36 1 0.000000371 -0.000000593 0.000000401 37 1 -0.000001623 0.000000306 -0.000000730 38 1 -0.000001542 0.000000201 -0.000000653 39 1 -0.000001464 0.000000102 -0.000000566 40 1 0.000000309 -0.000000497 0.000000317 41 1 0.000000211 -0.000000395 0.000000202 42 1 0.000000581 -0.000001002 0.000000583 43 1 -0.000000166 -0.000001193 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 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 125 200 DE= -4.09D-12 DEPred=-2.25D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00263 0.00397 0.00617 0.00912 Eigenvalues --- 0.01235 0.01424 0.01568 0.01673 0.01829 Eigenvalues --- 0.01889 0.01984 0.02005 0.02053 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02269 0.02362 0.02450 Eigenvalues --- 0.02491 0.02560 0.02597 0.02645 0.02834 Eigenvalues --- 0.03207 0.03837 0.04713 0.05349 0.05685 Eigenvalues --- 0.05753 0.05954 0.06644 0.06823 0.07603 Eigenvalues --- 0.08080 0.08528 0.09237 0.10339 0.12500 Eigenvalues --- 0.13151 0.14666 0.15593 0.15827 0.15898 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16524 0.17518 0.19490 0.20487 0.21268 Eigenvalues --- 0.22020 0.22589 0.22885 0.22968 0.23978 Eigenvalues --- 0.24100 0.24314 0.24402 0.24717 0.24996 Eigenvalues --- 0.25417 0.25855 0.26240 0.27464 0.28823 Eigenvalues --- 0.29318 0.29859 0.30955 0.31910 0.32550 Eigenvalues --- 0.33199 0.34313 0.34423 0.34975 0.35155 Eigenvalues --- 0.35295 0.35359 0.35390 0.35449 0.35475 Eigenvalues --- 0.35537 0.35638 0.35779 0.35814 0.36000 Eigenvalues --- 0.36048 0.36271 0.36965 0.40907 0.42614 Eigenvalues --- 0.42767 0.43812 0.45160 0.46097 0.46729 Eigenvalues --- 0.46964 0.47880 0.48449 0.49565 0.50312 Eigenvalues --- 0.51621 0.51774 0.51870 0.53063 0.53993 Eigenvalues --- 0.54766 0.56849 0.57527 0.59212 0.60841 Eigenvalues --- 0.65082 0.68275 1.33032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.18237900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.10446156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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0.00000 2.10206 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 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D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20269 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10101 -0.00000 0.00000 -0.00004 -0.00004 -0.10104 D76 3.01430 -0.00000 0.00000 -0.00004 -0.00004 3.01426 D77 1.23580 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-0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.380629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714827 5.283727 7.309062 2 9 0 -1.130375 7.886305 3.768927 3 9 0 3.826259 9.716511 3.933259 4 8 0 3.137649 5.680849 4.877204 5 1 0 3.380821 5.430047 3.960012 6 7 0 5.335957 7.391613 0.973724 7 7 0 4.510253 5.992803 2.527546 8 7 0 5.002903 7.110391 3.114385 9 7 0 2.012574 7.549083 8.470225 10 7 0 -0.431809 9.366589 15.445791 11 6 0 4.730242 6.212089 1.245470 12 6 0 5.485301 7.930078 2.170497 13 6 0 4.930811 7.266223 4.557774 14 6 0 3.525324 6.992674 5.056352 15 6 0 2.377722 8.046680 4.914705 16 6 0 1.040001 7.523722 4.556916 17 6 0 0.084625 8.353352 4.103959 18 6 0 0.277539 9.784785 4.203515 19 6 0 1.553418 10.216486 4.185622 20 6 0 2.587017 9.398805 4.376358 21 6 0 3.030347 7.621055 6.288093 22 6 0 2.280741 6.932598 7.358752 23 6 0 1.075177 5.487425 8.887487 24 6 0 1.326177 6.745623 9.353968 25 6 0 0.940858 7.293136 10.667806 26 6 0 0.253381 6.519222 11.609357 27 6 0 -0.101828 7.047232 12.837617 28 6 0 0.228714 8.370370 13.146677 29 6 0 0.915487 9.153478 12.215195 30 6 0 1.265647 8.614956 10.988942 31 6 0 -0.136865 8.921816 14.418775 32 1 0 4.443829 5.496628 0.488047 33 1 0 5.924468 8.890471 2.396125 34 1 0 0.834946 6.468738 4.676337 35 1 0 -0.580581 10.403739 4.459098 36 1 0 3.635167 8.426712 6.690383 37 1 0 0.561153 4.674034 9.376901 38 1 0 -0.009924 5.491685 11.387328 39 1 0 -0.634199 6.439755 13.560145 40 1 0 1.171456 10.178999 12.455091 41 1 0 1.797478 9.215135 10.261731 42 1 0 5.269818 8.266256 4.808500 43 1 0 5.592495 6.534125 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845358 4.930350 4.201403 0.000000 5 H 3.743406 5.140098 4.309629 0.981466 0.000000 6 N 7.595543 7.061964 4.055020 4.795459 4.072862 7 N 5.583914 6.078081 4.038549 2.739024 1.908997 8 N 5.634134 6.216717 2.974376 2.937736 2.483906 9 N 2.562965 5.665161 5.345208 4.203081 5.167633 10 N 9.353297 11.791030 12.279738 11.748223 12.726179 11 C 6.835330 6.596793 4.508035 4.001007 3.130697 12 C 6.901051 6.806179 3.008504 4.230457 3.725769 13 C 4.673589 6.143676 2.759342 2.414721 2.476152 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485167 2.960475 16 C 3.612102 2.337290 3.600070 2.810497 3.196750 17 C 4.727879 1.344100 3.985871 4.130513 4.408099 18 C 5.654179 2.403188 3.559650 5.047413 5.352887 19 C 5.840722 3.578564 2.340825 4.853872 5.128381 20 C 5.127898 4.059019 1.353881 3.791733 4.068723 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676837 2.908479 3.875470 23 C 1.715246 6.067845 7.070925 4.513709 5.440524 24 C 2.543586 6.207132 6.667883 4.945361 5.920056 25 C 3.989726 7.227475 7.717020 6.399721 7.376925 26 C 4.706889 8.078121 9.050446 7.371822 8.335446 27 C 6.080716 9.165320 10.091705 8.702264 9.672435 28 C 6.768578 9.488079 9.982058 9.169493 10.147714 29 C 6.299528 8.782409 8.796593 8.416844 9.385619 30 C 4.984011 7.642020 7.586357 7.033258 8.001466 31 C 8.198322 10.746097 11.237612 10.595654 11.573776 32 H 7.349764 6.895396 5.482545 4.583093 3.631661 33 H 7.407202 7.256979 2.729030 4.921767 4.570603 34 H 3.018225 2.587543 4.477516 2.442040 2.841387 35 H 6.293307 2.667598 4.490993 6.025424 6.378040 36 H 3.734813 5.615811 3.049890 3.327899 4.061973 37 H 2.445127 6.680518 8.106831 5.281977 6.153436 38 H 4.432862 8.064097 9.387683 7.233583 8.164924 39 H 6.777194 9.909927 11.104492 9.497170 10.454781 40 H 7.123241 9.273851 8.937756 9.029044 9.979990 41 H 4.917423 7.245316 6.664599 6.578781 7.519676 42 H 5.271267 6.495194 2.225567 3.351894 3.511740 43 H 4.669694 6.972015 3.800552 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149759 0.000000 10 N 15.703770 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317392 14 C 4.483904 2.892177 2.443018 3.775252 11.368149 15 C 4.971076 3.803239 3.318037 3.608691 10.979044 16 C 5.595708 4.301709 4.237491 4.032435 11.141364 17 C 6.188683 5.257704 5.168527 4.840260 11.398707 18 C 6.461146 5.924851 5.537838 5.119914 11.272393 19 C 5.709973 5.415864 4.763856 5.067907 11.465377 20 C 4.812837 4.326406 3.558921 4.528929 11.473740 21 C 5.797499 4.356953 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245965 7.168665 2.302879 7.767257 24 C 9.312579 7.570014 7.251467 1.377567 6.860779 25 C 10.644332 8.983055 8.578332 2.458342 5.386331 26 C 11.819912 10.043773 9.750486 3.742930 4.826511 27 C 13.055269 11.343751 10.981963 4.878183 3.505835 28 C 13.237170 11.694030 11.181561 5.072068 2.591268 29 C 12.207185 10.805681 10.183610 4.219299 3.506762 30 C 10.879732 9.433895 8.845307 2.835123 4.828024 31 C 14.596667 13.098708 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348260 14.523179 34 H 5.900860 4.283889 4.497031 4.116739 11.224231 35 H 7.498410 7.007413 6.620399 5.564410 11.036542 36 H 6.053454 4.900908 4.048601 2.563372 9.699528 37 H 10.039789 8.015498 8.055066 3.345831 7.735469 38 H 11.858808 9.958859 9.807662 4.102789 5.627077 39 H 13.963050 12.181272 11.888674 5.843227 3.487547 40 H 12.527345 11.279537 10.552020 4.848000 3.489235 41 H 10.105104 8.806826 8.111057 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151258 2.777279 2.083056 5.069457 12.363620 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728992 4.147448 2.693469 1.564603 0.000000 16 C 5.128736 5.061701 3.899322 2.590035 1.480202 17 C 5.859840 5.751934 4.987316 3.820589 2.451459 18 C 6.429678 5.890151 5.302980 4.367072 2.817369 19 C 5.896770 4.974745 4.499925 3.878085 2.432919 20 C 4.954900 3.927217 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064359 4.790259 4.901979 24 C 8.810225 8.384719 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297461 6.185318 5.977506 26 C 11.293660 10.883730 8.494774 7.339730 7.187789 27 C 12.586669 12.074058 9.691812 8.585295 8.361794 28 C 12.905838 12.177935 9.853837 8.844152 8.514010 29 C 11.980776 11.102966 8.849896 7.920186 7.527302 30 C 10.616611 9.799975 7.524123 6.552370 6.201290 31 C 14.302703 13.513423 11.209892 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510614 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197120 5.480927 4.174464 2.767138 2.219658 35 H 7.490138 6.939136 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176830 2.208761 37 H 9.266449 9.315649 7.002666 5.729707 5.880973 38 H 11.218086 11.004238 8.614097 7.404877 7.356881 39 H 13.434295 13.015123 10.615793 9.482713 9.295026 40 H 12.411968 11.377160 9.218711 8.392538 7.928384 41 H 9.945469 8.984402 6.793465 5.917833 5.503876 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701416 4.624032 3.882095 23 C 4.785560 5.663644 6.406490 6.685825 6.159126 24 C 4.868167 5.629284 6.071517 6.229793 5.779766 25 C 6.116043 6.703826 6.959552 7.137220 6.835642 26 C 7.166918 7.728098 8.093885 8.394741 8.127369 27 C 8.372624 8.832751 9.065640 9.361678 9.184372 28 C 8.669429 9.043882 9.054452 9.244646 9.139900 29 C 7.830763 8.192843 8.061795 8.124714 8.018825 30 C 6.527838 6.990439 6.956068 6.995203 6.788719 31 C 10.029754 10.332843 10.260019 10.452303 10.416199 32 H 5.678983 6.343371 7.039245 6.656095 5.813235 33 H 5.513170 6.108106 5.996187 4.905781 3.913860 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393465 3.716287 2.719980 37 H 5.619810 6.447354 7.277646 7.658507 7.171681 38 H 7.203198 7.825953 8.373800 8.753991 8.435840 39 H 9.221500 9.674607 9.978327 10.340746 10.172225 40 H 8.333604 8.617169 8.309212 8.278370 8.238838 41 H 5.998297 6.449394 6.271897 6.162902 5.940936 42 H 4.301861 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344900 9.049779 9.480733 10.914474 33 H 5.013459 6.460471 8.788294 8.611401 9.788184 34 H 2.957258 3.082344 4.330643 4.711497 6.048847 35 H 4.911960 5.352007 6.820726 6.401351 7.109057 36 H 1.084771 2.124515 4.474396 3.905404 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206924 7.349716 43 H 3.055406 4.069638 6.033443 6.079956 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780757 11.405859 33 H 11.075545 12.195841 12.177294 11.026024 9.778396 34 H 6.957552 8.235210 8.702320 8.003042 6.681372 35 H 8.179924 9.038525 8.958994 7.997400 7.017633 36 H 6.266682 7.325066 7.300057 6.200677 4.911993 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736905 9.744166 8.637505 7.372438 43 H 8.475213 9.679305 9.902802 8.966637 7.654548 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093419 5.613449 6.080082 0.000000 35 H 10.079095 8.068065 6.990100 4.187498 0.000000 36 H 8.614023 6.907120 4.888417 3.966269 5.163313 37 H 6.629584 9.734658 9.760877 5.038970 7.636613 38 H 4.579474 11.774136 11.296482 6.834167 8.512009 39 H 2.673054 14.055448 13.177916 9.004514 9.926989 40 H 2.673625 13.260587 11.199742 8.624865 8.188776 41 H 4.594424 10.786815 8.888488 6.298078 6.382671 42 H 11.046238 5.198020 2.576386 4.787132 6.238435 43 H 11.257246 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630413 2.244215 0.000000 39 H 8.328812 4.695335 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093072 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880029 10.713768 8.884003 43 H 3.190410 6.906010 8.539506 10.563583 9.380943 41 42 43 41 H 0.000000 42 H 6.534160 0.000000 43 H 6.999197 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136682592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000082 0.000050 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2872 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2508 1750. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001031 0.000000216 -0.000000455 2 9 0.000000524 0.000001949 -0.000000451 3 9 0.000001349 -0.000000222 0.000000633 4 8 -0.000000633 -0.000000046 -0.000000071 5 1 -0.000000457 -0.000000043 -0.000000235 6 7 0.000000686 -0.000000494 0.000000562 7 7 -0.000000083 -0.000000399 0.000000080 8 7 0.000000345 -0.000000564 0.000000343 9 7 -0.000000254 -0.000000206 -0.000000113 10 7 -0.000000510 -0.000000250 -0.000000005 11 6 0.000000328 -0.000000040 0.000000016 12 6 0.000000898 -0.000000600 0.000000453 13 6 0.000000208 -0.000000871 0.000000446 14 6 0.000000134 -0.000000197 0.000000014 15 6 0.000000346 0.000000204 0.000000135 16 6 0.000000398 0.000000855 -0.000000172 17 6 0.000000864 0.000001498 -0.000000142 18 6 0.000001365 0.000001239 0.000000096 19 6 0.000001574 0.000000621 0.000000381 20 6 0.000001162 0.000000302 0.000000294 21 6 -0.000000039 -0.000000333 0.000000135 22 6 -0.000000257 -0.000000086 -0.000000106 23 6 -0.000001231 0.000000074 -0.000000446 24 6 -0.000000722 -0.000000055 -0.000000269 25 6 -0.000000688 -0.000000126 -0.000000205 26 6 -0.000001177 0.000000044 -0.000000389 27 6 -0.000001101 -0.000000075 -0.000000491 28 6 -0.000000537 -0.000000189 -0.000000240 29 6 -0.000000079 -0.000000383 0.000000044 30 6 -0.000000142 -0.000000208 0.000000091 31 6 -0.000000515 -0.000000308 -0.000000154 32 1 0.000000024 0.000000100 0.000000022 33 1 0.000001229 -0.000000889 0.000000762 34 1 -0.000000154 0.000000983 -0.000000362 35 1 0.000001596 0.000001640 0.000000077 36 1 0.000000400 -0.000000638 0.000000310 37 1 -0.000001661 0.000000272 -0.000000728 38 1 -0.000001611 0.000000206 -0.000000685 39 1 -0.000001506 0.000000108 -0.000000609 40 1 0.000000319 -0.000000490 0.000000295 41 1 0.000000217 -0.000000408 0.000000238 42 1 0.000000620 -0.000001015 0.000000559 43 1 -0.000000199 -0.000001177 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000032 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= -1.14D-11 DEPred=-3.38D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00263 0.00397 0.00617 0.00912 Eigenvalues --- 0.01235 0.01424 0.01568 0.01673 0.01829 Eigenvalues --- 0.01889 0.01984 0.02005 0.02053 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02269 0.02362 0.02450 Eigenvalues --- 0.02491 0.02560 0.02597 0.02645 0.02834 Eigenvalues --- 0.03207 0.03837 0.04713 0.05349 0.05685 Eigenvalues --- 0.05753 0.05954 0.06644 0.06823 0.07603 Eigenvalues --- 0.08080 0.08528 0.09237 0.10339 0.12500 Eigenvalues --- 0.13151 0.14666 0.15593 0.15827 0.15898 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16098 Eigenvalues --- 0.16524 0.17518 0.19490 0.20487 0.21268 Eigenvalues --- 0.22020 0.22589 0.22885 0.22968 0.23978 Eigenvalues --- 0.24100 0.24314 0.24402 0.24717 0.24996 Eigenvalues --- 0.25417 0.25855 0.26240 0.27464 0.28823 Eigenvalues --- 0.29318 0.29859 0.30955 0.31910 0.32550 Eigenvalues --- 0.33199 0.34313 0.34423 0.34975 0.35155 Eigenvalues --- 0.35295 0.35359 0.35390 0.35449 0.35475 Eigenvalues --- 0.35537 0.35638 0.35779 0.35814 0.36000 Eigenvalues --- 0.36048 0.36271 0.36965 0.40907 0.42614 Eigenvalues --- 0.42767 0.43812 0.45160 0.46097 0.46729 Eigenvalues --- 0.46964 0.47880 0.48449 0.49565 0.50312 Eigenvalues --- 0.51621 0.51774 0.51870 0.53063 0.53993 Eigenvalues --- 0.54766 0.56849 0.57527 0.59212 0.60841 Eigenvalues --- 0.65082 0.68275 1.33032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.16845474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.10446154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 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-2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 0.00001 0.00001 -0.10103 D76 3.01426 0.00000 0.00000 0.00001 0.00001 3.01427 D77 1.23576 -0.00000 0.00000 0.00001 0.00001 1.23577 D78 -1.93212 0.00000 0.00000 0.00001 0.00001 -1.93211 D79 -2.69642 -0.00000 0.00000 0.00001 0.00001 -2.69641 D80 0.41888 0.00000 0.00000 0.00001 0.00001 0.41889 D81 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13151 -0.00000 0.00000 -0.00002 -0.00002 -3.13153 D86 0.01011 -0.00000 0.00000 -0.00002 -0.00002 0.01008 D87 0.01004 -0.00000 0.00000 -0.00002 -0.00002 0.01002 D88 -3.13153 -0.00000 0.00000 -0.00002 -0.00002 -3.13155 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000016 0.000004 NO Predicted change in Energy=-4.228864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714853 5.283719 7.309070 2 9 0 -1.130378 7.886305 3.768953 3 9 0 3.826257 9.716511 3.933258 4 8 0 3.137654 5.680848 4.877203 5 1 0 3.380826 5.430046 3.960010 6 7 0 5.335940 7.391616 0.973715 7 7 0 4.510252 5.992802 2.527540 8 7 0 5.002901 7.110392 3.114377 9 7 0 2.012582 7.549081 8.470225 10 7 0 -0.431838 9.366598 15.445776 11 6 0 4.730232 6.212089 1.245463 12 6 0 5.485289 7.930082 2.170487 13 6 0 4.930814 7.266223 4.557767 14 6 0 3.525329 6.992674 5.056351 15 6 0 2.377726 8.046679 4.914710 16 6 0 1.040003 7.523720 4.556927 17 6 0 0.084624 8.353351 4.103977 18 6 0 0.277539 9.784784 4.203534 19 6 0 1.553418 10.216484 4.185634 20 6 0 2.587018 9.398804 4.376362 21 6 0 3.030357 7.621053 6.288094 22 6 0 2.280756 6.932594 7.358756 23 6 0 1.075200 5.487418 8.887493 24 6 0 1.326189 6.745619 9.353970 25 6 0 0.940862 7.293135 10.667805 26 6 0 0.253364 6.519229 11.609346 27 6 0 -0.101853 7.047240 12.837603 28 6 0 0.228702 8.370374 13.146669 29 6 0 0.915495 9.153475 12.215196 30 6 0 1.265663 8.614951 10.988947 31 6 0 -0.136886 8.921823 14.418763 32 1 0 4.443818 5.496627 0.488042 33 1 0 5.924453 8.890477 2.396112 34 1 0 0.834949 6.468736 4.676350 35 1 0 -0.580580 10.403737 4.459123 36 1 0 3.635179 8.426710 6.690382 37 1 0 0.561182 4.674025 9.376910 38 1 0 -0.009954 5.491696 11.387311 39 1 0 -0.634241 6.439769 13.560123 40 1 0 1.171474 10.178993 12.455097 41 1 0 1.797510 9.215124 10.261742 42 1 0 5.269822 8.266257 4.808491 43 1 0 5.592501 6.534126 5.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845356 4.930350 4.201402 0.000000 5 H 3.743405 5.140104 4.309630 0.981466 0.000000 6 N 7.595540 7.061965 4.055019 4.795457 4.072860 7 N 5.583913 6.078089 4.038552 2.739024 1.908997 8 N 5.634131 6.216721 2.974377 2.937736 2.483905 9 N 2.562965 5.665146 5.345207 4.203081 5.167633 10 N 9.353297 11.790989 12.279734 11.748224 12.726180 11 C 6.835328 6.596799 4.508036 4.001007 3.130696 12 C 6.901048 6.806178 3.008501 4.230455 3.725767 13 C 4.673585 6.143678 2.759343 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960477 16 C 3.612108 2.337290 3.600070 2.810497 3.196753 17 C 4.727886 1.344100 3.985871 4.130513 4.408104 18 C 5.654186 2.403188 3.559650 5.047413 5.352890 19 C 5.840727 3.578564 2.340826 4.853871 5.128383 20 C 5.127901 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251101 2.401358 3.216102 22 C 1.743991 5.043023 4.676837 2.908478 3.875470 23 C 1.715246 6.067840 7.070926 4.513708 5.440523 24 C 2.543586 6.207117 6.667882 4.945360 5.920056 25 C 3.989726 7.227451 7.717018 6.399721 7.376925 26 C 4.706889 8.078081 9.050442 7.371822 8.335446 27 C 6.080715 9.165277 10.091700 8.702264 9.672436 28 C 6.768577 9.488044 9.982055 9.169494 10.147714 29 C 6.299528 8.782388 8.796592 8.416844 9.385620 30 C 4.984011 7.642005 7.586357 7.033258 8.001467 31 C 8.198321 10.746059 11.237609 10.595655 11.573777 32 H 7.349763 6.895404 5.482547 4.583092 3.631660 33 H 7.407198 7.256975 2.729025 4.921765 4.570601 34 H 3.018231 2.587543 4.477516 2.442040 2.841392 35 H 6.293314 2.667598 4.490993 6.025424 6.378044 36 H 3.734812 5.615809 3.049890 3.327898 4.061972 37 H 2.445127 6.680517 8.106832 5.281975 6.153435 38 H 4.432862 8.064049 9.387678 7.233584 8.164924 39 H 6.777194 9.909875 11.104486 9.497171 10.454782 40 H 7.123241 9.273836 8.937757 9.029044 9.979991 41 H 4.917423 7.245316 6.664602 6.578781 7.519676 42 H 5.271264 6.495195 2.225568 3.351894 3.511739 43 H 4.669687 6.972017 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631429 6.149761 0.000000 10 N 15.703769 14.236838 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203579 14.605111 13 C 3.609055 2.433165 1.453565 4.889112 12.317401 14 C 4.483902 2.892178 2.443018 3.775252 11.368151 15 C 4.971074 3.803243 3.318038 3.608687 10.979034 16 C 5.595707 4.301715 4.237493 4.032425 11.141344 17 C 6.188683 5.257711 5.168529 4.840247 11.398675 18 C 6.461146 5.924858 5.537841 5.119902 11.272360 19 C 5.709972 5.415869 4.763857 5.067898 11.465354 20 C 4.812836 4.326409 3.558922 4.528925 11.473728 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403193 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251468 1.377567 6.860779 25 C 10.644331 8.983057 8.578334 2.458343 5.386331 26 C 11.819910 10.043775 9.750490 3.742930 4.826511 27 C 13.055268 11.343753 10.981967 4.878183 3.505835 28 C 13.237169 11.694033 11.181565 5.072068 2.591268 29 C 12.207185 10.805683 10.183613 4.219299 3.506762 30 C 10.879732 9.433897 8.845308 2.835123 4.828024 31 C 14.596667 13.098711 12.549415 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129288 7.348260 14.523183 34 H 5.900859 4.283894 4.497032 4.116729 11.224210 35 H 7.498410 7.007419 6.620402 5.564394 11.036499 36 H 6.053453 4.900909 4.048600 2.563376 9.699533 37 H 10.039786 8.015497 8.055064 3.345832 7.735469 38 H 11.858806 9.958861 9.807667 4.102790 5.627077 39 H 13.963049 12.181275 11.888679 5.843227 3.487547 40 H 12.527345 11.279539 10.552022 4.848000 3.489234 41 H 10.105104 8.806827 8.111058 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119055 43 H 4.151259 2.777278 2.083056 5.069461 12.363634 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728993 4.147446 2.693470 1.564603 0.000000 16 C 5.128739 5.061699 3.899323 2.590035 1.480202 17 C 5.859844 5.751932 4.987317 3.820590 2.451459 18 C 6.429682 5.890150 5.302981 4.367072 2.817369 19 C 5.896773 4.974743 4.499926 3.878084 2.432918 20 C 4.954901 3.927214 3.173987 2.670632 1.470328 21 C 5.504805 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179170 3.870356 2.617946 2.687740 23 C 8.502060 8.398433 6.064358 4.790259 4.901979 24 C 8.810224 8.384718 6.022285 4.833920 4.743998 25 C 10.213153 9.657221 7.297466 6.185318 5.977500 26 C 11.293659 10.883731 8.494781 7.339731 7.187779 27 C 12.586668 12.074060 9.691820 8.585296 8.361783 28 C 12.905838 12.177936 9.853844 8.844154 8.514002 29 C 11.980776 11.102967 8.849900 7.920187 7.527297 30 C 10.616612 9.799975 7.524126 6.552371 6.201287 31 C 14.302703 13.513426 11.209900 10.236611 9.869963 32 H 1.080558 3.136397 4.464448 4.893998 5.510616 33 H 3.150224 1.079874 2.880671 4.053926 4.431095 34 H 5.197123 5.480926 4.174465 2.767139 2.219657 35 H 7.490143 6.939135 6.342648 5.371268 3.809837 36 H 5.979199 4.909073 2.751990 2.176829 2.208760 37 H 9.266447 9.315647 7.002665 5.729706 5.880974 38 H 11.218084 11.004239 8.614106 7.404879 7.356869 39 H 13.434294 13.015125 10.615803 9.482714 9.295013 40 H 12.411968 11.377161 9.218714 8.392539 7.928382 41 H 9.945470 8.984401 6.793464 5.917833 5.503878 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120760 4.175539 4.701413 4.624030 3.882094 23 C 4.785558 5.663641 6.406488 6.685824 6.159126 24 C 4.868158 5.629272 6.071505 6.229786 5.779762 25 C 6.116030 6.703807 6.959533 7.137207 6.835636 26 C 7.166897 7.728068 8.093855 8.394721 8.127358 27 C 8.372601 8.832718 9.065606 9.361655 9.184360 28 C 8.669411 9.043855 9.054424 9.244627 9.139890 29 C 7.830752 8.192827 8.061778 8.124703 8.018820 30 C 6.527831 6.990428 6.956056 6.995196 6.788716 31 C 10.029734 10.332813 10.259988 10.452282 10.416188 32 H 5.678987 6.343377 7.039251 6.656099 5.813237 33 H 5.513165 6.108101 5.996182 4.905775 3.913855 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393325 4.393463 3.716286 2.719980 37 H 5.619810 6.447353 7.277646 7.658508 7.171682 38 H 7.203172 7.825916 8.373763 8.753966 8.435826 39 H 9.221473 9.674567 9.978287 10.340719 10.172210 40 H 8.333597 8.617158 8.309200 8.278363 8.238835 41 H 5.998298 6.449395 6.271898 6.162905 5.940939 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344899 9.049777 9.480732 10.914473 33 H 5.013457 6.460469 8.788293 8.611401 9.788185 34 H 2.957257 3.082340 4.330639 4.711487 6.048833 35 H 4.911957 5.352004 6.820723 6.401337 7.109033 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206928 7.349722 43 H 3.055406 4.069637 6.033442 6.079960 7.350423 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647947 12.780756 11.405858 33 H 11.075547 12.195844 12.177296 11.026025 9.778396 34 H 6.957530 8.235187 8.702302 8.003031 6.681364 35 H 8.179887 9.038482 8.958959 7.997378 7.017618 36 H 6.266687 7.325071 7.300061 6.200680 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629518 9.736915 9.744174 8.637510 7.372442 43 H 8.475226 9.679319 9.902813 8.966644 7.654551 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093400 5.613453 6.080079 0.000000 35 H 10.079055 8.068072 6.990094 4.187498 0.000000 36 H 8.614028 6.907120 4.888415 3.966267 5.163310 37 H 6.629583 9.734655 9.760875 5.038968 7.636613 38 H 4.579474 11.774132 11.296484 6.834140 8.511965 39 H 2.673054 14.055444 13.177920 9.004487 9.926939 40 H 2.673625 13.260588 11.199743 8.624857 8.188760 41 H 4.594424 10.786815 8.888486 6.298078 6.382672 42 H 11.046247 5.198020 2.576386 4.787133 6.238435 43 H 11.257259 4.795942 3.547664 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509399 6.336590 4.950424 4.296916 0.000000 41 H 4.093072 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880039 10.713779 8.884007 43 H 3.190409 6.906007 8.539523 10.563601 9.380947 41 42 43 41 H 0.000000 42 H 6.534160 0.000000 43 H 6.999194 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140456463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000026 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2271 1511. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001151 -0.000000035 -0.000000510 2 9 0.000000636 0.000001981 -0.000000437 3 9 0.000001476 -0.000000216 0.000000548 4 8 -0.000000527 -0.000000111 -0.000000241 5 1 -0.000000524 -0.000000026 -0.000000150 6 7 0.000000915 -0.000000288 0.000000304 7 7 -0.000000039 -0.000000137 0.000000104 8 7 0.000000326 -0.000000634 0.000000214 9 7 -0.000000285 -0.000000271 0.000000215 10 7 -0.000000442 -0.000000337 -0.000000108 11 6 0.000000128 -0.000000357 0.000000265 12 6 0.000000817 -0.000000664 0.000000784 13 6 0.000000241 -0.000000792 0.000000243 14 6 0.000000022 -0.000000347 0.000000058 15 6 0.000000559 0.000000176 0.000000132 16 6 0.000000266 0.000000873 -0.000000162 17 6 0.000000667 0.000001355 -0.000000204 18 6 0.000001430 0.000001357 0.000000074 19 6 0.000001493 0.000000679 0.000000337 20 6 0.000001077 0.000000357 0.000000443 21 6 0.000000155 -0.000000229 0.000000075 22 6 -0.000000445 -0.000000109 0.000000048 23 6 -0.000001203 0.000000251 -0.000000511 24 6 -0.000000649 0.000000067 -0.000000392 25 6 -0.000000685 -0.000000100 -0.000000269 26 6 -0.000001107 0.000000065 -0.000000544 27 6 -0.000001104 -0.000000020 -0.000000372 28 6 -0.000000587 -0.000000214 -0.000000125 29 6 -0.000000102 -0.000000307 0.000000068 30 6 -0.000000186 -0.000000386 -0.000000016 31 6 -0.000000551 -0.000000225 -0.000000076 32 1 0.000000037 0.000000065 -0.000000063 33 1 0.000001235 -0.000000897 0.000000760 34 1 -0.000000157 0.000000935 -0.000000390 35 1 0.000001590 0.000001605 0.000000065 36 1 0.000000429 -0.000000557 0.000000395 37 1 -0.000001637 0.000000295 -0.000000751 38 1 -0.000001552 0.000000184 -0.000000656 39 1 -0.000001444 0.000000091 -0.000000581 40 1 0.000000292 -0.000000495 0.000000289 41 1 0.000000175 -0.000000401 0.000000214 42 1 0.000000602 -0.000001000 0.000000591 43 1 -0.000000189 -0.000001182 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000055 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 125 202 DE= 1.46D-11 DEPred=-4.23D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00239 0.00275 0.00393 0.00630 0.00912 Eigenvalues --- 0.01237 0.01426 0.01569 0.01673 0.01829 Eigenvalues --- 0.01888 0.01985 0.02002 0.02055 0.02121 Eigenvalues --- 0.02135 0.02148 0.02175 0.02185 0.02213 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02489 0.02560 0.02598 0.02644 0.02841 Eigenvalues --- 0.03218 0.03837 0.04647 0.05359 0.05685 Eigenvalues --- 0.05751 0.05953 0.06643 0.06821 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10325 0.12492 Eigenvalues --- 0.13144 0.14610 0.15592 0.15825 0.15898 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16097 Eigenvalues --- 0.16516 0.17518 0.19469 0.20478 0.21269 Eigenvalues --- 0.22019 0.22575 0.22885 0.22964 0.23979 Eigenvalues --- 0.24102 0.24313 0.24403 0.24716 0.24996 Eigenvalues --- 0.25416 0.25855 0.26234 0.27365 0.28804 Eigenvalues --- 0.29294 0.29862 0.30951 0.31908 0.32523 Eigenvalues --- 0.33199 0.34311 0.34419 0.34975 0.35157 Eigenvalues --- 0.35294 0.35348 0.35393 0.35443 0.35475 Eigenvalues --- 0.35540 0.35637 0.35776 0.35811 0.35997 Eigenvalues --- 0.36047 0.36264 0.36965 0.40880 0.42607 Eigenvalues --- 0.42767 0.43814 0.45130 0.46097 0.46695 Eigenvalues --- 0.46955 0.47877 0.48458 0.49568 0.50210 Eigenvalues --- 0.51622 0.51755 0.51874 0.53047 0.53992 Eigenvalues --- 0.54750 0.56773 0.57506 0.59189 0.60843 Eigenvalues --- 0.65075 0.68276 1.33022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.23200158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.38715834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 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2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 -0.00000 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2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 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-0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000036 0.000004 NO Predicted change in Energy=-2.500556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714796 5.283737 7.309052 2 9 0 -1.130373 7.886311 3.768898 3 9 0 3.826262 9.716511 3.933260 4 8 0 3.137640 5.680851 4.877204 5 1 0 3.380816 5.430048 3.960014 6 7 0 5.335976 7.391605 0.973735 7 7 0 4.510257 5.992801 2.527553 8 7 0 5.002907 7.110388 3.114394 9 7 0 2.012565 7.549085 8.470224 10 7 0 -0.431777 9.366575 15.445810 11 6 0 4.730255 6.212084 1.245478 12 6 0 5.485314 7.930072 2.170508 13 6 0 4.930807 7.266221 4.557782 14 6 0 3.525316 6.992676 5.056353 15 6 0 2.377717 8.046683 4.914700 16 6 0 1.039997 7.523726 4.556902 17 6 0 0.084625 8.353357 4.103938 18 6 0 0.277541 9.784790 4.203492 19 6 0 1.553421 10.216489 4.185607 20 6 0 2.587017 9.398807 4.376351 21 6 0 3.030334 7.621059 6.288091 22 6 0 2.280725 6.932603 7.358749 23 6 0 1.075152 5.487434 8.887479 24 6 0 1.326164 6.745627 9.353965 25 6 0 0.940854 7.293137 10.667808 26 6 0 0.253406 6.519213 11.609371 27 6 0 -0.101795 7.047219 12.837635 28 6 0 0.228728 8.370364 13.146687 29 6 0 0.915473 9.153481 12.215192 30 6 0 1.265624 8.614963 10.988936 31 6 0 -0.136841 8.921806 14.418789 32 1 0 4.443845 5.496623 0.488054 33 1 0 5.924482 8.890464 2.396137 34 1 0 0.834940 6.468743 4.676324 35 1 0 -0.580580 10.403745 4.459068 36 1 0 3.635154 8.426716 6.690383 37 1 0 0.561120 4.674046 9.376890 38 1 0 -0.009882 5.491669 11.387350 39 1 0 -0.634143 6.439734 13.560173 40 1 0 1.171427 10.179008 12.455082 41 1 0 1.797434 9.215149 10.261715 42 1 0 5.269814 8.266255 4.808509 43 1 0 5.592487 6.534123 5.027359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958502 5.286291 0.000000 4 O 2.845359 4.930348 4.201402 0.000000 5 H 3.743406 5.140096 4.309629 0.981466 0.000000 6 N 7.595544 7.061964 4.055023 4.795460 4.072863 7 N 5.583915 6.078077 4.038549 2.739024 1.908997 8 N 5.634135 6.216716 2.974376 2.937736 2.483906 9 N 2.562965 5.665179 5.345210 4.203080 5.167633 10 N 9.353297 11.791076 12.279745 11.748222 12.726178 11 C 6.835331 6.596791 4.508036 4.001008 3.130698 12 C 6.901053 6.806179 3.008507 4.230458 3.725770 13 C 4.673591 6.143675 2.759342 2.414721 2.476152 14 C 3.357545 4.912389 2.961618 1.379591 1.914326 15 C 3.715678 3.693951 2.418642 2.485166 2.960475 16 C 3.612096 2.337290 3.600070 2.810496 3.196748 17 C 4.727873 1.344100 3.985871 4.130512 4.408097 18 C 5.654174 2.403189 3.559650 5.047413 5.352885 19 C 5.840718 3.578564 2.340825 4.853871 5.128380 20 C 5.127895 4.059019 1.353881 3.791733 4.068722 21 C 2.869857 4.871157 3.251099 2.401358 3.216102 22 C 1.743991 5.043032 4.676836 2.908479 3.875471 23 C 1.715246 6.067852 7.070925 4.513709 5.440524 24 C 2.543586 6.207150 6.667885 4.945360 5.920056 25 C 3.989726 7.227503 7.717023 6.399720 7.376924 26 C 4.706889 8.078169 9.050452 7.371820 8.335445 27 C 6.080715 9.165372 10.091711 8.702262 9.672434 28 C 6.768577 9.488118 9.982063 9.169492 10.147713 29 C 6.299528 8.782431 8.796595 8.416844 9.385619 30 C 4.984011 7.642034 7.586358 7.033258 8.001466 31 C 8.198321 10.746141 11.237618 10.595653 11.573776 32 H 7.349765 6.895394 5.482546 4.583094 3.631661 33 H 7.407204 7.256981 2.729034 4.921767 4.570604 34 H 3.018219 2.587543 4.477516 2.442039 2.841386 35 H 6.293302 2.667598 4.490993 6.025424 6.378039 36 H 3.734815 5.615813 3.049888 3.327899 4.061972 37 H 2.445127 6.680521 8.106831 5.281977 6.153436 38 H 4.432862 8.064156 9.387691 7.233580 8.164922 39 H 6.777194 9.909990 11.104500 9.497168 10.454780 40 H 7.123241 9.273863 8.937757 9.029044 9.979991 41 H 4.917423 7.245311 6.664597 6.578782 7.519677 42 H 5.271269 6.495193 2.225566 3.351894 3.511741 43 H 4.669698 6.972014 3.800552 2.603247 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201659 6.631427 6.149757 0.000000 10 N 15.703771 14.236832 13.663454 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320801 2.198008 1.339970 7.203579 14.605106 13 C 3.609055 2.433165 1.453565 4.889105 12.317383 14 C 4.483905 2.892177 2.443018 3.775251 11.368148 15 C 4.971079 3.803239 3.318038 3.608697 10.979055 16 C 5.595711 4.301708 4.237491 4.032446 11.141387 17 C 6.188684 5.257701 5.168526 4.840275 11.398743 18 C 6.461148 5.924849 5.537838 5.119930 11.272433 19 C 5.709975 5.415862 4.763855 5.067918 11.465405 20 C 4.812840 4.326405 3.558921 4.528936 11.473755 21 C 5.797500 4.356953 3.771496 2.408888 9.944690 22 C 7.093211 5.403193 5.045436 1.298976 8.870312 23 C 9.187374 7.245964 7.168664 2.302879 7.767256 24 C 9.312580 7.570013 7.251465 1.377567 6.860779 25 C 10.644333 8.983054 8.578329 2.458342 5.386331 26 C 11.819913 10.043769 9.750481 3.742929 4.826511 27 C 13.055270 11.343748 10.981957 4.878183 3.505835 28 C 13.237171 11.694028 11.181557 5.072068 2.591268 29 C 12.207187 10.805680 10.183608 4.219299 3.506762 30 C 10.879734 9.433895 8.845306 2.835123 4.828024 31 C 14.596668 13.098706 12.549407 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592948 16.201317 33 H 2.148521 3.227035 2.129287 7.348260 14.523176 34 H 5.900861 4.283887 4.497030 4.116749 11.224252 35 H 7.498411 7.007410 6.620399 5.564428 11.036592 36 H 6.053454 4.900908 4.048600 2.563370 9.699523 37 H 10.039790 8.015498 8.055066 3.345831 7.735468 38 H 11.858808 9.958855 9.807655 4.102789 5.627077 39 H 13.963051 12.181268 11.888667 5.843227 3.487547 40 H 12.527346 11.279537 10.552020 4.848000 3.489235 41 H 10.105106 8.806827 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952995 12.119035 43 H 4.151257 2.777279 2.083056 5.069449 12.363602 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612258 1.516181 0.000000 15 C 4.728993 4.147450 2.693470 1.564603 0.000000 16 C 5.128737 5.061703 3.899322 2.590034 1.480202 17 C 5.859839 5.751935 4.987315 3.820589 2.451459 18 C 6.429677 5.890153 5.302980 4.367072 2.817369 19 C 5.896770 4.974747 4.499925 3.878084 2.432919 20 C 4.954901 3.927219 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179173 3.870355 2.617946 2.687742 23 C 8.502063 8.398435 6.064358 4.790259 4.901980 24 C 8.810225 8.384718 6.022279 4.833919 4.744006 25 C 10.213155 9.657220 7.297455 6.185317 5.977513 26 C 11.293661 10.883727 8.494763 7.339728 7.187801 27 C 12.586670 12.074055 9.691801 8.585293 8.361807 28 C 12.905839 12.177933 9.853829 8.844151 8.514020 29 C 11.980777 11.102966 8.849892 7.920186 7.527307 30 C 10.616612 9.799975 7.524121 6.552370 6.201293 31 C 14.302704 13.513421 11.209883 10.236608 9.869983 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079875 2.880670 4.053929 4.431102 34 H 5.197120 5.480928 4.174464 2.767138 2.219658 35 H 7.490137 6.939138 6.342648 5.371269 3.809837 36 H 5.979200 4.909075 2.751990 2.176830 2.208761 37 H 9.266450 9.315650 7.002666 5.729707 5.880973 38 H 11.218086 11.004234 8.614084 7.404875 7.356897 39 H 13.434295 13.015119 10.615780 9.482710 9.295041 40 H 12.411969 11.377161 9.218710 8.392538 7.928387 41 H 9.945470 8.984404 6.793467 5.917834 5.503873 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074942 3.652118 2.647955 22 C 3.120765 4.175546 4.701421 4.624035 3.882096 23 C 4.785563 5.663649 6.406496 6.685828 6.159127 24 C 4.868177 5.629299 6.071532 6.229804 5.779771 25 C 6.116058 6.703849 6.959576 7.137237 6.835651 26 C 7.166944 7.728137 8.093925 8.394769 8.127384 27 C 8.372651 8.832792 9.065684 9.361709 9.184389 28 C 8.669449 9.043913 9.054486 9.244670 9.139913 29 C 7.830773 8.192860 8.061814 8.124727 8.018832 30 C 6.527845 6.990450 6.956080 6.995212 6.788723 31 C 10.029775 10.332877 10.260056 10.452330 10.416213 32 H 5.678984 6.343370 7.039244 6.656094 5.813236 33 H 5.513173 6.108109 5.996190 4.905785 3.913864 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478789 4.393328 4.393468 3.716288 2.719981 37 H 5.619811 6.447356 7.277648 7.658508 7.171681 38 H 7.203230 7.826000 8.373847 8.754024 8.435859 39 H 9.221533 9.674656 9.978379 10.340783 10.172245 40 H 8.333609 8.617178 8.309223 8.278378 8.238841 41 H 5.998293 6.449389 6.271892 6.162898 5.940933 42 H 4.301860 5.233563 5.253073 4.242994 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727441 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344901 9.049780 9.480735 10.914476 33 H 5.013460 6.460472 8.788295 8.611401 9.788183 34 H 2.957259 3.082347 4.330646 4.711507 6.048861 35 H 4.911962 5.352013 6.820732 6.401369 7.109086 36 H 1.084771 2.124515 4.474396 3.905402 4.936006 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038078 2.672947 2.143075 42 H 2.760563 4.149338 6.477270 6.206920 7.349710 43 H 3.055406 4.069636 6.033441 6.079949 7.350405 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928502 13.250635 13.647951 12.780759 11.405860 33 H 11.075541 12.195837 12.177291 11.026023 9.778397 34 H 6.957576 8.235236 8.702339 8.003052 6.681379 35 H 8.179973 9.038578 8.959037 7.997424 7.017648 36 H 6.266676 7.325060 7.300053 6.200675 4.911992 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629498 9.736894 9.744157 8.637501 7.372436 43 H 8.475193 9.679284 9.902786 8.966630 7.654544 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464204 4.165480 0.000000 34 H 10.093439 5.613450 6.080084 0.000000 35 H 10.079142 8.068064 6.990103 4.187498 0.000000 36 H 8.614019 6.907120 4.888418 3.966269 5.163315 37 H 6.629583 9.734659 9.760878 5.038971 7.636616 38 H 4.579474 11.774139 11.296477 6.834198 8.512067 39 H 2.673054 14.055451 13.177910 9.004544 9.927052 40 H 2.673625 13.260589 11.199743 8.624870 8.188790 41 H 4.594424 10.786815 8.888491 6.298075 6.382666 42 H 11.046228 5.198020 2.576386 4.787132 6.238436 43 H 11.257229 4.795943 3.547659 4.770928 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630406 2.244215 0.000000 39 H 8.328806 4.695334 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093074 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880015 10.713753 8.884001 43 H 3.190409 6.906009 8.539481 10.563558 9.380940 41 42 43 41 H 0.000000 42 H 6.534163 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196593 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0131578257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000060 0.000038 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1973 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2258 208. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001014 0.000000261 -0.000000443 2 9 0.000000595 0.000001986 -0.000000416 3 9 0.000001329 -0.000000242 0.000000642 4 8 -0.000000664 -0.000000047 -0.000000016 5 1 -0.000000439 -0.000000053 -0.000000289 6 7 0.000000647 -0.000000539 0.000000552 7 7 -0.000000058 -0.000000380 0.000000101 8 7 0.000000304 -0.000000604 0.000000422 9 7 -0.000000237 -0.000000238 -0.000000189 10 7 -0.000000531 -0.000000220 0.000000039 11 6 0.000000357 0.000000024 -0.000000025 12 6 0.000000901 -0.000000629 0.000000422 13 6 0.000000223 -0.000000881 0.000000429 14 6 0.000000196 -0.000000148 0.000000002 15 6 0.000000397 0.000000233 0.000000167 16 6 0.000000396 0.000000833 -0.000000194 17 6 0.000000743 0.000001585 -0.000000210 18 6 0.000001289 0.000001169 0.000000130 19 6 0.000001600 0.000000617 0.000000397 20 6 0.000001211 0.000000315 0.000000253 21 6 -0.000000051 -0.000000380 0.000000184 22 6 -0.000000225 -0.000000017 -0.000000152 23 6 -0.000001279 0.000000011 -0.000000406 24 6 -0.000000720 -0.000000068 -0.000000267 25 6 -0.000000702 -0.000000150 -0.000000189 26 6 -0.000001202 0.000000021 -0.000000327 27 6 -0.000001110 -0.000000095 -0.000000537 28 6 -0.000000543 -0.000000153 -0.000000211 29 6 -0.000000075 -0.000000406 0.000000025 30 6 -0.000000131 -0.000000136 0.000000117 31 6 -0.000000494 -0.000000348 -0.000000215 32 1 0.000000023 0.000000104 0.000000029 33 1 0.000001239 -0.000000863 0.000000757 34 1 -0.000000165 0.000000956 -0.000000351 35 1 0.000001612 0.000001624 0.000000068 36 1 0.000000397 -0.000000646 0.000000296 37 1 -0.000001657 0.000000276 -0.000000725 38 1 -0.000001606 0.000000214 -0.000000683 39 1 -0.000001507 0.000000105 -0.000000617 40 1 0.000000324 -0.000000488 0.000000289 41 1 0.000000226 -0.000000410 0.000000240 42 1 0.000000614 -0.000001025 0.000000555 43 1 -0.000000212 -0.000001169 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000047 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= -4.55D-11 DEPred=-2.50D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00239 0.00275 0.00393 0.00630 0.00912 Eigenvalues --- 0.01237 0.01426 0.01569 0.01673 0.01829 Eigenvalues --- 0.01888 0.01985 0.02002 0.02055 0.02121 Eigenvalues --- 0.02135 0.02148 0.02175 0.02185 0.02213 Eigenvalues --- 0.02228 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02489 0.02560 0.02598 0.02644 0.02841 Eigenvalues --- 0.03218 0.03837 0.04647 0.05359 0.05685 Eigenvalues --- 0.05751 0.05953 0.06643 0.06821 0.07602 Eigenvalues --- 0.08081 0.08525 0.09236 0.10325 0.12492 Eigenvalues --- 0.13144 0.14610 0.15592 0.15825 0.15898 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16097 Eigenvalues --- 0.16516 0.17518 0.19469 0.20478 0.21269 Eigenvalues --- 0.22019 0.22575 0.22885 0.22964 0.23979 Eigenvalues --- 0.24102 0.24313 0.24403 0.24716 0.24996 Eigenvalues --- 0.25416 0.25855 0.26234 0.27365 0.28804 Eigenvalues --- 0.29294 0.29862 0.30951 0.31908 0.32523 Eigenvalues --- 0.33199 0.34311 0.34419 0.34975 0.35157 Eigenvalues --- 0.35294 0.35348 0.35393 0.35443 0.35475 Eigenvalues --- 0.35540 0.35637 0.35776 0.35811 0.35997 Eigenvalues --- 0.36047 0.36264 0.36965 0.40880 0.42607 Eigenvalues --- 0.42767 0.43814 0.45130 0.46097 0.46695 Eigenvalues --- 0.46955 0.47877 0.48458 0.49568 0.50210 Eigenvalues --- 0.51622 0.51755 0.51874 0.53047 0.53992 Eigenvalues --- 0.54750 0.56773 0.57506 0.59189 0.60843 Eigenvalues --- 0.65075 0.68276 1.33022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.73578736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.38715838D-03 Skip linear search -- no minimum in search direction. 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 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 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2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 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-2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06716 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 -0.00000 0.00000 0.00001 0.00001 -0.10104 D76 3.01424 0.00000 0.00000 0.00002 0.00002 3.01426 D77 1.23575 0.00000 0.00000 0.00001 0.00001 1.23577 D78 -1.93213 0.00000 0.00000 0.00002 0.00002 -1.93212 D79 -2.69643 -0.00000 0.00000 0.00001 0.00001 -2.69641 D80 0.41887 0.00000 0.00000 0.00001 0.00001 0.41889 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13148 -0.00000 0.00000 -0.00003 -0.00003 -3.13150 D86 0.01014 -0.00000 0.00000 -0.00003 -0.00003 0.01011 D87 0.01007 -0.00000 0.00000 -0.00003 -0.00003 0.01005 D88 -3.13150 -0.00000 0.00000 -0.00002 -0.00002 -3.13152 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.652618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714832 5.283725 7.309063 2 9 0 -1.130377 7.886314 3.768938 3 9 0 3.826261 9.716511 3.933258 4 8 0 3.137647 5.680850 4.877202 5 1 0 3.380821 5.430047 3.960011 6 7 0 5.335953 7.391609 0.973721 7 7 0 4.510253 5.992799 2.527545 8 7 0 5.002903 7.110388 3.114383 9 7 0 2.012577 7.549082 8.470225 10 7 0 -0.431820 9.366590 15.445786 11 6 0 4.730241 6.212084 1.245468 12 6 0 5.485298 7.930076 2.170494 13 6 0 4.930812 7.266221 4.557771 14 6 0 3.525324 6.992674 5.056351 15 6 0 2.377723 8.046682 4.914707 16 6 0 1.040001 7.523726 4.556919 17 6 0 0.084625 8.353358 4.103966 18 6 0 0.277542 9.784791 4.203524 19 6 0 1.553422 10.216488 4.185627 20 6 0 2.587020 9.398806 4.376359 21 6 0 3.030349 7.621055 6.288093 22 6 0 2.280745 6.932597 7.358753 23 6 0 1.075183 5.487424 8.887488 24 6 0 1.326181 6.745622 9.353968 25 6 0 0.940860 7.293135 10.667806 26 6 0 0.253387 6.519219 11.609358 27 6 0 -0.101825 7.047229 12.837617 28 6 0 0.228709 8.370370 13.146674 29 6 0 0.915477 9.153480 12.215190 30 6 0 1.265641 8.614957 10.988939 31 6 0 -0.136873 8.921817 14.418771 32 1 0 4.443828 5.496622 0.488046 33 1 0 5.924463 8.890469 2.396120 34 1 0 0.834944 6.468742 4.676341 35 1 0 -0.580576 10.403746 4.459110 36 1 0 3.635172 8.426711 6.690382 37 1 0 0.561158 4.674032 9.376901 38 1 0 -0.009913 5.491680 11.387331 39 1 0 -0.634193 6.439751 13.560146 40 1 0 1.171441 10.179004 12.455084 41 1 0 1.797467 9.215138 10.261726 42 1 0 5.269820 8.266254 4.808497 43 1 0 5.592495 6.534122 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234613 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140104 4.309629 0.981466 0.000000 6 N 7.595541 7.061968 4.055021 4.795457 4.072860 7 N 5.583913 6.078089 4.038552 2.739024 1.908996 8 N 5.634132 6.216721 2.974377 2.937736 2.483904 9 N 2.562965 5.665155 5.345210 4.203081 5.167633 10 N 9.353297 11.791013 12.279740 11.748223 12.726180 11 C 6.835329 6.596801 4.508037 4.001007 3.130695 12 C 6.901049 6.806181 3.008503 4.230456 3.725767 13 C 4.673587 6.143678 2.759342 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715682 3.693951 2.418643 2.485166 2.960478 16 C 3.612104 2.337290 3.600070 2.810497 3.196754 17 C 4.727882 1.344100 3.985871 4.130513 4.408104 18 C 5.654182 2.403188 3.559650 5.047413 5.352891 19 C 5.840724 3.578564 2.340826 4.853871 5.128383 20 C 5.127899 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043025 4.676838 2.908478 3.875471 23 C 1.715246 6.067843 7.070927 4.513709 5.440523 24 C 2.543586 6.207127 6.667885 4.945360 5.920056 25 C 3.989726 7.227466 7.717022 6.399721 7.376925 26 C 4.706889 8.078115 9.050448 7.371821 8.335446 27 C 6.080715 9.165311 10.091707 8.702263 9.672435 28 C 6.768577 9.488064 9.982060 9.169493 10.147714 29 C 6.299528 8.782392 8.796594 8.416844 9.385620 30 C 4.984011 7.642005 7.586358 7.033258 8.001467 31 C 8.198321 10.746081 11.237614 10.595654 11.573777 32 H 7.349763 6.895407 5.482547 4.583092 3.631660 33 H 7.407200 7.256978 2.729027 4.921765 4.570601 34 H 3.018227 2.587543 4.477516 2.442040 2.841392 35 H 6.293309 2.667598 4.490993 6.025424 6.378044 36 H 3.734813 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680517 8.106833 5.281976 6.153435 38 H 4.432862 8.064096 9.387686 7.233582 8.164923 39 H 6.777193 9.909920 11.104494 9.497169 10.454781 40 H 7.123241 9.273830 8.937757 9.029045 9.979991 41 H 4.917423 7.245298 6.664600 6.578782 7.519677 42 H 5.271266 6.495195 2.225567 3.351894 3.511739 43 H 4.669690 6.972017 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236837 13.663461 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889110 12.317396 14 C 4.483903 2.892178 2.443018 3.775252 11.368150 15 C 4.971077 3.803243 3.318038 3.608690 10.979040 16 C 5.595710 4.301715 4.237494 4.032432 11.141356 17 C 6.188686 5.257711 5.168530 4.840255 11.398694 18 C 6.461150 5.924859 5.537842 5.119910 11.272380 19 C 5.709976 5.415869 4.763858 5.067904 11.465369 20 C 4.812839 4.326410 3.558923 4.528929 11.473737 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644332 8.983056 8.578332 2.458343 5.386331 26 C 11.819911 10.043772 9.750486 3.742930 4.826511 27 C 13.055269 11.343751 10.981964 4.878183 3.505835 28 C 13.237171 11.694031 11.181563 5.072068 2.591268 29 C 12.207187 10.805683 10.183613 4.219299 3.506762 30 C 10.879734 9.433897 8.845309 2.835123 4.828024 31 C 14.596668 13.098710 12.549413 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129288 7.348260 14.523182 34 H 5.900861 4.283894 4.497033 4.116735 11.224222 35 H 7.498414 7.007420 6.620403 5.564404 11.036524 36 H 6.053454 4.900909 4.048601 2.563374 9.699531 37 H 10.039787 8.015497 8.055064 3.345832 7.735468 38 H 11.858806 9.958858 9.807661 4.102789 5.627077 39 H 13.963050 12.181272 11.888674 5.843227 3.487547 40 H 12.527347 11.279540 10.552024 4.848000 3.489234 41 H 10.105106 8.806829 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119050 43 H 4.151259 2.777278 2.083056 5.069456 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564603 0.000000 16 C 5.128741 5.061701 3.899323 2.590035 1.480202 17 C 5.859847 5.751935 4.987317 3.820590 2.451459 18 C 6.429685 5.890153 5.302981 4.367072 2.817369 19 C 5.896776 4.974746 4.499926 3.878084 2.432918 20 C 4.954903 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687741 23 C 8.502061 8.398433 6.064358 4.790259 4.901979 24 C 8.810224 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297462 6.185318 5.977504 26 C 11.293660 10.883730 8.494774 7.339730 7.187788 27 C 12.586669 12.074058 9.691813 8.585295 8.361792 28 C 12.905839 12.177936 9.853840 8.844153 8.514007 29 C 11.980777 11.102968 8.849899 7.920187 7.527299 30 C 10.616613 9.799977 7.524127 6.552372 6.201287 31 C 14.302704 13.513425 11.209895 10.236611 9.869969 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053927 4.431097 34 H 5.197124 5.480927 4.174465 2.767139 2.219658 35 H 7.490146 6.939138 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002665 5.729707 5.880974 38 H 11.218085 11.004236 8.614096 7.404877 7.356882 39 H 13.434294 13.015123 10.615794 9.482713 9.295025 40 H 12.411970 11.377163 9.218716 8.392540 7.928380 41 H 9.945471 8.984405 6.793469 5.917835 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120761 4.175541 4.701415 4.624031 3.882095 23 C 4.785560 5.663644 6.406490 6.685825 6.159127 24 C 4.868164 5.629280 6.071513 6.229791 5.779766 25 C 6.116039 6.703820 6.959546 7.137217 6.835641 26 C 7.166916 7.728095 8.093882 8.394740 8.127369 27 C 8.372620 8.832745 9.065635 9.361676 9.184372 28 C 8.669422 9.043871 9.054441 9.244640 9.139898 29 C 7.830754 8.192830 8.061781 8.124705 8.018822 30 C 6.527831 6.990427 6.956055 6.995196 6.788716 31 C 10.029746 10.332831 10.260007 10.452296 10.416196 32 H 5.678989 6.343380 7.039254 6.656101 5.813239 33 H 5.513168 6.108104 5.996185 4.905779 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393326 4.393464 3.716286 2.719981 37 H 5.619810 6.447353 7.277646 7.658507 7.171682 38 H 7.203198 7.825953 8.373800 8.753992 8.435842 39 H 9.221497 9.674602 9.978323 10.340745 10.172225 40 H 8.333594 8.617153 8.309194 8.278359 8.238833 41 H 5.998287 6.449380 6.271881 6.162892 5.940932 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049777 9.480733 10.914474 33 H 5.013458 6.460470 8.788294 8.611401 9.788185 34 H 2.957258 3.082343 4.330641 4.711493 6.048842 35 H 4.911958 5.352005 6.820725 6.401346 7.109048 36 H 1.084771 2.124516 4.474397 3.905406 4.936011 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206926 7.349718 43 H 3.055405 4.069636 6.033440 6.079955 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647949 12.780758 11.405859 33 H 11.075545 12.195842 12.177296 11.026026 9.778398 34 H 6.957548 8.235205 8.702313 8.003034 6.681364 35 H 8.179920 9.038517 8.958980 7.997382 7.017616 36 H 6.266683 7.325067 7.300059 6.200680 4.911996 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629510 9.736907 9.744169 8.637510 7.372443 43 H 8.475211 9.679304 9.902804 8.966642 7.654552 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093411 5.613455 6.080081 0.000000 35 H 10.079079 8.068075 6.990098 4.187498 0.000000 36 H 8.614026 6.907120 4.888417 3.966268 5.163310 37 H 6.629583 9.734656 9.760876 5.038969 7.636612 38 H 4.579474 11.774135 11.296481 6.834166 8.512009 39 H 2.673054 14.055446 13.177916 9.004510 9.926983 40 H 2.673625 13.260589 11.199746 8.624855 8.188753 41 H 4.594424 10.786816 8.888491 6.298069 6.382651 42 H 11.046242 5.198020 2.576386 4.787132 6.238435 43 H 11.257249 4.795942 3.547663 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630413 2.244214 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880028 10.713769 8.884010 43 H 3.190408 6.906007 8.539503 10.563582 9.380949 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999203 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137020738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000032 -0.000019 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1156 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001070 0.000000260 -0.000000448 2 9 0.000000428 0.000001931 -0.000000514 3 9 0.000001380 -0.000000195 0.000000588 4 8 -0.000000489 -0.000000061 -0.000000220 5 1 -0.000000540 -0.000000026 -0.000000137 6 7 0.000000841 -0.000000385 0.000000615 7 7 -0.000000184 -0.000000465 0.000000024 8 7 0.000000416 -0.000000474 0.000000315 9 7 -0.000000097 -0.000000140 -0.000000101 10 7 -0.000000432 -0.000000345 -0.000000120 11 6 0.000000264 -0.000000124 0.000000093 12 6 0.000000892 -0.000000593 0.000000358 13 6 0.000000177 -0.000000795 0.000000472 14 6 -0.000000147 -0.000000335 0.000000167 15 6 0.000000336 0.000000232 0.000000036 16 6 0.000000430 0.000000905 -0.000000108 17 6 0.000001005 0.000001215 -0.000000051 18 6 0.000001229 0.000001292 0.000000030 19 6 0.000001621 0.000000955 0.000000282 20 6 0.000001238 -0.000000005 0.000000542 21 6 0.000000084 -0.000000265 0.000000154 22 6 -0.000000335 -0.000000212 -0.000000218 23 6 -0.000001225 0.000000112 -0.000000598 24 6 -0.000000823 -0.000000121 -0.000000149 25 6 -0.000000697 -0.000000064 -0.000000231 26 6 -0.000001161 0.000000023 -0.000000454 27 6 -0.000001072 0.000000029 -0.000000386 28 6 -0.000000574 -0.000000220 -0.000000141 29 6 -0.000000137 -0.000000349 0.000000109 30 6 -0.000000176 -0.000000273 0.000000028 31 6 -0.000000552 -0.000000230 -0.000000094 32 1 0.000000037 0.000000077 0.000000004 33 1 0.000001215 -0.000000944 0.000000787 34 1 -0.000000151 0.000001092 -0.000000409 35 1 0.000001567 0.000001642 0.000000061 36 1 0.000000389 -0.000000611 0.000000358 37 1 -0.000001653 0.000000288 -0.000000715 38 1 -0.000001544 0.000000172 -0.000000668 39 1 -0.000001438 0.000000085 -0.000000592 40 1 0.000000296 -0.000000497 0.000000276 41 1 0.000000191 -0.000000384 0.000000190 42 1 0.000000615 -0.000000998 0.000000561 43 1 -0.000000157 -0.000001200 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000070 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 125 204 DE= 4.27D-11 DEPred=-7.65D-12 R=-5.59D+00 Trust test=-5.59D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00317 0.00390 0.00643 0.00913 Eigenvalues --- 0.01237 0.01428 0.01570 0.01674 0.01829 Eigenvalues --- 0.01887 0.01986 0.02000 0.02056 0.02121 Eigenvalues --- 0.02136 0.02147 0.02174 0.02185 0.02213 Eigenvalues --- 0.02229 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02486 0.02559 0.02598 0.02644 0.02846 Eigenvalues --- 0.03240 0.03836 0.04575 0.05372 0.05686 Eigenvalues --- 0.05749 0.05953 0.06642 0.06821 0.07601 Eigenvalues --- 0.08081 0.08520 0.09235 0.10339 0.12492 Eigenvalues --- 0.13126 0.14580 0.15582 0.15826 0.15895 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16096 Eigenvalues --- 0.16510 0.17518 0.19472 0.20475 0.21276 Eigenvalues --- 0.22018 0.22551 0.22884 0.22974 0.23981 Eigenvalues --- 0.24104 0.24313 0.24402 0.24713 0.24997 Eigenvalues --- 0.25417 0.25855 0.26234 0.27343 0.28746 Eigenvalues --- 0.29285 0.29859 0.30867 0.31909 0.32455 Eigenvalues --- 0.33199 0.34306 0.34421 0.34975 0.35147 Eigenvalues --- 0.35290 0.35350 0.35388 0.35444 0.35474 Eigenvalues --- 0.35533 0.35639 0.35767 0.35815 0.35981 Eigenvalues --- 0.36018 0.36252 0.36962 0.40866 0.42615 Eigenvalues --- 0.42767 0.43783 0.45079 0.46094 0.46665 Eigenvalues --- 0.46953 0.47893 0.48450 0.49570 0.50051 Eigenvalues --- 0.51605 0.51633 0.51827 0.53039 0.53978 Eigenvalues --- 0.54689 0.56653 0.57463 0.59161 0.60839 Eigenvalues --- 0.65039 0.68276 1.33004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.80622587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.43118882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14873 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86200 D48 0.29381 -0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26755 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30849 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81888 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05222 -0.00000 0.00000 -0.00001 -0.00001 3.05221 D55 -2.50199 0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00001 -0.00001 1.21319 D58 -2.06715 -0.00000 0.00000 -0.00001 -0.00001 -2.06716 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31512 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 -0.00002 -0.00002 -0.10106 D76 3.01426 -0.00000 0.00000 -0.00002 -0.00002 3.01423 D77 1.23577 0.00000 0.00000 -0.00002 -0.00002 1.23575 D78 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-0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.971275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714775 5.283743 7.309046 2 9 0 -1.130369 7.886316 3.768872 3 9 0 3.826268 9.716511 3.933269 4 8 0 3.137632 5.680852 4.877205 5 1 0 3.380811 5.430049 3.960015 6 7 0 5.335987 7.391603 0.973743 7 7 0 4.510258 5.992800 2.527557 8 7 0 5.002908 7.110385 3.114401 9 7 0 2.012559 7.549086 8.470224 10 7 0 -0.431754 9.366567 15.445822 11 6 0 4.730262 6.212083 1.245484 12 6 0 5.485321 7.930069 2.170517 13 6 0 4.930803 7.266218 4.557789 14 6 0 3.525310 6.992676 5.056355 15 6 0 2.377713 8.046686 4.914696 16 6 0 1.039995 7.523730 4.556893 17 6 0 0.084628 8.353361 4.103918 18 6 0 0.277545 9.784794 4.203469 19 6 0 1.553425 10.216492 4.185594 20 6 0 2.587019 9.398808 4.376348 21 6 0 3.030325 7.621061 6.288090 22 6 0 2.280713 6.932606 7.358746 23 6 0 1.075135 5.487439 8.887475 24 6 0 1.326155 6.745629 9.353965 25 6 0 0.940852 7.293137 10.667810 26 6 0 0.253426 6.519205 11.609383 27 6 0 -0.101769 7.047209 12.837650 28 6 0 0.228738 8.370359 13.146694 29 6 0 0.915460 9.153485 12.215190 30 6 0 1.265606 8.614969 10.988931 31 6 0 -0.136825 8.921800 14.418800 32 1 0 4.443853 5.496622 0.488058 33 1 0 5.924491 8.890459 2.396148 34 1 0 0.834935 6.468748 4.676316 35 1 0 -0.580578 10.403751 4.459035 36 1 0 3.635145 8.426717 6.690383 37 1 0 0.561098 4.674053 9.376883 38 1 0 -0.009847 5.491656 11.387369 39 1 0 -0.634098 6.439717 13.560196 40 1 0 1.171402 10.179017 12.455074 41 1 0 1.797398 9.215161 10.261703 42 1 0 5.269812 8.266250 4.808517 43 1 0 5.592480 6.534118 5.027367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958498 5.286293 0.000000 4 O 2.845359 4.930346 4.201402 0.000000 5 H 3.743406 5.140091 4.309630 0.981466 0.000000 6 N 7.595545 7.061957 4.055027 4.795461 4.072865 7 N 5.583916 6.078070 4.038551 2.739025 1.908998 8 N 5.634136 6.216710 2.974377 2.937737 2.483907 9 N 2.562965 5.665195 5.345206 4.203079 5.167632 10 N 9.353297 11.791115 12.279743 11.748221 12.726178 11 C 6.835332 6.596782 4.508039 4.001009 3.130699 12 C 6.901053 6.806174 3.008509 4.230458 3.725771 13 C 4.673592 6.143673 2.759340 2.414720 2.476152 14 C 3.357545 4.912388 2.961617 1.379591 1.914326 15 C 3.715676 3.693950 2.418642 2.485167 2.960475 16 C 3.612093 2.337290 3.600071 2.810495 3.196746 17 C 4.727872 1.344100 3.985871 4.130510 4.408093 18 C 5.654175 2.403188 3.559650 5.047411 5.352882 19 C 5.840719 3.578565 2.340825 4.853871 5.128378 20 C 5.127893 4.059018 1.353881 3.791732 4.068721 21 C 2.869856 4.871159 3.251095 2.401358 3.216101 22 C 1.743991 5.043039 4.676832 2.908478 3.875470 23 C 1.715246 6.067862 7.070922 4.513709 5.440523 24 C 2.543586 6.207169 6.667882 4.945359 5.920055 25 C 3.989726 7.227528 7.717020 6.399720 7.376924 26 C 4.706889 8.078211 9.050452 7.371818 8.335444 27 C 6.080716 9.165416 10.091711 8.702260 9.672433 28 C 6.768577 9.488152 9.982061 9.169491 10.147712 29 C 6.299528 8.782450 8.796591 8.416843 9.385619 30 C 4.984011 7.642047 7.586352 7.033258 8.001466 31 C 8.198322 10.746177 11.237616 10.595652 11.573775 32 H 7.349766 6.895384 5.482550 4.583095 3.631663 33 H 7.407204 7.256977 2.729037 4.921768 4.570605 34 H 3.018215 2.587542 4.477517 2.442038 2.841385 35 H 6.293305 2.667597 4.490993 6.025424 6.378036 36 H 3.734815 5.615815 3.049881 3.327898 4.061972 37 H 2.445127 6.680530 8.106828 5.281977 6.153436 38 H 4.432862 8.064209 9.387693 7.233578 8.164921 39 H 6.777194 9.910043 11.104502 9.497166 10.454778 40 H 7.123241 9.273874 8.937750 9.029044 9.979990 41 H 4.917424 7.245309 6.664588 6.578783 7.519677 42 H 5.271269 6.495193 2.225564 3.351894 3.511741 43 H 4.669699 6.972012 3.800550 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631426 6.149756 0.000000 10 N 15.703770 14.236831 13.663450 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605103 13 C 3.609055 2.433165 1.453565 4.889102 12.317377 14 C 4.483905 2.892177 2.443018 3.775250 11.368147 15 C 4.971079 3.803239 3.318038 3.608701 10.979062 16 C 5.595709 4.301706 4.237490 4.032454 11.141404 17 C 6.188678 5.257695 5.168521 4.840289 11.398773 18 C 6.461140 5.924842 5.537833 5.119947 11.272468 19 C 5.709969 5.415858 4.763852 5.067930 11.465429 20 C 4.812839 4.326404 3.558920 4.528940 11.473765 21 C 5.797500 4.356953 3.771496 2.408887 9.944689 22 C 7.093211 5.403193 5.045436 1.298976 8.870313 23 C 9.187374 7.245965 7.168664 2.302879 7.767257 24 C 9.312580 7.570013 7.251463 1.377567 6.860779 25 C 10.644333 8.983053 8.578327 2.458343 5.386331 26 C 11.819912 10.043768 9.750477 3.742930 4.826511 27 C 13.055270 11.343746 10.981953 4.878183 3.505835 28 C 13.237170 11.694027 11.181554 5.072068 2.591268 29 C 12.207186 10.805680 10.183607 4.219299 3.506762 30 C 10.879733 9.433895 8.845305 2.835124 4.828024 31 C 14.596668 13.098704 12.549403 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201319 33 H 2.148521 3.227035 2.129287 7.348258 14.523172 34 H 5.900862 4.283887 4.497030 4.116755 11.224265 35 H 7.498402 7.007403 6.620394 5.564450 11.036639 36 H 6.053453 4.900907 4.048600 2.563368 9.699521 37 H 10.039791 8.015499 8.055066 3.345831 7.735468 38 H 11.858808 9.958853 9.807650 4.102789 5.627077 39 H 13.963050 12.181266 11.888661 5.843227 3.487547 40 H 12.527346 11.279537 10.552020 4.848000 3.489235 41 H 10.105106 8.806828 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952991 12.119027 43 H 4.151257 2.777279 2.083055 5.069444 12.363591 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612258 1.516181 0.000000 15 C 4.728993 4.147451 2.693471 1.564603 0.000000 16 C 5.128735 5.061702 3.899321 2.590034 1.480201 17 C 5.859832 5.751930 4.987313 3.820588 2.451458 18 C 6.429668 5.890147 5.302979 4.367072 2.817369 19 C 5.896764 4.974743 4.499925 3.878085 2.432920 20 C 4.954899 3.927218 3.173986 2.670631 1.470327 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870354 2.617945 2.687743 23 C 8.502064 8.398435 6.064356 4.790259 4.901981 24 C 8.810226 8.384717 6.022276 4.833919 4.744009 25 C 10.213155 9.657218 7.297451 6.185316 5.977518 26 C 11.293661 10.883724 8.494755 7.339726 7.187811 27 C 12.586670 12.074052 9.691793 8.585291 8.361816 28 C 12.905839 12.177930 9.853824 8.844150 8.514026 29 C 11.980777 11.102965 8.849890 7.920185 7.527310 30 C 10.616613 9.799975 7.524120 6.552370 6.201294 31 C 14.302704 13.513419 11.209877 10.236607 9.869990 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053930 4.431103 34 H 5.197120 5.480929 4.174464 2.767138 2.219657 35 H 7.490128 6.939132 6.342648 5.371270 3.809838 36 H 5.979199 4.909073 2.751990 2.176829 2.208760 37 H 9.266451 9.315650 7.002665 5.729706 5.880974 38 H 11.218087 11.004230 8.614073 7.404872 7.356909 39 H 13.434296 13.015115 10.615770 9.482708 9.295053 40 H 12.411969 11.377160 9.218710 8.392538 7.928387 41 H 9.945470 8.984404 6.793471 5.917835 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181471 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725644 2.347880 1.331656 0.000000 21 C 2.639684 3.739518 4.074946 3.652121 2.647954 22 C 3.120768 4.175552 4.701429 4.624041 3.882097 23 C 4.785568 5.663658 6.406506 6.685835 6.159128 24 C 4.868186 5.629314 6.071549 6.229816 5.779775 25 C 6.116070 6.703870 6.959600 7.137253 6.835657 26 C 7.166965 7.728171 8.093962 8.394795 8.127396 27 C 8.372672 8.832828 9.065723 9.361736 9.184401 28 C 8.669464 9.043940 9.054517 9.244692 9.139921 29 C 7.830781 8.192875 8.061833 8.124740 8.018836 30 C 6.527849 6.990461 6.956094 6.995221 6.788725 31 C 10.029791 10.332906 10.260090 10.452353 10.416223 32 H 5.678981 6.343362 7.039234 6.656088 5.813234 33 H 5.513172 6.108105 5.996186 4.905781 3.913864 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478789 4.393330 4.393472 3.716291 2.719979 37 H 5.619814 6.447363 7.277657 7.658514 7.171682 38 H 7.203256 7.826042 8.373891 8.754054 8.435873 39 H 9.221558 9.674698 9.978425 10.340815 10.172260 40 H 8.333612 8.617186 8.309234 8.278385 8.238841 41 H 5.998288 6.449387 6.271892 6.162896 5.940928 42 H 4.301861 5.233563 5.253075 4.242995 2.943950 43 H 4.682499 5.873571 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344901 9.049781 9.480736 10.914478 33 H 5.013460 6.460471 8.788294 8.611399 9.788181 34 H 2.957259 3.082348 4.330649 4.711513 6.048870 35 H 4.911968 5.352024 6.820747 6.401392 7.109118 36 H 1.084771 2.124515 4.474396 3.905401 4.936004 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149336 6.477268 6.206917 7.349705 43 H 3.055406 4.069634 6.033438 6.079944 7.350398 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928504 13.250638 13.647953 12.780759 11.405861 33 H 11.075537 12.195832 12.177288 11.026021 9.778395 34 H 6.957594 8.235253 8.702351 8.003057 6.681380 35 H 8.180021 9.038629 8.959079 7.997451 7.017669 36 H 6.266672 7.325056 7.300050 6.200674 4.911992 37 H 2.912611 4.248314 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629489 9.736884 9.744150 8.637498 7.372434 43 H 8.475179 9.679269 9.902777 8.966627 7.654543 31 32 33 34 35 31 C 0.000000 32 H 15.059217 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093452 5.613450 6.080085 0.000000 35 H 10.079187 8.068053 6.990098 4.187498 0.000000 36 H 8.614017 6.907119 4.888417 3.966269 5.163322 37 H 6.629583 9.734660 9.760877 5.038973 7.636629 38 H 4.579474 11.774143 11.296472 6.834222 8.512122 39 H 2.673054 14.055454 13.177905 9.004566 9.927112 40 H 2.673625 13.260589 11.199742 8.624870 8.188808 41 H 4.594424 10.786815 8.888491 6.298069 6.382669 42 H 11.046221 5.198020 2.576386 4.787132 6.238438 43 H 11.257218 4.795942 3.547660 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630401 2.244216 0.000000 39 H 8.328801 4.695335 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093077 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479695 8.880004 10.713742 8.884001 43 H 3.190410 6.906007 8.539462 10.563539 9.380941 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999208 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196587 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0128039069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000057 0.000037 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3109 2926. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001033 0.000000181 -0.000000442 2 9 0.000000661 0.000002004 -0.000000388 3 9 0.000001319 -0.000000250 0.000000638 4 8 -0.000000653 -0.000000059 -0.000000041 5 1 -0.000000446 -0.000000057 -0.000000287 6 7 0.000000655 -0.000000515 0.000000466 7 7 -0.000000009 -0.000000284 0.000000128 8 7 0.000000288 -0.000000626 0.000000441 9 7 -0.000000285 -0.000000194 -0.000000080 10 7 -0.000000554 -0.000000207 0.000000053 11 6 0.000000333 -0.000000008 0.000000012 12 6 0.000000869 -0.000000697 0.000000488 13 6 0.000000233 -0.000000888 0.000000369 14 6 0.000000227 -0.000000126 -0.000000031 15 6 0.000000517 0.000000208 0.000000222 16 6 0.000000339 0.000000846 -0.000000220 17 6 0.000000621 0.000001578 -0.000000263 18 6 0.000001360 0.000001250 0.000000145 19 6 0.000001546 0.000000529 0.000000420 20 6 0.000001216 0.000000416 0.000000206 21 6 -0.000000027 -0.000000361 0.000000140 22 6 -0.000000294 -0.000000061 -0.000000070 23 6 -0.000001251 0.000000073 -0.000000425 24 6 -0.000000701 -0.000000064 -0.000000293 25 6 -0.000000675 -0.000000141 -0.000000215 26 6 -0.000001192 0.000000027 -0.000000366 27 6 -0.000001122 -0.000000062 -0.000000507 28 6 -0.000000562 -0.000000148 -0.000000190 29 6 -0.000000085 -0.000000403 0.000000043 30 6 -0.000000123 -0.000000181 0.000000097 31 6 -0.000000462 -0.000000376 -0.000000263 32 1 0.000000016 0.000000086 0.000000007 33 1 0.000001246 -0.000000838 0.000000772 34 1 -0.000000177 0.000000880 -0.000000349 35 1 0.000001625 0.000001603 0.000000072 36 1 0.000000413 -0.000000633 0.000000312 37 1 -0.000001653 0.000000279 -0.000000725 38 1 -0.000001606 0.000000213 -0.000000690 39 1 -0.000001511 0.000000111 -0.000000622 40 1 0.000000324 -0.000000494 0.000000288 41 1 0.000000228 -0.000000421 0.000000240 42 1 0.000000606 -0.000001029 0.000000557 43 1 -0.000000220 -0.000001163 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000054 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= -8.19D-12 DEPred=-2.97D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00317 0.00390 0.00643 0.00913 Eigenvalues --- 0.01237 0.01428 0.01570 0.01674 0.01829 Eigenvalues --- 0.01887 0.01986 0.02000 0.02056 0.02121 Eigenvalues --- 0.02136 0.02147 0.02174 0.02185 0.02213 Eigenvalues --- 0.02229 0.02238 0.02268 0.02362 0.02450 Eigenvalues --- 0.02486 0.02559 0.02598 0.02644 0.02846 Eigenvalues --- 0.03240 0.03836 0.04575 0.05372 0.05686 Eigenvalues --- 0.05749 0.05953 0.06642 0.06821 0.07601 Eigenvalues --- 0.08081 0.08520 0.09235 0.10339 0.12492 Eigenvalues --- 0.13126 0.14580 0.15582 0.15826 0.15895 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16096 Eigenvalues --- 0.16510 0.17518 0.19472 0.20475 0.21276 Eigenvalues --- 0.22018 0.22551 0.22884 0.22974 0.23981 Eigenvalues --- 0.24104 0.24313 0.24402 0.24713 0.24997 Eigenvalues --- 0.25417 0.25855 0.26234 0.27343 0.28746 Eigenvalues --- 0.29285 0.29859 0.30867 0.31909 0.32455 Eigenvalues --- 0.33199 0.34306 0.34421 0.34975 0.35147 Eigenvalues --- 0.35290 0.35350 0.35388 0.35444 0.35474 Eigenvalues --- 0.35533 0.35639 0.35767 0.35815 0.35981 Eigenvalues --- 0.36018 0.36252 0.36962 0.40866 0.42615 Eigenvalues --- 0.42767 0.43783 0.45079 0.46094 0.46665 Eigenvalues --- 0.46953 0.47893 0.48450 0.49570 0.50051 Eigenvalues --- 0.51605 0.51633 0.51827 0.53039 0.53978 Eigenvalues --- 0.54689 0.56653 0.57463 0.59161 0.60839 Eigenvalues --- 0.65039 0.68276 1.33004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.97267078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.43118871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81198 D6 1.73866 0.00000 0.00000 0.00001 0.00001 1.73867 D7 2.95991 -0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D20 -0.87344 -0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 0.00000 0.00000 -0.00000 -0.00000 -3.02865 D22 1.18403 -0.00000 0.00000 -0.00000 -0.00000 1.18403 D23 2.24968 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0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86200 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26755 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30849 D52 -0.81888 -0.00000 0.00000 -0.00000 -0.00000 -0.81888 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04938 D54 3.05221 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 -0.00000 0.00000 0.00000 0.00000 -2.50200 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00001 0.00001 -2.06716 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31512 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49018 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00000 0.00002 0.00002 -0.10105 D76 3.01423 0.00000 0.00000 0.00002 0.00002 3.01425 D77 1.23575 0.00000 0.00000 0.00002 0.00002 1.23576 D78 -1.93214 0.00000 0.00000 0.00002 0.00002 -1.93212 D79 -2.69643 -0.00000 0.00000 0.00002 0.00002 -2.69642 D80 0.41886 0.00000 0.00000 0.00002 0.00002 0.41888 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D82 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13145 -0.00000 0.00000 -0.00003 -0.00003 -3.13148 D86 0.01016 -0.00000 0.00000 -0.00003 -0.00003 0.01013 D87 0.01010 -0.00000 0.00000 -0.00003 -0.00003 0.01007 D88 -3.13148 -0.00000 0.00000 -0.00003 -0.00003 -3.13150 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.263905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714818 5.283729 7.309059 2 9 0 -1.130374 7.886322 3.768923 3 9 0 3.826266 9.716510 3.933263 4 8 0 3.137641 5.680850 4.877201 5 1 0 3.380817 5.430047 3.960011 6 7 0 5.335960 7.391607 0.973726 7 7 0 4.510253 5.992798 2.527547 8 7 0 5.002904 7.110385 3.114387 9 7 0 2.012574 7.549082 8.470225 10 7 0 -0.431808 9.366586 15.445793 11 6 0 4.730244 6.212083 1.245471 12 6 0 5.485303 7.930073 2.170499 13 6 0 4.930809 7.266217 4.557775 14 6 0 3.525320 6.992674 5.056351 15 6 0 2.377722 8.046684 4.914705 16 6 0 1.039999 7.523730 4.556914 17 6 0 0.084627 8.353363 4.103956 18 6 0 0.277546 9.784796 4.203512 19 6 0 1.553427 10.216492 4.185621 20 6 0 2.587023 9.398808 4.376358 21 6 0 3.030344 7.621055 6.288092 22 6 0 2.280738 6.932598 7.358751 23 6 0 1.075171 5.487427 8.887484 24 6 0 1.326175 6.745622 9.353968 25 6 0 0.940859 7.293135 10.667807 26 6 0 0.253406 6.519212 11.609368 27 6 0 -0.101803 7.047220 12.837628 28 6 0 0.228715 8.370367 13.146678 29 6 0 0.915463 9.153484 12.215185 30 6 0 1.265623 8.614963 10.988933 31 6 0 -0.136865 8.921813 14.418776 32 1 0 4.443832 5.496622 0.488048 33 1 0 5.924470 8.890465 2.396127 34 1 0 0.834940 6.468747 4.676336 35 1 0 -0.580572 10.403753 4.459093 36 1 0 3.635168 8.426710 6.690383 37 1 0 0.561142 4.674037 9.376896 38 1 0 -0.009879 5.491667 11.387348 39 1 0 -0.634154 6.439737 13.560165 40 1 0 1.171413 10.179013 12.455073 41 1 0 1.797435 9.215149 10.261713 42 1 0 5.269820 8.266249 4.808502 43 1 0 5.592490 6.534117 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743405 5.140102 4.309629 0.981466 0.000000 6 N 7.595542 7.061965 4.055023 4.795457 4.072861 7 N 5.583914 6.078086 4.038553 2.739024 1.908997 8 N 5.634133 6.216719 2.974377 2.937736 2.483905 9 N 2.562965 5.665165 5.345208 4.203080 5.167633 10 N 9.353297 11.791033 12.279739 11.748223 12.726179 11 C 6.835329 6.596797 4.508038 4.001007 3.130696 12 C 6.901050 6.806178 3.008505 4.230456 3.725767 13 C 4.673587 6.143677 2.759342 2.414721 2.476150 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960478 16 C 3.612102 2.337290 3.600071 2.810497 3.196753 17 C 4.727881 1.344100 3.985871 4.130512 4.408102 18 C 5.654182 2.403188 3.559650 5.047412 5.352889 19 C 5.840724 3.578564 2.340825 4.853871 5.128382 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043029 4.676836 2.908478 3.875471 23 C 1.715246 6.067849 7.070925 4.513709 5.440523 24 C 2.543586 6.207137 6.667883 4.945360 5.920056 25 C 3.989726 7.227481 7.717020 6.399721 7.376925 26 C 4.706889 8.078144 9.050449 7.371820 8.335445 27 C 6.080715 9.165341 10.091707 8.702262 9.672435 28 C 6.768577 9.488082 9.982058 9.169493 10.147713 29 C 6.299528 8.782397 8.796591 8.416844 9.385620 30 C 4.984011 7.642006 7.586354 7.033258 8.001467 31 C 8.198321 10.746101 11.237613 10.595654 11.573776 32 H 7.349763 6.895403 5.482549 4.583093 3.631660 33 H 7.407200 7.256976 2.729028 4.921765 4.570601 34 H 3.018224 2.587543 4.477517 2.442040 2.841392 35 H 6.293311 2.667598 4.490993 6.025424 6.378043 36 H 3.734813 5.615811 3.049887 3.327898 4.061972 37 H 2.445127 6.680521 8.106831 5.281976 6.153435 38 H 4.432862 8.064136 9.387688 7.233580 8.164922 39 H 6.777194 9.909957 11.104496 9.497168 10.454780 40 H 7.123241 9.273827 8.937752 9.029045 9.979992 41 H 4.917423 7.245286 6.664593 6.578783 7.519677 42 H 5.271266 6.495195 2.225566 3.351894 3.511739 43 H 4.669691 6.972015 3.800552 2.603246 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149759 0.000000 10 N 15.703770 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203579 14.605109 13 C 3.609055 2.433165 1.453565 4.889108 12.317392 14 C 4.483903 2.892178 2.443018 3.775252 11.368149 15 C 4.971078 3.803244 3.318039 3.608692 10.979044 16 C 5.595710 4.301714 4.237493 4.032437 11.141365 17 C 6.188684 5.257708 5.168528 4.840264 11.398710 18 C 6.461147 5.924856 5.537839 5.119920 11.272398 19 C 5.709973 5.415867 4.763856 5.067911 11.465381 20 C 4.812839 4.326410 3.558922 4.528932 11.473742 21 C 5.797499 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570014 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578331 2.458343 5.386331 26 C 11.819911 10.043771 9.750483 3.742930 4.826511 27 C 13.055269 11.343750 10.981960 4.878183 3.505835 28 C 13.237170 11.694031 11.181561 5.072068 2.591268 29 C 12.207187 10.805683 10.183612 4.219299 3.506762 30 C 10.879733 9.433897 8.845309 2.835124 4.828024 31 C 14.596668 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129288 7.348259 14.523180 34 H 5.900862 4.283894 4.497033 4.116738 11.224229 35 H 7.498410 7.007417 6.620400 5.564416 11.036549 36 H 6.053453 4.900909 4.048600 2.563373 9.699529 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858806 9.958856 9.807657 4.102789 5.627077 39 H 13.963050 12.181270 11.888670 5.843227 3.487547 40 H 12.527347 11.279540 10.552025 4.848000 3.489234 41 H 10.105106 8.806830 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151259 2.777278 2.083056 5.069453 12.363617 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147448 2.693471 1.564603 0.000000 16 C 5.128740 5.061701 3.899323 2.590035 1.480201 17 C 5.859844 5.751933 4.987316 3.820589 2.451459 18 C 6.429681 5.890150 5.302980 4.367072 2.817369 19 C 5.896773 4.974744 4.499925 3.878084 2.432919 20 C 4.954903 3.927216 3.173986 2.670631 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502062 8.398433 6.064357 4.790259 4.901980 24 C 8.810225 8.384718 6.022281 4.833920 4.744003 25 C 10.213154 9.657220 7.297460 6.185318 5.977507 26 C 11.293660 10.883728 8.494768 7.339729 7.187795 27 C 12.586669 12.074056 9.691807 8.585294 8.361799 28 C 12.905839 12.177934 9.853836 8.844152 8.514011 29 C 11.980777 11.102968 8.849899 7.920187 7.527298 30 C 10.616613 9.799977 7.524127 6.552372 6.201286 31 C 14.302704 13.513424 11.209891 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079875 2.880671 4.053927 4.431098 34 H 5.197125 5.480928 4.174465 2.767139 2.219657 35 H 7.490142 6.939135 6.342649 5.371269 3.809837 36 H 5.979200 4.909073 2.751989 2.176829 2.208760 37 H 9.266449 9.315648 7.002665 5.729707 5.880974 38 H 11.218085 11.004234 8.614087 7.404875 7.356892 39 H 13.434295 13.015120 10.615786 9.482711 9.295033 40 H 12.411970 11.377164 9.218718 8.392540 7.928377 41 H 9.945471 8.984406 6.793473 5.917835 5.503866 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120763 4.175544 4.701420 4.624034 3.882096 23 C 4.785563 5.663649 6.406496 6.685829 6.159128 24 C 4.868169 5.629289 6.071523 6.229798 5.779768 25 C 6.116046 6.703832 6.959560 7.137226 6.835645 26 C 7.166931 7.728118 8.093907 8.394758 8.127378 27 C 8.372634 8.832769 9.065661 9.361694 9.184380 28 C 8.669430 9.043886 9.054458 9.244652 9.139902 29 C 7.830755 8.192834 8.061787 8.124709 8.018822 30 C 6.527830 6.990429 6.956058 6.995197 6.788715 31 C 10.029754 10.332846 10.260025 10.452308 10.416201 32 H 5.678988 6.343376 7.039250 6.656099 5.813239 33 H 5.513168 6.108103 5.996183 4.905777 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393327 4.393466 3.716288 2.719980 37 H 5.619812 6.447357 7.277650 7.658510 7.171682 38 H 7.203219 7.825985 8.373833 8.754015 8.435854 39 H 9.221516 9.674632 9.978356 10.340767 10.172236 40 H 8.333590 8.617150 8.309192 8.278357 8.238829 41 H 5.998278 6.449369 6.271871 6.162883 5.940924 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480734 10.914475 33 H 5.013458 6.460470 8.788293 8.611400 9.788184 34 H 2.957257 3.082343 4.330643 4.711497 6.048847 35 H 4.911961 5.352011 6.820733 6.401359 7.109066 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477270 6.206923 7.349715 43 H 3.055405 4.069635 6.033439 6.079952 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647950 12.780758 11.405860 33 H 11.075542 12.195838 12.177294 11.026026 9.778398 34 H 6.957561 8.235218 8.702319 8.003033 6.681362 35 H 8.179952 9.038550 8.959003 7.997391 7.017621 36 H 6.266680 7.325064 7.300058 6.200680 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629503 9.736901 9.744165 8.637509 7.372443 43 H 8.475200 9.679294 9.902798 8.966642 7.654553 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093417 5.613456 6.080081 0.000000 35 H 10.079103 8.068070 6.990095 4.187498 0.000000 36 H 8.614025 6.907120 4.888416 3.966267 5.163314 37 H 6.629583 9.734657 9.760876 5.038969 7.636619 38 H 4.579474 11.774137 11.296477 6.834185 8.512050 39 H 2.673054 14.055449 13.177912 9.004526 9.927024 40 H 2.673625 13.260588 11.199746 8.624850 8.188752 41 H 4.594424 10.786815 8.888492 6.298060 6.382640 42 H 11.046238 5.198020 2.576386 4.787133 6.238436 43 H 11.257243 4.795942 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630409 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093079 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880019 10.713760 8.884011 43 H 3.190408 6.906006 8.539487 10.563568 9.380953 41 42 43 41 H 0.000000 42 H 6.534170 0.000000 43 H 6.999211 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135002881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000037 -0.000023 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3314 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3405 2659. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001137 -0.000000001 -0.000000517 2 9 0.000000535 0.000001952 -0.000000487 3 9 0.000001539 -0.000000190 0.000000537 4 8 -0.000000511 -0.000000124 -0.000000242 5 1 -0.000000539 -0.000000013 -0.000000133 6 7 0.000000919 -0.000000274 0.000000468 7 7 -0.000000117 -0.000000323 0.000000036 8 7 0.000000382 -0.000000549 0.000000167 9 7 -0.000000276 -0.000000268 0.000000196 10 7 -0.000000407 -0.000000375 -0.000000177 11 6 0.000000143 -0.000000332 0.000000251 12 6 0.000000864 -0.000000568 0.000000636 13 6 0.000000256 -0.000000785 0.000000329 14 6 -0.000000070 -0.000000421 0.000000100 15 6 0.000000436 0.000000179 0.000000059 16 6 0.000000278 0.000000882 -0.000000145 17 6 0.000000892 0.000001297 -0.000000095 18 6 0.000001426 0.000001335 0.000000045 19 6 0.000001502 0.000000751 0.000000313 20 6 0.000001002 0.000000269 0.000000506 21 6 0.000000173 -0.000000188 0.000000083 22 6 -0.000000437 -0.000000150 0.000000017 23 6 -0.000001206 0.000000265 -0.000000511 24 6 -0.000000676 0.000000047 -0.000000362 25 6 -0.000000705 -0.000000098 -0.000000274 26 6 -0.000001095 0.000000068 -0.000000570 27 6 -0.000001109 -0.000000112 -0.000000417 28 6 -0.000000567 -0.000000231 -0.000000157 29 6 -0.000000057 -0.000000275 -0.000000011 30 6 -0.000000194 -0.000000391 -0.000000037 31 6 -0.000000625 -0.000000125 0.000000128 32 1 0.000000041 0.000000075 -0.000000039 33 1 0.000001219 -0.000000946 0.000000758 34 1 -0.000000147 0.000001013 -0.000000399 35 1 0.000001567 0.000001627 0.000000057 36 1 0.000000423 -0.000000552 0.000000400 37 1 -0.000001628 0.000000302 -0.000000750 38 1 -0.000001545 0.000000191 -0.000000644 39 1 -0.000001453 0.000000081 -0.000000560 40 1 0.000000297 -0.000000473 0.000000301 41 1 0.000000171 -0.000000400 0.000000228 42 1 0.000000617 -0.000000979 0.000000589 43 1 -0.000000182 -0.000001189 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000069 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 125 206 DE= 2.91D-11 DEPred=-1.26D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00338 0.00386 0.00659 0.00912 Eigenvalues --- 0.01239 0.01428 0.01571 0.01676 0.01829 Eigenvalues --- 0.01886 0.01987 0.01999 0.02057 0.02121 Eigenvalues --- 0.02136 0.02146 0.02174 0.02186 0.02214 Eigenvalues --- 0.02229 0.02239 0.02268 0.02363 0.02450 Eigenvalues --- 0.02483 0.02559 0.02598 0.02642 0.02848 Eigenvalues --- 0.03242 0.03836 0.04540 0.05384 0.05687 Eigenvalues --- 0.05750 0.05953 0.06642 0.06820 0.07600 Eigenvalues --- 0.08081 0.08518 0.09235 0.10318 0.12480 Eigenvalues --- 0.13120 0.14554 0.15579 0.15824 0.15895 Eigenvalues --- 0.15965 0.16001 0.16002 0.16019 0.16095 Eigenvalues --- 0.16502 0.17518 0.19454 0.20470 0.21276 Eigenvalues --- 0.22017 0.22537 0.22884 0.22972 0.23984 Eigenvalues --- 0.24106 0.24312 0.24401 0.24713 0.24997 Eigenvalues --- 0.25417 0.25855 0.26223 0.27243 0.28742 Eigenvalues --- 0.29250 0.29860 0.30886 0.31906 0.32456 Eigenvalues --- 0.33199 0.34305 0.34415 0.34974 0.35155 Eigenvalues --- 0.35289 0.35333 0.35396 0.35437 0.35475 Eigenvalues --- 0.35539 0.35637 0.35767 0.35810 0.35986 Eigenvalues --- 0.36026 0.36253 0.36963 0.40833 0.42601 Eigenvalues --- 0.42766 0.43775 0.45039 0.46091 0.46616 Eigenvalues --- 0.46943 0.47893 0.48467 0.49571 0.49983 Eigenvalues --- 0.51611 0.51626 0.51829 0.53030 0.53978 Eigenvalues --- 0.54683 0.56615 0.57458 0.59149 0.60840 Eigenvalues --- 0.65042 0.68276 1.32994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-9.40044065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.46398022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 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0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00855 D4 3.13887 0.00000 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-0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.514531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714767 5.283746 7.309043 2 9 0 -1.130368 7.886322 3.768866 3 9 0 3.826271 9.716511 3.933269 4 8 0 3.137628 5.680853 4.877204 5 1 0 3.380809 5.430049 3.960015 6 7 0 5.335992 7.391599 0.973746 7 7 0 4.510258 5.992798 2.527559 8 7 0 5.002909 7.110383 3.114403 9 7 0 2.012557 7.549087 8.470224 10 7 0 -0.431748 9.366563 15.445827 11 6 0 4.730265 6.212080 1.245486 12 6 0 5.485325 7.930066 2.170520 13 6 0 4.930802 7.266217 4.557791 14 6 0 3.525308 6.992676 5.056355 15 6 0 2.377712 8.046688 4.914695 16 6 0 1.039994 7.523734 4.556890 17 6 0 0.084629 8.353365 4.103914 18 6 0 0.277547 9.784799 4.203466 19 6 0 1.553428 10.216494 4.185591 20 6 0 2.587021 9.398810 4.376347 21 6 0 3.030322 7.621062 6.288089 22 6 0 2.280709 6.932607 7.358745 23 6 0 1.075128 5.487441 8.887472 24 6 0 1.326152 6.745630 9.353964 25 6 0 0.940851 7.293137 10.667810 26 6 0 0.253438 6.519200 11.609389 27 6 0 -0.101755 7.047202 12.837657 28 6 0 0.228740 8.370357 13.146696 29 6 0 0.915449 9.153488 12.215186 30 6 0 1.265593 8.614972 10.988926 31 6 0 -0.136820 8.921797 14.418803 32 1 0 4.443857 5.496620 0.488060 33 1 0 5.924495 8.890455 2.396151 34 1 0 0.834932 6.468751 4.676313 35 1 0 -0.580575 10.403757 4.459031 36 1 0 3.635143 8.426717 6.690383 37 1 0 0.561088 4.674056 9.376879 38 1 0 -0.009825 5.491647 11.387379 39 1 0 -0.634074 6.439707 13.560207 40 1 0 1.171382 10.179023 12.455067 41 1 0 1.797375 9.215169 10.261694 42 1 0 5.269812 8.266248 4.808519 43 1 0 5.592477 6.534115 5.027370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234601 0.000000 3 F 5.958498 5.286293 0.000000 4 O 2.845359 4.930346 4.201402 0.000000 5 H 3.743406 5.140091 4.309630 0.981466 0.000000 6 N 7.595545 7.061959 4.055027 4.795460 4.072864 7 N 5.583916 6.078071 4.038551 2.739024 1.908998 8 N 5.634136 6.216711 2.974377 2.937737 2.483907 9 N 2.562965 5.665198 5.345208 4.203079 5.167632 10 N 9.353297 11.791123 12.279746 11.748220 12.726178 11 C 6.835332 6.596784 4.508039 4.001009 3.130699 12 C 6.901053 6.806175 3.008510 4.230458 3.725771 13 C 4.673592 6.143673 2.759340 2.414721 2.476152 14 C 3.357545 4.912388 2.961617 1.379591 1.914326 15 C 3.715675 3.693951 2.418642 2.485166 2.960476 16 C 3.612092 2.337290 3.600071 2.810495 3.196747 17 C 4.727871 1.344100 3.985871 4.130510 4.408094 18 C 5.654174 2.403188 3.559650 5.047411 5.352882 19 C 5.840718 3.578565 2.340825 4.853871 5.128378 20 C 5.127893 4.059019 1.353881 3.791732 4.068722 21 C 2.869856 4.871159 3.251095 2.401358 3.216102 22 C 1.743991 5.043040 4.676833 2.908478 3.875470 23 C 1.715246 6.067864 7.070923 4.513709 5.440523 24 C 2.543586 6.207172 6.667883 4.945359 5.920055 25 C 3.989726 7.227534 7.717022 6.399719 7.376924 26 C 4.706889 8.078226 9.050456 7.371817 8.335443 27 C 6.080715 9.165431 10.091715 8.702259 9.672433 28 C 6.768577 9.488159 9.982064 9.169491 10.147712 29 C 6.299528 8.782448 8.796592 8.416843 9.385619 30 C 4.984011 7.642044 7.586353 7.033258 8.001467 31 C 8.198322 10.746185 11.237619 10.595652 11.573775 32 H 7.349765 6.895386 5.482550 4.583095 3.631663 33 H 7.407204 7.256978 2.729037 4.921768 4.570605 34 H 3.018214 2.587542 4.477517 2.442038 2.841386 35 H 6.293304 2.667598 4.490993 6.025423 6.378037 36 H 3.734816 5.615816 3.049882 3.327898 4.061972 37 H 2.445127 6.680531 8.106828 5.281976 6.153435 38 H 4.432861 8.064231 9.387697 7.233577 8.164920 39 H 6.777193 9.910063 11.104506 9.497164 10.454778 40 H 7.123241 9.273867 8.937751 9.029045 9.979991 41 H 4.917424 7.245297 6.664587 6.578784 7.519678 42 H 5.271270 6.495193 2.225564 3.351894 3.511740 43 H 4.669699 6.972012 3.800550 2.603246 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631426 6.149756 0.000000 10 N 15.703771 14.236831 13.663450 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203578 14.605104 13 C 3.609055 2.433165 1.453565 4.889101 12.317375 14 C 4.483905 2.892177 2.443018 3.775250 11.368147 15 C 4.971080 3.803240 3.318038 3.608702 10.979065 16 C 5.595711 4.301707 4.237491 4.032457 11.141409 17 C 6.188680 5.257696 5.168522 4.840292 11.398780 18 C 6.461142 5.924844 5.537834 5.119950 11.272475 19 C 5.709971 5.415859 4.763852 5.067932 11.465435 20 C 4.812840 4.326405 3.558921 4.528942 11.473769 21 C 5.797501 4.356953 3.771496 2.408887 9.944690 22 C 7.093211 5.403193 5.045436 1.298976 8.870313 23 C 9.187374 7.245964 7.168664 2.302879 7.767256 24 C 9.312580 7.570013 7.251463 1.377567 6.860779 25 C 10.644334 8.983053 8.578326 2.458342 5.386331 26 C 11.819912 10.043766 9.750475 3.742929 4.826512 27 C 13.055270 11.343745 10.981951 4.878183 3.505835 28 C 13.237171 11.694027 11.181554 5.072068 2.591268 29 C 12.207187 10.805680 10.183608 4.219299 3.506762 30 C 10.879734 9.433895 8.845306 2.835124 4.828024 31 C 14.596669 13.098704 12.549403 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592950 16.201320 33 H 2.148521 3.227035 2.129287 7.348258 14.523172 34 H 5.900863 4.283888 4.497031 4.116757 11.224269 35 H 7.498404 7.007405 6.620395 5.564454 11.036648 36 H 6.053454 4.900908 4.048600 2.563368 9.699520 37 H 10.039791 8.015498 8.055065 3.345831 7.735468 38 H 11.858807 9.958850 9.807647 4.102789 5.627077 39 H 13.963051 12.181264 11.888659 5.843227 3.487547 40 H 12.527347 11.279538 10.552021 4.848000 3.489235 41 H 10.105107 8.806830 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952991 12.119026 43 H 4.151257 2.777279 2.083055 5.069442 12.363587 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612258 1.516181 0.000000 15 C 4.728995 4.147452 2.693471 1.564603 0.000000 16 C 5.128736 5.061703 3.899321 2.590034 1.480201 17 C 5.859834 5.751931 4.987313 3.820588 2.451459 18 C 6.429670 5.890149 5.302979 4.367072 2.817369 19 C 5.896766 4.974744 4.499925 3.878085 2.432920 20 C 4.954900 3.927219 3.173986 2.670631 1.470328 21 C 5.504806 4.803843 2.594547 1.468690 1.579009 22 C 6.625061 6.179172 3.870354 2.617946 2.687743 23 C 8.502064 8.398435 6.064356 4.790259 4.901982 24 C 8.810226 8.384717 6.022275 4.833919 4.744011 25 C 10.213155 9.657218 7.297450 6.185316 5.977519 26 C 11.293661 10.883723 8.494752 7.339726 7.187815 27 C 12.586670 12.074051 9.691789 8.585291 8.361820 28 C 12.905840 12.177930 9.853822 8.844150 8.514028 29 C 11.980777 11.102966 8.849890 7.920186 7.527309 30 C 10.616613 9.799976 7.524122 6.552371 6.201293 31 C 14.302705 13.513419 11.209876 10.236607 9.869993 32 H 1.080558 3.136397 4.464448 4.894000 5.510617 33 H 3.150224 1.079874 2.880671 4.053930 4.431104 34 H 5.197122 5.480930 4.174464 2.767138 2.219657 35 H 7.490130 6.939133 6.342649 5.371270 3.809838 36 H 5.979199 4.909074 2.751990 2.176829 2.208760 37 H 9.266451 9.315650 7.002665 5.729706 5.880974 38 H 11.218086 11.004228 8.614068 7.404871 7.356915 39 H 13.434296 13.015114 10.615765 9.482707 9.295058 40 H 12.411970 11.377162 9.218712 8.392539 7.928385 41 H 9.945471 8.984407 6.793474 5.917836 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892270 3.181471 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373877 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639684 3.739519 4.074946 3.652120 2.647955 22 C 3.120769 4.175553 4.701430 4.624041 3.882097 23 C 4.785568 5.663659 6.406507 6.685836 6.159129 24 C 4.868188 5.629317 6.071553 6.229818 5.779777 25 C 6.116073 6.703874 6.959605 7.137257 6.835660 26 C 7.166973 7.728183 8.093974 8.394804 8.127401 27 C 8.372680 8.832840 9.065735 9.361745 9.184407 28 C 8.669468 9.043946 9.054524 9.244697 9.139925 29 C 7.830780 8.192874 8.061832 8.124739 8.018836 30 C 6.527847 6.990458 6.956091 6.995219 6.788724 31 C 10.029796 10.332913 10.260097 10.452359 10.416226 32 H 5.678983 6.343364 7.039237 6.656090 5.813235 33 H 5.513173 6.108106 5.996187 4.905782 3.913865 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478789 4.393330 4.393472 3.716291 2.719980 37 H 5.619814 6.447363 7.277657 7.658514 7.171682 38 H 7.203268 7.826059 8.373908 8.754067 8.435881 39 H 9.221569 9.674714 9.978442 10.340827 10.172267 40 H 8.333608 8.617181 8.309228 8.278381 8.238839 41 H 5.998281 6.449377 6.271881 6.162888 5.940924 42 H 4.301861 5.233563 5.253075 4.242995 2.943950 43 H 4.682500 5.873571 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539324 1.474589 0.000000 26 C 6.102574 4.727441 3.024653 2.507773 1.399316 27 C 7.282585 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703384 4.228931 32 H 6.336535 7.344902 9.049781 9.480736 10.914478 33 H 5.013460 6.460471 8.788295 8.611400 9.788181 34 H 2.957259 3.082349 4.330650 4.711515 6.048873 35 H 4.911967 5.352025 6.820748 6.401396 7.109123 36 H 1.084771 2.124515 4.474396 3.905401 4.936004 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853122 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930399 6.143477 5.894737 4.629144 3.402318 41 H 4.455431 3.724354 4.038079 2.672947 2.143075 42 H 2.760563 4.149336 6.477268 6.206916 7.349704 43 H 3.055406 4.069634 6.033437 6.079941 7.350395 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928505 13.250638 13.647954 12.780760 11.405861 33 H 11.075536 12.195832 12.177288 11.026023 9.778397 34 H 6.957602 8.235261 8.702354 8.003056 6.681379 35 H 8.180036 9.038645 8.959087 7.997450 7.017665 36 H 6.266671 7.325055 7.300050 6.200675 4.911993 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629485 9.736881 9.744149 8.637499 7.372436 43 H 8.475171 9.679262 9.902773 8.966627 7.654544 31 32 33 34 35 31 C 0.000000 32 H 15.059218 0.000000 33 H 13.464200 4.165480 0.000000 34 H 10.093456 5.613451 6.080086 0.000000 35 H 10.079196 8.068055 6.990099 4.187498 0.000000 36 H 8.614016 6.907120 4.888417 3.966269 5.163322 37 H 6.629583 9.734660 9.760877 5.038973 7.636629 38 H 4.579475 11.774143 11.296470 6.834234 8.512143 39 H 2.673054 14.055455 13.177903 9.004576 9.927133 40 H 2.673625 13.260589 11.199744 8.624867 8.188800 41 H 4.594424 10.786816 8.888494 6.298062 6.382655 42 H 11.046220 5.198020 2.576386 4.787132 6.238438 43 H 11.257215 4.795942 3.547660 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630399 2.244216 0.000000 39 H 8.328799 4.695334 2.451466 0.000000 40 H 6.509398 6.336588 4.950424 4.296916 0.000000 41 H 4.093080 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479695 8.879998 10.713737 8.884004 43 H 3.190410 6.906007 8.539452 10.563529 9.380944 41 42 43 41 H 0.000000 42 H 6.534170 0.000000 43 H 6.999214 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196586 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0126414124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000050 0.000032 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2754 1315. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2854 1855. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001017 0.000000223 -0.000000419 2 9 0.000000716 0.000002025 -0.000000362 3 9 0.000001274 -0.000000259 0.000000647 4 8 -0.000000621 -0.000000051 -0.000000037 5 1 -0.000000458 -0.000000057 -0.000000292 6 7 0.000000643 -0.000000520 0.000000438 7 7 0.000000017 -0.000000253 0.000000136 8 7 0.000000271 -0.000000661 0.000000508 9 7 -0.000000252 -0.000000199 -0.000000185 10 7 -0.000000554 -0.000000224 0.000000005 11 6 0.000000338 0.000000019 0.000000000 12 6 0.000000861 -0.000000738 0.000000456 13 6 0.000000208 -0.000000877 0.000000363 14 6 0.000000186 -0.000000115 0.000000030 15 6 0.000000568 0.000000253 0.000000215 16 6 0.000000354 0.000000855 -0.000000232 17 6 0.000000515 0.000001565 -0.000000300 18 6 0.000001313 0.000001207 0.000000146 19 6 0.000001597 0.000000616 0.000000419 20 6 0.000001251 0.000000337 0.000000211 21 6 0.000000001 -0.000000392 0.000000157 22 6 -0.000000268 -0.000000028 -0.000000150 23 6 -0.000001256 0.000000022 -0.000000456 24 6 -0.000000727 -0.000000085 -0.000000242 25 6 -0.000000678 -0.000000135 -0.000000183 26 6 -0.000001205 0.000000036 -0.000000356 27 6 -0.000001130 -0.000000041 -0.000000492 28 6 -0.000000561 -0.000000173 -0.000000223 29 6 -0.000000090 -0.000000392 0.000000069 30 6 -0.000000121 -0.000000191 0.000000115 31 6 -0.000000464 -0.000000352 -0.000000206 32 1 0.000000017 0.000000089 0.000000010 33 1 0.000001249 -0.000000826 0.000000780 34 1 -0.000000176 0.000000882 -0.000000350 35 1 0.000001626 0.000001596 0.000000080 36 1 0.000000398 -0.000000652 0.000000311 37 1 -0.000001655 0.000000277 -0.000000718 38 1 -0.000001607 0.000000209 -0.000000689 39 1 -0.000001513 0.000000123 -0.000000626 40 1 0.000000321 -0.000000503 0.000000293 41 1 0.000000242 -0.000000411 0.000000228 42 1 0.000000594 -0.000001032 0.000000558 43 1 -0.000000208 -0.000001169 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000063 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= -6.41D-11 DEPred=-2.51D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00338 0.00386 0.00659 0.00912 Eigenvalues --- 0.01239 0.01428 0.01571 0.01676 0.01829 Eigenvalues --- 0.01886 0.01987 0.01999 0.02057 0.02121 Eigenvalues --- 0.02136 0.02146 0.02174 0.02186 0.02214 Eigenvalues --- 0.02229 0.02239 0.02268 0.02363 0.02450 Eigenvalues --- 0.02483 0.02559 0.02598 0.02642 0.02848 Eigenvalues --- 0.03242 0.03836 0.04540 0.05384 0.05687 Eigenvalues --- 0.05750 0.05953 0.06642 0.06820 0.07600 Eigenvalues --- 0.08081 0.08518 0.09235 0.10318 0.12480 Eigenvalues --- 0.13120 0.14554 0.15579 0.15824 0.15895 Eigenvalues --- 0.15965 0.16001 0.16002 0.16019 0.16095 Eigenvalues --- 0.16502 0.17518 0.19454 0.20470 0.21276 Eigenvalues --- 0.22017 0.22537 0.22884 0.22972 0.23984 Eigenvalues --- 0.24106 0.24312 0.24401 0.24713 0.24997 Eigenvalues --- 0.25417 0.25855 0.26223 0.27243 0.28742 Eigenvalues --- 0.29250 0.29860 0.30886 0.31906 0.32456 Eigenvalues --- 0.33199 0.34305 0.34415 0.34974 0.35155 Eigenvalues --- 0.35289 0.35333 0.35396 0.35437 0.35475 Eigenvalues --- 0.35539 0.35637 0.35767 0.35810 0.35986 Eigenvalues --- 0.36026 0.36253 0.36963 0.40833 0.42601 Eigenvalues --- 0.42766 0.43775 0.45039 0.46091 0.46616 Eigenvalues --- 0.46943 0.47893 0.48467 0.49571 0.49983 Eigenvalues --- 0.51611 0.51626 0.51829 0.53030 0.53978 Eigenvalues --- 0.54683 0.56615 0.57458 0.59149 0.60840 Eigenvalues --- 0.65042 0.68276 1.32994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.22045735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.46398018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00855 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35889 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86200 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26755 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30849 D52 -0.81888 -0.00000 0.00000 -0.00000 -0.00000 -0.81888 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04938 D54 3.05221 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50200 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31512 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49018 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10107 0.00000 0.00000 0.00002 0.00002 -0.10105 D76 3.01423 0.00000 0.00000 0.00002 0.00002 3.01425 D77 1.23574 0.00000 0.00000 0.00002 0.00002 1.23576 D78 -1.93214 0.00000 0.00000 0.00002 0.00002 -1.93212 D79 -2.69644 -0.00000 0.00000 0.00002 0.00002 -2.69642 D80 0.41886 0.00000 0.00000 0.00002 0.00002 0.41888 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D82 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13144 -0.00000 0.00000 -0.00003 -0.00003 -3.13147 D86 0.01017 -0.00000 0.00000 -0.00003 -0.00003 0.01015 D87 0.01011 -0.00000 0.00000 -0.00003 -0.00003 0.01008 D88 -3.13146 -0.00000 0.00000 -0.00003 -0.00003 -3.13149 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.692889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714814 5.283730 7.309057 2 9 0 -1.130374 7.886329 3.768925 3 9 0 3.826270 9.716509 3.933263 4 8 0 3.137638 5.680850 4.877200 5 1 0 3.380814 5.430047 3.960009 6 7 0 5.335961 7.391604 0.973726 7 7 0 4.510252 5.992796 2.527546 8 7 0 5.002904 7.110383 3.114386 9 7 0 2.012574 7.549081 8.470225 10 7 0 -0.431810 9.366586 15.445792 11 6 0 4.730244 6.212081 1.245471 12 6 0 5.485305 7.930069 2.170499 13 6 0 4.930809 7.266215 4.557775 14 6 0 3.525320 6.992673 5.056351 15 6 0 2.377723 8.046685 4.914705 16 6 0 1.039999 7.523734 4.556914 17 6 0 0.084628 8.353369 4.103957 18 6 0 0.277550 9.784801 4.203514 19 6 0 1.553432 10.216495 4.185623 20 6 0 2.587026 9.398809 4.376359 21 6 0 3.030345 7.621054 6.288092 22 6 0 2.280737 6.932598 7.358751 23 6 0 1.075168 5.487427 8.887483 24 6 0 1.326174 6.745622 9.353967 25 6 0 0.940858 7.293134 10.667807 26 6 0 0.253418 6.519207 11.609373 27 6 0 -0.101792 7.047216 12.837633 28 6 0 0.228713 8.370367 13.146677 29 6 0 0.915450 9.153488 12.215180 30 6 0 1.265611 8.614966 10.988927 31 6 0 -0.136866 8.921813 14.418776 32 1 0 4.443831 5.496620 0.488048 33 1 0 5.924472 8.890462 2.396127 34 1 0 0.834939 6.468751 4.676336 35 1 0 -0.580567 10.403759 4.459097 36 1 0 3.635169 8.426708 6.690383 37 1 0 0.561137 4.674038 9.376894 38 1 0 -0.009857 5.491659 11.387358 39 1 0 -0.634134 6.439728 13.560174 40 1 0 1.171391 10.179020 12.455064 41 1 0 1.797414 9.215155 10.261704 42 1 0 5.269821 8.266246 4.808502 43 1 0 5.592489 6.534113 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743406 5.140103 4.309629 0.981466 0.000000 6 N 7.595542 7.061967 4.055023 4.795457 4.072860 7 N 5.583913 6.078088 4.038553 2.739024 1.908996 8 N 5.634133 6.216720 2.974377 2.937736 2.483904 9 N 2.562965 5.665164 5.345209 4.203080 5.167633 10 N 9.353297 11.791030 12.279740 11.748223 12.726180 11 C 6.835329 6.596800 4.508039 4.001007 3.130696 12 C 6.901050 6.806180 3.008505 4.230456 3.725767 13 C 4.673588 6.143678 2.759342 2.414721 2.476150 14 C 3.357544 4.912390 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418643 2.485166 2.960478 16 C 3.612102 2.337290 3.600071 2.810497 3.196754 17 C 4.727881 1.344100 3.985871 4.130512 4.408103 18 C 5.654181 2.403188 3.559650 5.047413 5.352890 19 C 5.840723 3.578564 2.340826 4.853871 5.128383 20 C 5.127898 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043028 4.676837 2.908478 3.875471 23 C 1.715246 6.067848 7.070926 4.513709 5.440524 24 C 2.543586 6.207136 6.667884 4.945360 5.920056 25 C 3.989726 7.227479 7.717022 6.399721 7.376925 26 C 4.706889 8.078152 9.050452 7.371819 8.335445 27 C 6.080715 9.165346 10.091710 8.702262 9.672435 28 C 6.768577 9.488080 9.982060 9.169493 10.147714 29 C 6.299528 8.782386 8.796591 8.416845 9.385620 30 C 4.984011 7.641995 7.586354 7.033259 8.001468 31 C 8.198321 10.746098 11.237614 10.595654 11.573777 32 H 7.349763 6.895406 5.482550 4.583093 3.631660 33 H 7.407200 7.256977 2.729028 4.921765 4.570601 34 H 3.018224 2.587543 4.477517 2.442040 2.841393 35 H 6.293310 2.667598 4.490993 6.025424 6.378044 36 H 3.734813 5.615811 3.049889 3.327898 4.061972 37 H 2.445127 6.680519 8.106832 5.281976 6.153436 38 H 4.432862 8.064151 9.387692 7.233579 8.164922 39 H 6.777193 9.909968 11.104499 9.497168 10.454780 40 H 7.123241 9.273811 8.937751 9.029046 9.979992 41 H 4.917423 7.245268 6.664592 6.578784 7.519678 42 H 5.271266 6.495195 2.225566 3.351894 3.511739 43 H 4.669691 6.972016 3.800552 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149759 0.000000 10 N 15.703771 14.236836 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605110 13 C 3.609055 2.433165 1.453565 4.889108 12.317393 14 C 4.483903 2.892179 2.443018 3.775252 11.368150 15 C 4.971079 3.803244 3.318039 3.608693 10.979044 16 C 5.595711 4.301715 4.237494 4.032437 11.141364 17 C 6.188686 5.257710 5.168529 4.840263 11.398708 18 C 6.461149 5.924858 5.537841 5.119919 11.272396 19 C 5.709975 5.415869 4.763857 5.067911 11.465380 20 C 4.812840 4.326411 3.558923 4.528932 11.473742 21 C 5.797500 4.356955 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045436 1.298976 8.870313 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578331 2.458343 5.386331 26 C 11.819911 10.043770 9.750482 3.742930 4.826512 27 C 13.055269 11.343749 10.981960 4.878183 3.505835 28 C 13.237171 11.694031 11.181561 5.072068 2.591268 29 C 12.207188 10.805684 10.183614 4.219299 3.506762 30 C 10.879734 9.433898 8.845311 2.835124 4.828024 31 C 14.596669 13.098709 12.549412 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201316 33 H 2.148521 3.227035 2.129288 7.348259 14.523181 34 H 5.900863 4.283895 4.497033 4.116739 11.224228 35 H 7.498413 7.007419 6.620402 5.564415 11.036545 36 H 6.053454 4.900909 4.048600 2.563373 9.699530 37 H 10.039788 8.015497 8.055065 3.345832 7.735468 38 H 11.858806 9.958854 9.807655 4.102789 5.627077 39 H 13.963050 12.181269 11.888669 5.843227 3.487547 40 H 12.527348 11.279542 10.552027 4.848000 3.489235 41 H 10.105107 8.806832 8.111065 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119046 43 H 4.151259 2.777277 2.083056 5.069453 12.363618 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728997 4.147449 2.693470 1.564603 0.000000 16 C 5.128742 5.061702 3.899323 2.590035 1.480202 17 C 5.859846 5.751934 4.987316 3.820589 2.451459 18 C 6.429684 5.890152 5.302980 4.367072 2.817369 19 C 5.896775 4.974745 4.499926 3.878084 2.432919 20 C 4.954904 3.927217 3.173986 2.670631 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502062 8.398433 6.064357 4.790259 4.901980 24 C 8.810225 8.384718 6.022281 4.833920 4.744003 25 C 10.213155 9.657221 7.297460 6.185318 5.977507 26 C 11.293660 10.883727 8.494766 7.339729 7.187798 27 C 12.586670 12.074056 9.691805 8.585294 8.361801 28 C 12.905839 12.177935 9.853837 8.844153 8.514010 29 C 11.980778 11.102970 8.849901 7.920188 7.527296 30 C 10.616613 9.799978 7.524130 6.552372 6.201283 31 C 14.302705 13.513425 11.209892 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893999 5.510620 33 H 3.150224 1.079875 2.880671 4.053927 4.431098 34 H 5.197126 5.480928 4.174466 2.767139 2.219658 35 H 7.490145 6.939137 6.342649 5.371269 3.809837 36 H 5.979200 4.909074 2.751989 2.176829 2.208760 37 H 9.266448 9.315648 7.002665 5.729707 5.880974 38 H 11.218085 11.004232 8.614083 7.404875 7.356896 39 H 13.434295 13.015119 10.615783 9.482711 9.295037 40 H 12.411971 11.377166 9.218722 8.392541 7.928373 41 H 9.945472 8.984408 6.793478 5.917837 5.503860 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120763 4.175544 4.701419 4.624034 3.882096 23 C 4.785562 5.663648 6.406495 6.685828 6.159128 24 C 4.868169 5.629289 6.071523 6.229798 5.779769 25 C 6.116046 6.703831 6.959559 7.137225 6.835645 26 C 7.166935 7.728125 8.093913 8.394762 8.127381 27 C 8.372638 8.832773 9.065665 9.361697 9.184383 28 C 8.669430 9.043884 9.054456 9.244650 9.139902 29 C 7.830750 8.192825 8.061777 8.124702 8.018819 30 C 6.527824 6.990420 6.956048 6.995190 6.788711 31 C 10.029754 10.332844 10.260022 10.452307 10.416201 32 H 5.678990 6.343379 7.039253 6.656101 5.813240 33 H 5.513168 6.108103 5.996184 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393327 4.393466 3.716288 2.719980 37 H 5.619811 6.447355 7.277649 7.658509 7.171682 38 H 7.203228 7.825997 8.373845 8.754023 8.435859 39 H 9.221522 9.674641 9.978364 10.340774 10.172240 40 H 8.333581 8.617136 8.309178 8.278346 8.238824 41 H 5.998268 6.449353 6.271853 6.162870 5.940918 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480734 10.914475 33 H 5.013458 6.460470 8.788293 8.611401 9.788184 34 H 2.957257 3.082343 4.330643 4.711497 6.048847 35 H 4.911960 5.352010 6.820732 6.401358 7.109064 36 H 1.084771 2.124515 4.474397 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206923 7.349715 43 H 3.055405 4.069635 6.033439 6.079951 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928500 13.250634 13.647950 12.780758 11.405860 33 H 11.075541 12.195838 12.177295 11.026027 9.778400 34 H 6.957566 8.235221 8.702318 8.003029 6.681357 35 H 8.179959 9.038555 8.958999 7.997379 7.017609 36 H 6.266679 7.325064 7.300058 6.200682 4.911998 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629501 9.736899 9.744166 8.637512 7.372446 43 H 8.475196 9.679290 9.902799 8.966646 7.654557 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093417 5.613457 6.080081 0.000000 35 H 10.079099 8.068074 6.990097 4.187498 0.000000 36 H 8.614025 6.907120 4.888416 3.966267 5.163313 37 H 6.629583 9.734657 9.760876 5.038969 7.636616 38 H 4.579475 11.774138 11.296475 6.834194 8.512064 39 H 2.673054 14.055449 13.177911 9.004532 9.927034 40 H 2.673625 13.260588 11.199749 8.624843 8.188733 41 H 4.594424 10.786815 8.888495 6.298050 6.382619 42 H 11.046239 5.198020 2.576386 4.787133 6.238436 43 H 11.257244 4.795942 3.547663 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630407 2.244215 0.000000 39 H 8.328809 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093083 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880016 10.713758 8.884016 43 H 3.190407 6.906007 8.539480 10.563562 9.380960 41 42 43 41 H 0.000000 42 H 6.534176 0.000000 43 H 6.999219 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196597 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134588588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000041 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2224 2139. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3110 2927. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001076 0.000000107 -0.000000464 2 9 0.000000554 0.000001967 -0.000000466 3 9 0.000001402 -0.000000220 0.000000568 4 8 -0.000000505 -0.000000101 -0.000000245 5 1 -0.000000547 -0.000000029 -0.000000144 6 7 0.000000865 -0.000000284 0.000000451 7 7 -0.000000083 -0.000000327 0.000000058 8 7 0.000000401 -0.000000598 0.000000182 9 7 -0.000000225 -0.000000171 0.000000026 10 7 -0.000000452 -0.000000343 -0.000000140 11 6 0.000000151 -0.000000287 0.000000241 12 6 0.000000859 -0.000000568 0.000000623 13 6 0.000000226 -0.000000779 0.000000344 14 6 -0.000000103 -0.000000377 0.000000170 15 6 0.000000469 0.000000206 0.000000033 16 6 0.000000314 0.000000898 -0.000000156 17 6 0.000000831 0.000001261 -0.000000099 18 6 0.000001335 0.000001292 0.000000066 19 6 0.000001535 0.000000866 0.000000313 20 6 0.000001198 0.000000160 0.000000474 21 6 0.000000153 -0.000000209 0.000000138 22 6 -0.000000398 -0.000000203 -0.000000095 23 6 -0.000001189 0.000000189 -0.000000554 24 6 -0.000000763 -0.000000056 -0.000000270 25 6 -0.000000696 -0.000000079 -0.000000251 26 6 -0.000001156 0.000000043 -0.000000494 27 6 -0.000001106 0.000000040 -0.000000400 28 6 -0.000000594 -0.000000212 -0.000000111 29 6 -0.000000114 -0.000000351 0.000000107 30 6 -0.000000155 -0.000000318 0.000000024 31 6 -0.000000538 -0.000000231 -0.000000102 32 1 0.000000035 0.000000078 -0.000000036 33 1 0.000001226 -0.000000932 0.000000760 34 1 -0.000000149 0.000001028 -0.000000407 35 1 0.000001577 0.000001631 0.000000076 36 1 0.000000402 -0.000000577 0.000000388 37 1 -0.000001627 0.000000293 -0.000000730 38 1 -0.000001561 0.000000185 -0.000000668 39 1 -0.000001474 0.000000093 -0.000000604 40 1 0.000000319 -0.000000503 0.000000287 41 1 0.000000218 -0.000000403 0.000000219 42 1 0.000000618 -0.000000995 0.000000581 43 1 -0.000000177 -0.000001187 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 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 125 208 DE= 3.55D-11 DEPred=-1.69D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00241 0.00294 0.00389 0.00655 0.00904 Eigenvalues --- 0.01236 0.01421 0.01571 0.01675 0.01829 Eigenvalues --- 0.01887 0.01979 0.02004 0.02052 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02185 0.02212 Eigenvalues --- 0.02228 0.02238 0.02267 0.02363 0.02450 Eigenvalues --- 0.02485 0.02560 0.02598 0.02639 0.02843 Eigenvalues --- 0.03119 0.03836 0.04604 0.05372 0.05686 Eigenvalues --- 0.05753 0.05954 0.06644 0.06824 0.07600 Eigenvalues --- 0.08081 0.08519 0.09236 0.10315 0.12489 Eigenvalues --- 0.13124 0.14594 0.15575 0.15826 0.15894 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16096 Eigenvalues --- 0.16497 0.17518 0.19449 0.20465 0.21270 Eigenvalues --- 0.22017 0.22548 0.22884 0.22959 0.23984 Eigenvalues --- 0.24106 0.24313 0.24397 0.24714 0.24997 Eigenvalues --- 0.25417 0.25855 0.26232 0.27304 0.28760 Eigenvalues --- 0.29249 0.29861 0.30885 0.31907 0.32474 Eigenvalues --- 0.33199 0.34304 0.34416 0.34975 0.35153 Eigenvalues --- 0.35288 0.35343 0.35392 0.35440 0.35475 Eigenvalues --- 0.35537 0.35638 0.35769 0.35811 0.35989 Eigenvalues --- 0.36026 0.36257 0.36964 0.40875 0.42617 Eigenvalues --- 0.42767 0.43772 0.45050 0.46096 0.46663 Eigenvalues --- 0.46949 0.47893 0.48462 0.49572 0.50031 Eigenvalues --- 0.51621 0.51627 0.51830 0.53041 0.53980 Eigenvalues --- 0.54669 0.56700 0.57465 0.59161 0.60838 Eigenvalues --- 0.65047 0.68276 1.32990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.73635273D-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= 2.40899061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 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0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 0.00000 0.00000 -0.00000 -0.00000 -2.35889 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30849 0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81888 -0.00000 0.00000 0.00000 0.00000 -0.81888 D53 0.04938 0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.20897 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-1.131165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714806 5.283732 7.309055 2 9 0 -1.130373 7.886329 3.768916 3 9 0 3.826271 9.716509 3.933264 4 8 0 3.137636 5.680850 4.877201 5 1 0 3.380811 5.430047 3.960010 6 7 0 5.335967 7.391603 0.973729 7 7 0 4.510251 5.992797 2.527547 8 7 0 5.002904 7.110383 3.114389 9 7 0 2.012571 7.549082 8.470225 10 7 0 -0.431800 9.366582 15.445798 11 6 0 4.730246 6.212082 1.245472 12 6 0 5.485309 7.930068 2.170503 13 6 0 4.930808 7.266214 4.557777 14 6 0 3.525318 6.992673 5.056352 15 6 0 2.377722 8.046685 4.914704 16 6 0 1.039999 7.523734 4.556911 17 6 0 0.084629 8.353369 4.103951 18 6 0 0.277551 9.784801 4.203507 19 6 0 1.553432 10.216495 4.185619 20 6 0 2.587026 9.398809 4.376358 21 6 0 3.030342 7.621055 6.288092 22 6 0 2.280733 6.932599 7.358750 23 6 0 1.075160 5.487430 8.887481 24 6 0 1.326170 6.745623 9.353966 25 6 0 0.940857 7.293135 10.667807 26 6 0 0.253424 6.519205 11.609377 27 6 0 -0.101783 7.047213 12.837638 28 6 0 0.228717 8.370365 13.146680 29 6 0 0.915446 9.153489 12.215179 30 6 0 1.265604 8.614969 10.988925 31 6 0 -0.136859 8.921810 14.418780 32 1 0 4.443833 5.496622 0.488048 33 1 0 5.924479 8.890459 2.396132 34 1 0 0.834938 6.468751 4.676333 35 1 0 -0.580567 10.403760 4.459087 36 1 0 3.635166 8.426708 6.690384 37 1 0 0.561127 4.674042 9.376891 38 1 0 -0.009846 5.491655 11.387364 39 1 0 -0.634119 6.439723 13.560181 40 1 0 1.171384 10.179022 12.455062 41 1 0 1.797402 9.215160 10.261700 42 1 0 5.269820 8.266245 4.808505 43 1 0 5.592487 6.534112 5.027351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234609 0.000000 3 F 5.958502 5.286292 0.000000 4 O 2.845358 4.930348 4.201402 0.000000 5 H 3.743405 5.140099 4.309629 0.981466 0.000000 6 N 7.595543 7.061967 4.055023 4.795459 4.072862 7 N 5.583914 6.078084 4.038551 2.739024 1.908997 8 N 5.634133 6.216718 2.974377 2.937736 2.483905 9 N 2.562965 5.665169 5.345209 4.203080 5.167633 10 N 9.353297 11.791044 12.279742 11.748223 12.726179 11 C 6.835330 6.596797 4.508038 4.001008 3.130697 12 C 6.901051 6.806180 3.008505 4.230457 3.725769 13 C 4.673588 6.143677 2.759341 2.414721 2.476151 14 C 3.357544 4.912389 2.961618 1.379591 1.914327 15 C 3.715680 3.693951 2.418642 2.485166 2.960477 16 C 3.612100 2.337290 3.600071 2.810496 3.196751 17 C 4.727878 1.344100 3.985871 4.130511 4.408100 18 C 5.654180 2.403188 3.559650 5.047412 5.352887 19 C 5.840723 3.578564 2.340825 4.853871 5.128381 20 C 5.127897 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043030 4.676836 2.908478 3.875471 23 C 1.715246 6.067850 7.070925 4.513708 5.440523 24 C 2.543586 6.207141 6.667884 4.945360 5.920056 25 C 3.989726 7.227487 7.717022 6.399721 7.376925 26 C 4.706889 8.078165 9.050453 7.371819 8.335445 27 C 6.080715 9.165360 10.091711 8.702261 9.672434 28 C 6.768577 9.488091 9.982061 9.169493 10.147713 29 C 6.299528 8.782393 8.796591 8.416845 9.385620 30 C 4.984011 7.641999 7.586354 7.033259 8.001468 31 C 8.198321 10.746110 11.237615 10.595654 11.573776 32 H 7.349764 6.895402 5.482548 4.583094 3.631661 33 H 7.407201 7.256979 2.729031 4.921766 4.570603 34 H 3.018222 2.587543 4.477517 2.442039 2.841390 35 H 6.293309 2.667598 4.490993 6.025424 6.378041 36 H 3.734814 5.615812 3.049888 3.327898 4.061972 37 H 2.445127 6.680520 8.106831 5.281976 6.153435 38 H 4.432862 8.064167 9.387693 7.233579 8.164921 39 H 6.777193 9.909985 11.104501 9.497167 10.454779 40 H 7.123241 9.273815 8.937750 9.029046 9.979992 41 H 4.917424 7.245267 6.664590 6.578784 7.519678 42 H 5.271267 6.495194 2.225566 3.351894 3.511740 43 H 4.669692 6.972015 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631428 6.149759 0.000000 10 N 15.703771 14.236835 13.663458 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889107 12.317390 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971079 3.803243 3.318039 3.608694 10.979047 16 C 5.595712 4.301713 4.237493 4.032439 11.141370 17 C 6.188686 5.257707 5.168528 4.840267 11.398718 18 C 6.461148 5.924854 5.537839 5.119924 11.272408 19 C 5.709975 5.415866 4.763856 5.067914 11.465389 20 C 4.812840 4.326408 3.558922 4.528933 11.473746 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045436 1.298976 8.870313 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578331 2.458343 5.386331 26 C 11.819912 10.043770 9.750481 3.742929 4.826512 27 C 13.055270 11.343748 10.981958 4.878183 3.505835 28 C 13.237171 11.694030 11.181560 5.072068 2.591268 29 C 12.207188 10.805684 10.183613 4.219299 3.506762 30 C 10.879735 9.433898 8.845311 2.835124 4.828024 31 C 14.596669 13.098709 12.549411 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129287 7.348260 14.523180 34 H 5.900864 4.283893 4.497033 4.116741 11.224234 35 H 7.498412 7.007415 6.620400 5.564421 11.036561 36 H 6.053454 4.900909 4.048600 2.563372 9.699528 37 H 10.039789 8.015497 8.055065 3.345831 7.735468 38 H 11.858807 9.958854 9.807653 4.102789 5.627077 39 H 13.963050 12.181268 11.888667 5.843227 3.487547 40 H 12.527348 11.279542 10.552027 4.848000 3.489235 41 H 10.105107 8.806832 8.111066 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119043 43 H 4.151258 2.777278 2.083056 5.069452 12.363614 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072343 3.612257 1.516181 0.000000 15 C 4.728996 4.147450 2.693470 1.564603 0.000000 16 C 5.128741 5.061703 3.899322 2.590034 1.480201 17 C 5.859844 5.751935 4.987316 3.820589 2.451459 18 C 6.429681 5.890152 5.302980 4.367072 2.817369 19 C 5.896773 4.974746 4.499926 3.878084 2.432919 20 C 4.954903 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687741 23 C 8.502062 8.398434 6.064357 4.790259 4.901980 24 C 8.810226 8.384718 6.022280 4.833920 4.744004 25 C 10.213155 9.657221 7.297458 6.185317 5.977509 26 C 11.293661 10.883727 8.494763 7.339728 7.187801 27 C 12.586670 12.074056 9.691802 8.585293 8.361804 28 C 12.905840 12.177935 9.853835 8.844152 8.514013 29 C 11.980778 11.102969 8.849901 7.920187 7.527297 30 C 10.616614 9.799978 7.524129 6.552372 6.201283 31 C 14.302705 13.513424 11.209890 10.236610 9.869976 32 H 1.080558 3.136397 4.464448 4.894000 5.510619 33 H 3.150224 1.079874 2.880671 4.053928 4.431100 34 H 5.197125 5.480929 4.174465 2.767138 2.219657 35 H 7.490141 6.939137 6.342649 5.371269 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266449 9.315648 7.002665 5.729706 5.880973 38 H 11.218086 11.004232 8.614080 7.404874 7.356900 39 H 13.434295 13.015118 10.615780 9.482710 9.295041 40 H 12.411970 11.377166 9.218722 8.392541 7.928373 41 H 9.945472 8.984408 6.793479 5.917837 5.503859 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074942 3.652118 2.647955 22 C 3.120763 4.175545 4.701420 4.624035 3.882096 23 C 4.785562 5.663649 6.406496 6.685829 6.159128 24 C 4.868171 5.629292 6.071527 6.229801 5.779770 25 C 6.116049 6.703836 6.959565 7.137230 6.835647 26 C 7.166942 7.728134 8.093924 8.394770 8.127385 27 C 8.372645 8.832784 9.065677 9.361706 9.184387 28 C 8.669435 9.043893 9.054466 9.244657 9.139905 29 C 7.830753 8.192830 8.061783 8.124706 8.018820 30 C 6.527825 6.990422 6.956052 6.995192 6.788712 31 C 10.029759 10.332854 10.260034 10.452315 10.416205 32 H 5.678989 6.343376 7.039249 6.656098 5.813239 33 H 5.513170 6.108106 5.996186 4.905780 3.913861 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393327 4.393467 3.716288 2.719980 37 H 5.619810 6.447355 7.277649 7.658509 7.171682 38 H 7.203236 7.826010 8.373858 8.754033 8.435864 39 H 9.221531 9.674654 9.978379 10.340784 10.172245 40 H 8.333583 8.617139 8.309182 8.278349 8.238825 41 H 5.998266 6.449352 6.271853 6.162869 5.940916 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049779 9.480735 10.914476 33 H 5.013459 6.460471 8.788294 8.611401 9.788184 34 H 2.957257 3.082344 4.330643 4.711499 6.048850 35 H 4.911962 5.352013 6.820734 6.401364 7.109073 36 H 1.084771 2.124515 4.474396 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477270 6.206922 7.349713 43 H 3.055405 4.069635 6.033439 6.079950 7.350410 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928502 13.250635 13.647951 12.780758 11.405860 33 H 11.075540 12.195837 12.177294 11.026027 9.778400 34 H 6.957572 8.235228 8.702323 8.003031 6.681359 35 H 8.179973 9.038571 8.959013 7.997387 7.017615 36 H 6.266677 7.325062 7.300057 6.200681 4.911998 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629498 9.736896 9.744164 8.637511 7.372445 43 H 8.475192 9.679286 9.902796 8.966645 7.654557 31 32 33 34 35 31 C 0.000000 32 H 15.059215 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093422 5.613456 6.080083 0.000000 35 H 10.079114 8.068069 6.990099 4.187498 0.000000 36 H 8.614024 6.907121 4.888417 3.966268 5.163315 37 H 6.629583 9.734658 9.760876 5.038968 7.636618 38 H 4.579475 11.774139 11.296474 6.834202 8.512081 39 H 2.673054 14.055451 13.177910 9.004540 9.927053 40 H 2.673625 13.260589 11.199749 8.624844 8.188739 41 H 4.594424 10.786815 8.888496 6.298049 6.382619 42 H 11.046236 5.198020 2.576386 4.787132 6.238436 43 H 11.257240 4.795942 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630405 2.244215 0.000000 39 H 8.328807 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093083 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880011 10.713754 8.884015 43 H 3.190408 6.906007 8.539474 10.563556 9.380960 41 42 43 41 H 0.000000 42 H 6.534176 0.000000 43 H 6.999221 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196596 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133697855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000008 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2111 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2106 1820. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001031 0.000000136 -0.000000430 2 9 0.000000486 0.000001965 -0.000000436 3 9 0.000001440 -0.000000196 0.000000578 4 8 -0.000000501 -0.000000086 -0.000000183 5 1 -0.000000516 -0.000000016 -0.000000144 6 7 0.000000739 -0.000000317 0.000000474 7 7 -0.000000012 -0.000000374 0.000000056 8 7 0.000000392 -0.000000533 0.000000339 9 7 -0.000000334 -0.000000189 -0.000000046 10 7 -0.000000507 -0.000000307 -0.000000170 11 6 0.000000222 -0.000000190 0.000000128 12 6 0.000000839 -0.000000665 0.000000507 13 6 0.000000231 -0.000000827 0.000000399 14 6 -0.000000028 -0.000000290 0.000000029 15 6 0.000000374 0.000000200 0.000000091 16 6 0.000000352 0.000000916 -0.000000197 17 6 0.000000947 0.000001288 -0.000000136 18 6 0.000001335 0.000001354 0.000000126 19 6 0.000001600 0.000000713 0.000000372 20 6 0.000001068 0.000000205 0.000000340 21 6 0.000000097 -0.000000245 0.000000093 22 6 -0.000000342 -0.000000143 -0.000000088 23 6 -0.000001205 0.000000144 -0.000000479 24 6 -0.000000713 -0.000000049 -0.000000246 25 6 -0.000000658 -0.000000116 -0.000000222 26 6 -0.000001166 0.000000064 -0.000000520 27 6 -0.000001187 -0.000000129 -0.000000490 28 6 -0.000000558 -0.000000223 -0.000000229 29 6 0.000000000 -0.000000301 -0.000000011 30 6 -0.000000109 -0.000000351 0.000000030 31 6 -0.000000570 -0.000000168 0.000000163 32 1 0.000000027 0.000000096 -0.000000012 33 1 0.000001214 -0.000000915 0.000000765 34 1 -0.000000158 0.000001015 -0.000000390 35 1 0.000001586 0.000001623 0.000000099 36 1 0.000000417 -0.000000617 0.000000363 37 1 -0.000001633 0.000000287 -0.000000727 38 1 -0.000001615 0.000000219 -0.000000678 39 1 -0.000001543 0.000000118 -0.000000601 40 1 0.000000341 -0.000000487 0.000000321 41 1 0.000000251 -0.000000419 0.000000253 42 1 0.000000612 -0.000000997 0.000000573 43 1 -0.000000184 -0.000001193 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000068 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= -1.55D-11 DEPred=-1.13D-12 R= 1.37D+01 Trust test= 1.37D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00241 0.00294 0.00389 0.00655 0.00904 Eigenvalues --- 0.01236 0.01421 0.01571 0.01675 0.01829 Eigenvalues --- 0.01887 0.01979 0.02004 0.02052 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02185 0.02212 Eigenvalues --- 0.02228 0.02238 0.02267 0.02363 0.02450 Eigenvalues --- 0.02485 0.02560 0.02598 0.02639 0.02843 Eigenvalues --- 0.03119 0.03836 0.04604 0.05372 0.05686 Eigenvalues --- 0.05753 0.05954 0.06644 0.06824 0.07600 Eigenvalues --- 0.08081 0.08519 0.09236 0.10315 0.12489 Eigenvalues --- 0.13124 0.14594 0.15575 0.15826 0.15894 Eigenvalues --- 0.15966 0.16001 0.16003 0.16019 0.16096 Eigenvalues --- 0.16497 0.17518 0.19449 0.20465 0.21270 Eigenvalues --- 0.22017 0.22548 0.22884 0.22959 0.23984 Eigenvalues --- 0.24106 0.24313 0.24397 0.24714 0.24997 Eigenvalues --- 0.25417 0.25855 0.26232 0.27304 0.28760 Eigenvalues --- 0.29249 0.29861 0.30885 0.31907 0.32474 Eigenvalues --- 0.33199 0.34304 0.34416 0.34975 0.35153 Eigenvalues --- 0.35288 0.35343 0.35392 0.35440 0.35475 Eigenvalues --- 0.35537 0.35638 0.35769 0.35811 0.35989 Eigenvalues --- 0.36026 0.36257 0.36964 0.40875 0.42617 Eigenvalues --- 0.42767 0.43772 0.45050 0.46096 0.46663 Eigenvalues --- 0.46949 0.47893 0.48462 0.49572 0.50031 Eigenvalues --- 0.51621 0.51627 0.51830 0.53041 0.53980 Eigenvalues --- 0.54669 0.56700 0.57465 0.59161 0.60838 Eigenvalues --- 0.65047 0.68276 1.32990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.19021249D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.40899049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73867 0.00000 0.00000 0.00001 0.00001 1.73868 D7 2.95991 -0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87345 -0.00000 0.00000 -0.00001 -0.00001 -0.87345 D21 -3.02865 0.00000 0.00000 -0.00001 -0.00001 -3.02866 D22 1.18403 -0.00000 0.00000 -0.00001 -0.00001 1.18402 D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24966 D24 0.09447 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 -0.00000 0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00001 0.00001 -3.14021 D30 1.14688 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66592 0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55258 D36 -0.92706 -0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81888 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05222 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06716 0.00000 0.00000 0.00001 0.00001 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10105 -0.00000 0.00000 0.00003 0.00003 -0.10102 D76 3.01425 0.00000 0.00000 0.00003 0.00003 3.01428 D77 1.23576 -0.00000 0.00000 0.00003 0.00003 1.23579 D78 -1.93213 0.00000 0.00000 0.00003 0.00003 -1.93210 D79 -2.69642 -0.00000 0.00000 0.00002 0.00002 -2.69640 D80 0.41888 0.00000 0.00000 0.00003 0.00003 0.41890 D81 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13146 -0.00000 0.00000 -0.00006 -0.00006 -3.13152 D86 0.01015 -0.00000 0.00000 -0.00006 -0.00006 0.01010 D87 0.01009 -0.00000 0.00000 -0.00006 -0.00006 0.01003 D88 -3.13148 -0.00000 0.00000 -0.00005 -0.00005 -3.13153 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.968883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714877 5.283710 7.309076 2 9 0 -1.130382 7.886330 3.768999 3 9 0 3.826264 9.716508 3.933254 4 8 0 3.137653 5.680846 4.877196 5 1 0 3.380823 5.430044 3.960003 6 7 0 5.335922 7.391613 0.973702 7 7 0 4.510248 5.992795 2.527530 8 7 0 5.002897 7.110385 3.114366 9 7 0 2.012596 7.549075 8.470226 10 7 0 -0.431886 9.366614 15.445750 11 6 0 4.730220 6.212084 1.245452 12 6 0 5.485277 7.930078 2.170473 13 6 0 4.930818 7.266215 4.557755 14 6 0 3.525335 6.992669 5.056346 15 6 0 2.377735 8.046679 4.914718 16 6 0 1.040006 7.523729 4.556945 17 6 0 0.084627 8.353367 4.104012 18 6 0 0.277550 9.784799 4.203574 19 6 0 1.553431 10.216492 4.185661 20 6 0 2.587029 9.398806 4.376374 21 6 0 3.030373 7.621046 6.288096 22 6 0 2.280774 6.932587 7.358759 23 6 0 1.075220 5.487410 8.887497 24 6 0 1.326203 6.745613 9.353971 25 6 0 0.940867 7.293132 10.667802 26 6 0 0.253379 6.519222 11.609347 27 6 0 -0.101851 7.047237 12.837598 28 6 0 0.228681 8.370379 13.146655 29 6 0 0.915465 9.153484 12.215178 30 6 0 1.265646 8.614955 10.988934 31 6 0 -0.136922 8.921833 14.418743 32 1 0 4.443804 5.496622 0.488032 33 1 0 5.924438 8.890474 2.396096 34 1 0 0.834948 6.468746 4.676365 35 1 0 -0.580563 10.403755 4.459178 36 1 0 3.635201 8.426699 6.690382 37 1 0 0.561202 4.674017 9.376913 38 1 0 -0.009921 5.491682 11.387320 39 1 0 -0.634231 6.439763 13.560122 40 1 0 1.171426 10.179008 12.455071 41 1 0 1.797485 9.215132 10.261727 42 1 0 5.269830 8.266247 4.808480 43 1 0 5.592505 6.534114 5.027320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234623 0.000000 3 F 5.958509 5.286291 0.000000 4 O 2.845355 4.930353 4.201402 0.000000 5 H 3.743404 5.140116 4.309629 0.981466 0.000000 6 N 7.595538 7.061978 4.055016 4.795454 4.072857 7 N 5.583912 6.078111 4.038556 2.739025 1.908996 8 N 5.634129 6.216731 2.974377 2.937735 2.483903 9 N 2.562965 5.665121 5.345210 4.203082 5.167635 10 N 9.353297 11.790914 12.279733 11.748227 12.726182 11 C 6.835328 6.596821 4.508038 4.001006 3.130694 12 C 6.901045 6.806185 3.008497 4.230453 3.725764 13 C 4.673582 6.143682 2.759344 2.414721 2.476149 14 C 3.357542 4.912392 2.961620 1.379591 1.914327 15 C 3.715688 3.693951 2.418643 2.485166 2.960480 16 C 3.612113 2.337290 3.600070 2.810498 3.196761 17 C 4.727890 1.344100 3.985870 4.130515 4.408113 18 C 5.654189 2.403188 3.559651 5.047414 5.352898 19 C 5.840730 3.578564 2.340826 4.853871 5.128388 20 C 5.127905 4.059019 1.353881 3.791733 4.068727 21 C 2.869856 4.871151 3.251105 2.401358 3.216103 22 C 1.743991 5.043014 4.676841 2.908479 3.875471 23 C 1.715246 6.067827 7.070929 4.513708 5.440523 24 C 2.543585 6.207090 6.667885 4.945361 5.920057 25 C 3.989726 7.227409 7.717020 6.399723 7.376926 26 C 4.706889 8.078047 9.050445 7.371822 8.335447 27 C 6.080715 9.165230 10.091702 8.702265 9.672436 28 C 6.768577 9.487981 9.982055 9.169495 10.147715 29 C 6.299528 8.782318 8.796591 8.416846 9.385622 30 C 4.984011 7.641944 7.586357 7.033260 8.001469 31 C 8.198321 10.745989 11.237608 10.595657 11.573779 32 H 7.349763 6.895433 5.482550 4.583092 3.631659 33 H 7.407194 7.256973 2.729015 4.921762 4.570597 34 H 3.018236 2.587544 4.477515 2.442042 2.841400 35 H 6.293316 2.667598 4.490994 6.025424 6.378052 36 H 3.734810 5.615805 3.049897 3.327898 4.061972 37 H 2.445127 6.680503 8.106836 5.281975 6.153435 38 H 4.432861 8.064031 9.387682 7.233583 8.164924 39 H 6.777193 9.909834 11.104488 9.497172 10.454782 40 H 7.123241 9.273756 8.937754 9.029048 9.979994 41 H 4.917423 7.245249 6.664600 6.578784 7.519679 42 H 5.271262 6.495197 2.225570 3.351895 3.511738 43 H 4.669681 6.972021 3.800555 2.603248 2.692522 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631433 6.149764 0.000000 10 N 15.703771 14.236845 13.663473 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320800 2.198008 1.339970 7.203580 14.605117 13 C 3.609055 2.433165 1.453566 4.889116 12.317415 14 C 4.483901 2.892181 2.443018 3.775254 11.368154 15 C 4.971075 3.803251 3.318040 3.608681 10.979018 16 C 5.595711 4.301728 4.237498 4.032411 11.141309 17 C 6.188693 5.257729 5.168538 4.840225 11.398618 18 C 6.461157 5.924876 5.537849 5.119880 11.272298 19 C 5.709980 5.415883 4.763863 5.067884 11.465312 20 C 4.812839 4.326420 3.558926 4.528919 11.473708 21 C 5.797498 4.356958 3.771497 2.408888 9.944691 22 C 7.093207 5.403196 5.045437 1.298976 8.870313 23 C 9.187368 7.245965 7.168664 2.302879 7.767256 24 C 9.312576 7.570018 7.251470 1.377567 6.860779 25 C 10.644331 8.983060 8.578338 2.458343 5.386332 26 C 11.819910 10.043777 9.750493 3.742930 4.826512 27 C 13.055268 11.343756 10.981971 4.878183 3.505836 28 C 13.237170 11.694038 11.181572 5.072068 2.591269 29 C 12.207187 10.805690 10.183621 4.219299 3.506762 30 C 10.879733 9.433903 8.845315 2.835123 4.828024 31 C 14.596669 13.098717 12.549424 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592948 16.201313 33 H 2.148521 3.227035 2.129288 7.348259 14.523190 34 H 5.900862 4.283906 4.497037 4.116715 11.224177 35 H 7.498422 7.007438 6.620410 5.564367 11.036419 36 H 6.053453 4.900911 4.048601 2.563380 9.699542 37 H 10.039784 8.015497 8.055064 3.345832 7.735468 38 H 11.858804 9.958861 9.807667 4.102789 5.627077 39 H 13.963049 12.181278 11.888683 5.843227 3.487548 40 H 12.527348 11.279547 10.552033 4.848000 3.489234 41 H 10.105106 8.806834 8.111066 2.455910 5.645099 42 H 3.933812 3.308819 2.068162 4.953009 12.119071 43 H 4.151260 2.777275 2.083056 5.069467 12.363657 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612253 1.516181 0.000000 15 C 4.728999 4.147444 2.693470 1.564602 0.000000 16 C 5.128750 5.061700 3.899325 2.590035 1.480201 17 C 5.859863 5.751936 4.987320 3.820590 2.451458 18 C 6.429701 5.890154 5.302982 4.367072 2.817368 19 C 5.896788 4.974745 4.499927 3.878084 2.432918 20 C 4.954910 3.927213 3.173987 2.670632 1.470328 21 C 5.504807 4.803839 2.594547 1.468690 1.579008 22 C 6.625060 6.179170 3.870357 2.617947 2.687739 23 C 8.502060 8.398431 6.064359 4.790260 4.901978 24 C 8.810225 8.384718 6.022289 4.833921 4.743992 25 C 10.213155 9.657223 7.297472 6.185320 5.977491 26 C 11.293660 10.883732 8.494786 7.339732 7.187773 27 C 12.586669 12.074062 9.691827 8.585298 8.361774 28 C 12.905840 12.177940 9.853855 8.844156 8.513988 29 C 11.980779 11.102972 8.849913 7.920190 7.527281 30 C 10.616614 9.799980 7.524138 6.552374 6.201273 31 C 14.302706 13.513431 11.209913 10.236614 9.869949 32 H 1.080558 3.136397 4.464448 4.894000 5.510624 33 H 3.150224 1.079874 2.880672 4.053923 4.431089 34 H 5.197132 5.480926 4.174467 2.767139 2.219657 35 H 7.490164 6.939140 6.342649 5.371267 3.809836 36 H 5.979201 4.909073 2.751989 2.176829 2.208760 37 H 9.266446 9.315645 7.002666 5.729706 5.880973 38 H 11.218084 11.004238 8.614106 7.404879 7.356867 39 H 13.434294 13.015127 10.615809 9.482716 9.295006 40 H 12.411972 11.377168 9.218730 8.392543 7.928363 41 H 9.945473 8.984407 6.793478 5.917837 5.503860 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181476 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739510 4.074935 3.652113 2.647955 22 C 3.120755 4.175531 4.701405 4.624025 3.882093 23 C 4.785553 5.663631 6.406478 6.685818 6.159125 24 C 4.868144 5.629250 6.071483 6.229772 5.779757 25 C 6.116009 6.703774 6.959499 7.137185 6.835626 26 C 7.166881 7.728042 8.093828 8.394704 8.127351 27 C 8.372580 8.832683 9.065570 9.361632 9.184350 28 C 8.669381 9.043806 9.054372 9.244593 9.139874 29 C 7.830717 8.192771 8.061717 8.124661 8.018800 30 C 6.527800 6.990379 6.956003 6.995160 6.788699 31 C 10.029701 10.332760 10.259930 10.452244 10.416170 32 H 5.679002 6.343400 7.039275 6.656117 5.813248 33 H 5.513160 6.108098 5.996178 4.905770 3.913847 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324216 36 H 3.478785 4.393321 4.393458 3.716283 2.719981 37 H 5.619805 6.447343 7.277637 7.658502 7.171681 38 H 7.203165 7.825903 8.373750 8.753959 8.435825 39 H 9.221456 9.674537 9.978256 10.340699 10.172201 40 H 8.333557 8.617093 8.309128 8.278313 8.238811 41 H 5.998262 6.449339 6.271836 6.162861 5.940917 42 H 4.301861 5.233565 5.253073 4.242993 2.943948 43 H 4.682503 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777032 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703384 4.228931 32 H 6.336537 7.344902 9.049777 9.480733 10.914473 33 H 5.013454 6.460467 8.788291 8.611400 9.788186 34 H 2.957255 3.082336 4.330633 4.711474 6.048813 35 H 4.911951 5.351992 6.820709 6.401309 7.108990 36 H 1.084771 2.124517 4.474398 3.905410 4.936018 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737166 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402160 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149341 6.477273 6.206932 7.349730 43 H 3.055404 4.069637 6.033442 6.079965 7.350434 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783047 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928496 13.250629 13.647947 12.780757 11.405860 33 H 11.075547 12.195846 12.177301 11.026030 9.778401 34 H 6.957514 8.235167 8.702274 8.002999 6.681335 35 H 8.179852 9.038435 8.958892 7.997300 7.017550 36 H 6.266690 7.325076 7.300069 6.200689 4.912004 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629523 9.736924 9.744187 8.637526 7.372456 43 H 8.475232 9.679330 9.902831 8.966666 7.654570 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464216 4.165480 0.000000 34 H 10.093369 5.613466 6.080074 0.000000 35 H 10.078980 8.068099 6.990090 4.187498 0.000000 36 H 8.614037 6.907123 4.888414 3.966266 5.163302 37 H 6.629583 9.734654 9.760872 5.038962 7.636600 38 H 4.579475 11.774132 11.296483 6.834133 8.511947 39 H 2.673054 14.055444 13.177921 9.004469 9.926897 40 H 2.673625 13.260589 11.199751 8.624821 8.188668 41 H 4.594425 10.786818 8.888492 6.298045 6.382594 42 H 11.046263 5.198020 2.576386 4.787133 6.238433 43 H 11.257280 4.795940 3.547668 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630420 2.244214 0.000000 39 H 8.328823 4.695333 2.451466 0.000000 40 H 6.509410 6.336589 4.950424 4.296916 0.000000 41 H 4.093083 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880041 10.713786 8.884027 43 H 3.190406 6.906007 8.539522 10.563610 9.380974 41 42 43 41 H 0.000000 42 H 6.534177 0.000000 43 H 6.999217 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196612 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0144870834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000069 -0.000043 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2162 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1927 1841. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001102 0.000000068 -0.000000467 2 9 0.000000763 0.000001989 -0.000000420 3 9 0.000001177 -0.000000292 0.000000673 4 8 -0.000000423 -0.000000114 -0.000000341 5 1 -0.000000573 -0.000000059 -0.000000144 6 7 0.000000894 -0.000000395 0.000000139 7 7 -0.000000009 -0.000000037 0.000000083 8 7 0.000000307 -0.000000792 0.000000468 9 7 -0.000000182 -0.000000148 -0.000000055 10 7 -0.000000423 -0.000000381 -0.000000133 11 6 0.000000165 -0.000000222 0.000000309 12 6 0.000000749 -0.000000784 0.000000675 13 6 0.000000115 -0.000000720 0.000000242 14 6 -0.000000095 -0.000000361 0.000000352 15 6 0.000000870 0.000000443 0.000000087 16 6 0.000000172 0.000000938 -0.000000175 17 6 0.000000397 0.000001392 -0.000000261 18 6 0.000001445 0.000001264 0.000000062 19 6 0.000001501 0.000000795 0.000000342 20 6 0.000001334 0.000000213 0.000000369 21 6 0.000000326 -0.000000198 0.000000170 22 6 -0.000000452 -0.000000198 -0.000000120 23 6 -0.000001170 0.000000181 -0.000000646 24 6 -0.000000784 -0.000000053 -0.000000240 25 6 -0.000000696 -0.000000023 -0.000000236 26 6 -0.000001174 0.000000044 -0.000000465 27 6 -0.000001050 0.000000271 -0.000000275 28 6 -0.000000627 -0.000000264 -0.000000045 29 6 -0.000000228 -0.000000389 0.000000281 30 6 -0.000000190 -0.000000350 0.000000029 31 6 -0.000000480 -0.000000278 -0.000000334 32 1 0.000000038 0.000000085 -0.000000062 33 1 0.000001285 -0.000000805 0.000000808 34 1 -0.000000191 0.000000814 -0.000000410 35 1 0.000001608 0.000001593 0.000000047 36 1 0.000000345 -0.000000619 0.000000398 37 1 -0.000001630 0.000000275 -0.000000717 38 1 -0.000001542 0.000000166 -0.000000675 39 1 -0.000001440 0.000000106 -0.000000634 40 1 0.000000318 -0.000000555 0.000000270 41 1 0.000000232 -0.000000395 0.000000181 42 1 0.000000589 -0.000001015 0.000000584 43 1 -0.000000170 -0.000001187 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000069 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 210 DE= 2.59D-11 DEPred=-3.97D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00230 0.00272 0.00393 0.00636 0.00906 Eigenvalues --- 0.01235 0.01420 0.01570 0.01674 0.01829 Eigenvalues --- 0.01888 0.01981 0.02005 0.02052 0.02121 Eigenvalues --- 0.02133 0.02149 0.02175 0.02184 0.02212 Eigenvalues --- 0.02228 0.02238 0.02268 0.02363 0.02450 Eigenvalues --- 0.02489 0.02560 0.02598 0.02641 0.02837 Eigenvalues --- 0.03141 0.03836 0.04648 0.05360 0.05685 Eigenvalues --- 0.05756 0.05955 0.06644 0.06823 0.07602 Eigenvalues --- 0.08081 0.08523 0.09235 0.10319 0.12493 Eigenvalues --- 0.13138 0.14623 0.15582 0.15826 0.15896 Eigenvalues --- 0.15967 0.16001 0.16003 0.16020 0.16097 Eigenvalues --- 0.16507 0.17518 0.19471 0.20474 0.21267 Eigenvalues --- 0.22018 0.22565 0.22885 0.22955 0.23982 Eigenvalues --- 0.24104 0.24314 0.24398 0.24718 0.24997 Eigenvalues --- 0.25414 0.25855 0.26234 0.27390 0.28780 Eigenvalues --- 0.29280 0.29860 0.30911 0.31907 0.32530 Eigenvalues --- 0.33198 0.34307 0.34418 0.34976 0.35151 Eigenvalues --- 0.35288 0.35349 0.35392 0.35446 0.35474 Eigenvalues --- 0.35535 0.35638 0.35768 0.35807 0.35999 Eigenvalues --- 0.36032 0.36259 0.36965 0.40897 0.42634 Eigenvalues --- 0.42768 0.43784 0.45086 0.46098 0.46708 Eigenvalues --- 0.46965 0.47889 0.48459 0.49578 0.50102 Eigenvalues --- 0.51624 0.51706 0.51842 0.53052 0.53988 Eigenvalues --- 0.54678 0.56797 0.57494 0.59177 0.60838 Eigenvalues --- 0.65056 0.68276 1.33005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.48296665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.30447107D-03 Quartic linear search produced a step of -0.75019. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64432 0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 -0.00000 1.55331 A2 1.86995 0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 -0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 -0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 -0.00000 -0.00000 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2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 -0.00000 0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 -0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 0.00000 1.93407 A53 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 -0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 A77 3.14192 0.00000 0.00000 -0.00000 0.00000 3.14192 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00001 0.00000 3.12657 D3 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-0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000037 0.000004 NO Predicted change in Energy=-1.209372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714805 5.283733 7.309053 2 9 0 -1.130373 7.886317 3.768927 3 9 0 3.826267 9.716509 3.933264 4 8 0 3.137646 5.680847 4.877203 5 1 0 3.380818 5.430046 3.960011 6 7 0 5.335956 7.391612 0.973725 7 7 0 4.510251 5.992801 2.527545 8 7 0 5.002904 7.110387 3.114385 9 7 0 2.012583 7.549078 8.470228 10 7 0 -0.431815 9.366591 15.445789 11 6 0 4.730240 6.212088 1.245469 12 6 0 5.485303 7.930075 2.170499 13 6 0 4.930812 7.266217 4.557775 14 6 0 3.525324 6.992672 5.056352 15 6 0 2.377725 8.046680 4.914705 16 6 0 1.040003 7.523726 4.556914 17 6 0 0.084629 8.353359 4.103959 18 6 0 0.277547 9.784792 4.203518 19 6 0 1.553428 10.216489 4.185626 20 6 0 2.587024 9.398805 4.376360 21 6 0 3.030347 7.621053 6.288093 22 6 0 2.280740 6.932597 7.358752 23 6 0 1.075159 5.487431 8.887479 24 6 0 1.326176 6.745622 9.353968 25 6 0 0.940861 7.293134 10.667807 26 6 0 0.253411 6.519211 11.609370 27 6 0 -0.101800 7.047221 12.837629 28 6 0 0.228714 8.370369 13.146677 29 6 0 0.915462 9.153486 12.215183 30 6 0 1.265623 8.614963 10.988931 31 6 0 -0.136868 8.921817 14.418774 32 1 0 4.443825 5.496629 0.488045 33 1 0 5.924470 8.890467 2.396127 34 1 0 0.834944 6.468742 4.676334 35 1 0 -0.580571 10.403748 4.459102 36 1 0 3.635169 8.426709 6.690384 37 1 0 0.561121 4.674045 9.376887 38 1 0 -0.009870 5.491665 11.387352 39 1 0 -0.634151 6.439737 13.560166 40 1 0 1.171410 10.179015 12.455070 41 1 0 1.797434 9.215149 10.261711 42 1 0 5.269822 8.266249 4.808502 43 1 0 5.592495 6.534116 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234594 0.000000 3 F 5.958501 5.286292 0.000000 4 O 2.845359 4.930351 4.201403 0.000000 5 H 3.743406 5.140099 4.309630 0.981466 0.000000 6 N 7.595543 7.061961 4.055019 4.795459 4.072863 7 N 5.583916 6.078081 4.038550 2.739025 1.908998 8 N 5.634137 6.216717 2.974376 2.937737 2.483907 9 N 2.562965 5.665169 5.345209 4.203080 5.167632 10 N 9.353297 11.791026 12.279737 11.748223 12.726179 11 C 6.835330 6.596792 4.508034 4.001008 3.130698 12 C 6.901052 6.806177 3.008503 4.230457 3.725770 13 C 4.673594 6.143677 2.759342 2.414721 2.476152 14 C 3.357546 4.912390 2.961619 1.379591 1.914326 15 C 3.715675 3.693951 2.418643 2.485166 2.960475 16 C 3.612090 2.337290 3.600070 2.810497 3.196749 17 C 4.727865 1.344100 3.985871 4.130513 4.408099 18 C 5.654166 2.403189 3.559650 5.047413 5.352887 19 C 5.840712 3.578564 2.340825 4.853872 5.128381 20 C 5.127891 4.059018 1.353881 3.791733 4.068723 21 C 2.869856 4.871155 3.251099 2.401358 3.216101 22 C 1.743991 5.043027 4.676836 2.908478 3.875470 23 C 1.715246 6.067834 7.070923 4.513710 5.440524 24 C 2.543586 6.207133 6.667883 4.945360 5.920056 25 C 3.989726 7.227477 7.717020 6.399721 7.376925 26 C 4.706889 8.078143 9.050449 7.371820 8.335445 27 C 6.080715 9.165337 10.091707 8.702262 9.672434 28 C 6.768577 9.488078 9.982057 9.169493 10.147713 29 C 6.299528 8.782392 8.796589 8.416844 9.385619 30 C 4.984011 7.642002 7.586353 7.033258 8.001467 31 C 8.198322 10.746095 11.237611 10.595654 11.573776 32 H 7.349764 6.895395 5.482545 4.583094 3.631662 33 H 7.407203 7.256976 2.729028 4.921766 4.570603 34 H 3.018214 2.587543 4.477517 2.442041 2.841387 35 H 6.293292 2.667598 4.490994 6.025424 6.378041 36 H 3.734816 5.615810 3.049888 3.327898 4.061972 37 H 2.445127 6.680499 8.106828 5.281978 6.153436 38 H 4.432862 8.064136 9.387688 7.233580 8.164922 39 H 6.777194 9.909955 11.104495 9.497168 10.454780 40 H 7.123241 9.273821 8.937750 9.029046 9.979991 41 H 4.917423 7.245281 6.664591 6.578783 7.519677 42 H 5.271271 6.495195 2.225567 3.351894 3.511741 43 H 4.669703 6.972016 3.800553 2.603246 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631428 6.149758 0.000000 10 N 15.703769 14.236836 13.663460 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203578 14.605108 13 C 3.609055 2.433165 1.453566 4.889107 12.317394 14 C 4.483903 2.892177 2.443017 3.775252 11.368150 15 C 4.971074 3.803238 3.318036 3.608695 10.979043 16 C 5.595705 4.301708 4.237490 4.032442 11.141364 17 C 6.188680 5.257703 5.168526 4.840267 11.398704 18 C 6.461144 5.924851 5.537838 5.119920 11.272388 19 C 5.709971 5.415864 4.763855 5.067911 11.465373 20 C 4.812835 4.326405 3.558920 4.528932 11.473739 21 C 5.797498 4.356953 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870313 23 C 9.187372 7.245966 7.168666 2.302879 7.767257 24 C 9.312578 7.570015 7.251467 1.377567 6.860779 25 C 10.644331 8.983056 8.578331 2.458342 5.386332 26 C 11.819911 10.043771 9.750484 3.742929 4.826512 27 C 13.055268 11.343750 10.981961 4.878183 3.505836 28 C 13.237169 11.694031 11.181561 5.072068 2.591268 29 C 12.207185 10.805683 10.183612 4.219299 3.506762 30 C 10.879732 9.433897 8.845309 2.835123 4.828024 31 C 14.596666 13.098709 12.549412 6.472229 1.157401 32 H 2.150057 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348258 14.523179 34 H 5.900857 4.283888 4.497030 4.116746 11.224231 35 H 7.498407 7.007413 6.620399 5.564415 11.036535 36 H 6.053453 4.900909 4.048601 2.563371 9.699528 37 H 10.039789 8.015500 8.055068 3.345831 7.735469 38 H 11.858806 9.958856 9.807657 4.102789 5.627077 39 H 13.963049 12.181271 11.888671 5.843227 3.487547 40 H 12.527344 11.279540 10.552024 4.848000 3.489235 41 H 10.105104 8.806829 8.111062 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119046 43 H 4.151259 2.777279 2.083056 5.069454 12.363623 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612256 1.516181 0.000000 15 C 4.728990 4.147446 2.693470 1.564603 0.000000 16 C 5.128734 5.061698 3.899322 2.590035 1.480201 17 C 5.859838 5.751931 4.987316 3.820590 2.451458 18 C 6.429676 5.890149 5.302980 4.367072 2.817369 19 C 5.896769 4.974743 4.499926 3.878084 2.432919 20 C 4.954898 3.927214 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594548 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687741 23 C 8.502062 8.398435 6.064362 4.790260 4.901976 24 C 8.810225 8.384718 6.022283 4.833920 4.744002 25 C 10.213154 9.657220 7.297461 6.185318 5.977507 26 C 11.293660 10.883727 8.494769 7.339729 7.187796 27 C 12.586669 12.074056 9.691808 8.585294 8.361799 28 C 12.905838 12.177934 9.853838 8.844153 8.514011 29 C 11.980776 11.102967 8.849900 7.920187 7.527298 30 C 10.616611 9.799976 7.524128 6.552372 6.201285 31 C 14.302704 13.513423 11.209893 10.236610 9.869973 32 H 1.080558 3.136397 4.464448 4.893998 5.510613 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197118 5.480925 4.174465 2.767139 2.219657 35 H 7.490137 6.939134 6.342648 5.371268 3.809837 36 H 5.979199 4.909073 2.751991 2.176830 2.208760 37 H 9.266450 9.315650 7.002671 5.729708 5.880968 38 H 11.218086 11.004234 8.614088 7.404875 7.356893 39 H 13.434295 13.015120 10.615787 9.482712 9.295034 40 H 12.411968 11.377162 9.218719 8.392540 7.928377 41 H 9.945469 8.984404 6.793474 5.917835 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181472 1.092836 2.117619 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725644 2.347881 1.331656 0.000000 21 C 2.639683 3.739514 4.074939 3.652115 2.647954 22 C 3.120763 4.175542 4.701415 4.624031 3.882094 23 C 4.785554 5.663635 6.406481 6.685817 6.159122 24 C 4.868169 5.629285 6.071516 6.229792 5.779766 25 C 6.116046 6.703829 6.959553 7.137220 6.835643 26 C 7.166932 7.728116 8.093902 8.394753 8.127376 27 C 8.372635 8.832766 9.065654 9.361688 9.184378 28 C 8.669430 9.043882 9.054450 9.244645 9.139899 29 C 7.830755 8.192829 8.061778 8.124701 8.018819 30 C 6.527829 6.990424 6.956050 6.995190 6.788712 31 C 10.029754 10.332841 10.260016 10.452301 10.416198 32 H 5.678981 6.343369 7.039244 6.656094 5.813233 33 H 5.513167 6.108103 5.996184 4.905778 3.913857 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393325 4.393462 3.716284 2.719978 37 H 5.619800 6.447338 7.277630 7.658495 7.171674 38 H 7.203221 7.825985 8.373830 8.754012 8.435853 39 H 9.221517 9.674629 9.978349 10.340762 10.172234 40 H 8.333589 8.617144 8.309183 8.278348 8.238826 41 H 5.998277 6.449364 6.271862 6.162875 5.940921 42 H 4.301861 5.233564 5.253074 4.242994 2.943949 43 H 4.682501 5.873574 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622631 5.703384 4.228931 32 H 6.336533 7.344900 9.049778 9.480733 10.914474 33 H 5.013458 6.460470 8.788295 8.611400 9.788183 34 H 2.957259 3.082346 4.330638 4.711500 6.048851 35 H 4.911958 5.352005 6.820714 6.401350 7.109057 36 H 1.084771 2.124515 4.474398 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477274 6.206924 7.349715 43 H 3.055408 4.069639 6.033449 6.079956 7.350416 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928500 13.250633 13.647948 12.780756 11.405858 33 H 11.075541 12.195838 12.177293 11.026024 9.778397 34 H 6.957566 8.235222 8.702322 8.003036 6.681365 35 H 8.179944 9.038540 8.958991 7.997379 7.017610 36 H 6.266678 7.325063 7.300057 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629503 9.736901 9.744166 8.637510 7.372443 43 H 8.475204 9.679298 9.902803 8.966646 7.654557 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093420 5.613447 6.080079 0.000000 35 H 10.079090 8.068064 6.990096 4.187498 0.000000 36 H 8.614024 6.907119 4.888416 3.966269 5.163309 37 H 6.629583 9.734657 9.760878 5.038960 7.636594 38 H 4.579475 11.774138 11.296476 6.834190 8.512045 39 H 2.673054 14.055449 13.177911 9.004530 9.927015 40 H 2.673625 13.260586 11.199744 8.624852 8.188739 41 H 4.594425 10.786813 8.888490 6.298062 6.382629 42 H 11.046239 5.198020 2.576386 4.787133 6.238436 43 H 11.257248 4.795943 3.547662 4.770930 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545229 0.000000 38 H 6.630408 2.244215 0.000000 39 H 8.328809 4.695334 2.451467 0.000000 40 H 6.509401 6.336589 4.950424 4.296916 0.000000 41 H 4.093078 4.788842 4.289260 4.949275 2.476240 42 H 2.497863 7.479702 8.880019 10.713761 8.884012 43 H 3.190412 6.906019 8.539490 10.563572 9.380958 41 42 43 41 H 0.000000 42 H 6.534171 0.000000 43 H 6.999215 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139040032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000023 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000054 0.000032 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1764 1228. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000994 0.000000053 -0.000000401 2 9 0.000000755 0.000002019 -0.000000397 3 9 0.000001273 -0.000000317 0.000000609 4 8 -0.000000604 -0.000000024 -0.000000127 5 1 -0.000000468 -0.000000066 -0.000000251 6 7 0.000000792 -0.000000422 0.000000350 7 7 0.000000024 -0.000000194 0.000000069 8 7 0.000000352 -0.000000703 0.000000376 9 7 -0.000000496 -0.000000064 -0.000000130 10 7 -0.000000508 -0.000000251 0.000000074 11 6 0.000000194 -0.000000205 0.000000200 12 6 0.000000784 -0.000000641 0.000000642 13 6 0.000000197 -0.000000769 0.000000289 14 6 0.000000012 -0.000000418 0.000000092 15 6 0.000000691 0.000000431 0.000000115 16 6 0.000000267 0.000000812 -0.000000200 17 6 0.000000424 0.000001526 -0.000000248 18 6 0.000001414 0.000001214 0.000000078 19 6 0.000001500 0.000000615 0.000000361 20 6 0.000001267 0.000000425 0.000000356 21 6 0.000000220 -0.000000259 0.000000178 22 6 -0.000000414 -0.000000125 -0.000000077 23 6 -0.000001114 0.000000092 -0.000000459 24 6 -0.000000750 -0.000000099 -0.000000342 25 6 -0.000000681 -0.000000120 -0.000000237 26 6 -0.000001326 0.000000060 -0.000000378 27 6 -0.000001070 0.000000210 -0.000000417 28 6 -0.000000608 -0.000000152 -0.000000029 29 6 -0.000000197 -0.000000510 0.000000232 30 6 -0.000000037 -0.000000187 0.000000174 31 6 -0.000000398 -0.000000458 -0.000000622 32 1 0.000000037 0.000000095 -0.000000038 33 1 0.000001267 -0.000000848 0.000000754 34 1 -0.000000171 0.000000875 -0.000000385 35 1 0.000001608 0.000001614 0.000000091 36 1 0.000000443 -0.000000653 0.000000377 37 1 -0.000001585 0.000000282 -0.000000718 38 1 -0.000001621 0.000000208 -0.000000702 39 1 -0.000001509 0.000000114 -0.000000666 40 1 0.000000367 -0.000000544 0.000000278 41 1 0.000000268 -0.000000422 0.000000232 42 1 0.000000622 -0.000001025 0.000000570 43 1 -0.000000228 -0.000001167 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000069 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 125 211 DE= -2.91D-11 DEPred=-1.21D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00123 0.00255 0.00405 0.00631 0.00921 Eigenvalues --- 0.01238 0.01422 0.01570 0.01667 0.01829 Eigenvalues --- 0.01890 0.01977 0.02011 0.02053 0.02121 Eigenvalues --- 0.02132 0.02151 0.02174 0.02182 0.02210 Eigenvalues --- 0.02228 0.02237 0.02270 0.02362 0.02450 Eigenvalues --- 0.02497 0.02560 0.02597 0.02650 0.02824 Eigenvalues --- 0.03161 0.03840 0.04957 0.05334 0.05690 Eigenvalues --- 0.05756 0.05960 0.06655 0.06826 0.07604 Eigenvalues --- 0.08081 0.08532 0.09241 0.10327 0.12502 Eigenvalues --- 0.13166 0.14755 0.15587 0.15827 0.15897 Eigenvalues --- 0.15968 0.16001 0.16005 0.16022 0.16098 Eigenvalues --- 0.16511 0.17518 0.19475 0.20476 0.21265 Eigenvalues --- 0.22019 0.22632 0.22885 0.22958 0.23982 Eigenvalues --- 0.24104 0.24314 0.24389 0.24717 0.24997 Eigenvalues --- 0.25422 0.25855 0.26240 0.27491 0.28856 Eigenvalues --- 0.29291 0.29866 0.30990 0.31907 0.32649 Eigenvalues --- 0.33199 0.34313 0.34418 0.34975 0.35164 Eigenvalues --- 0.35294 0.35360 0.35392 0.35452 0.35475 Eigenvalues --- 0.35539 0.35637 0.35782 0.35819 0.36006 Eigenvalues --- 0.36092 0.36297 0.36971 0.41133 0.42730 Eigenvalues --- 0.42790 0.43782 0.45160 0.46118 0.46852 Eigenvalues --- 0.47109 0.47887 0.48471 0.49573 0.50370 Eigenvalues --- 0.51622 0.51803 0.52050 0.53100 0.53984 Eigenvalues --- 0.54738 0.57108 0.57561 0.59351 0.60839 Eigenvalues --- 0.65131 0.68277 1.32986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.18153378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31645 0.68355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 0.00000 3.29566 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 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-0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.865640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714849 5.283720 7.309068 2 9 0 -1.130378 7.886321 3.768958 3 9 0 3.826263 9.716509 3.933255 4 8 0 3.137648 5.680849 4.877200 5 1 0 3.380820 5.430047 3.960008 6 7 0 5.335944 7.391609 0.973715 7 7 0 4.510248 5.992799 2.527539 8 7 0 5.002900 7.110386 3.114377 9 7 0 2.012583 7.549080 8.470225 10 7 0 -0.431842 9.366597 15.445775 11 6 0 4.730232 6.212085 1.245463 12 6 0 5.485293 7.930075 2.170487 13 6 0 4.930814 7.266218 4.557766 14 6 0 3.525328 6.992673 5.056350 15 6 0 2.377728 8.046681 4.914711 16 6 0 1.040003 7.523728 4.556929 17 6 0 0.084626 8.353362 4.103982 18 6 0 0.277546 9.784795 4.203540 19 6 0 1.553426 10.216490 4.185638 20 6 0 2.587024 9.398806 4.376364 21 6 0 3.030358 7.621052 6.288094 22 6 0 2.280755 6.932594 7.358755 23 6 0 1.075196 5.487419 8.887491 24 6 0 1.326188 6.745619 9.353969 25 6 0 0.940861 7.293135 10.667804 26 6 0 0.253387 6.519219 11.609355 27 6 0 -0.101832 7.047230 12.837612 28 6 0 0.228699 8.370373 13.146667 29 6 0 0.915469 9.153482 12.215185 30 6 0 1.265638 8.614958 10.988936 31 6 0 -0.136890 8.921822 14.418762 32 1 0 4.443816 5.496624 0.488041 33 1 0 5.924460 8.890468 2.396112 34 1 0 0.834945 6.468744 4.676350 35 1 0 -0.580570 10.403750 4.459132 36 1 0 3.635183 8.426707 6.690383 37 1 0 0.561174 4.674027 9.376905 38 1 0 -0.009910 5.491679 11.387330 39 1 0 -0.634201 6.439752 13.560140 40 1 0 1.171430 10.179007 12.455078 41 1 0 1.797467 9.215138 10.261724 42 1 0 5.269824 8.266251 4.808491 43 1 0 5.592498 6.534118 5.027335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845356 4.930351 4.201402 0.000000 5 H 3.743404 5.140106 4.309628 0.981466 0.000000 6 N 7.595540 7.061972 4.055018 4.795457 4.072860 7 N 5.583911 6.078093 4.038551 2.739024 1.908996 8 N 5.634130 6.216724 2.974376 2.937736 2.483904 9 N 2.562965 5.665143 5.345211 4.203081 5.167633 10 N 9.353297 11.790980 12.279740 11.748224 12.726180 11 C 6.835327 6.596806 4.508035 4.001006 3.130695 12 C 6.901048 6.806184 3.008502 4.230455 3.725766 13 C 4.673584 6.143679 2.759343 2.414721 2.476150 14 C 3.357543 4.912391 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960478 16 C 3.612107 2.337290 3.600070 2.810497 3.196755 17 C 4.727885 1.344100 3.985870 4.130513 4.408106 18 C 5.654185 2.403188 3.559650 5.047413 5.352892 19 C 5.840726 3.578564 2.340826 4.853871 5.128384 20 C 5.127902 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251103 2.401358 3.216102 22 C 1.743991 5.043022 4.676839 2.908478 3.875471 23 C 1.715246 6.067838 7.070928 4.513708 5.440522 24 C 2.543586 6.207114 6.667886 4.945360 5.920056 25 C 3.989726 7.227446 7.717022 6.399721 7.376925 26 C 4.706889 8.078094 9.050449 7.371821 8.335445 27 C 6.080715 9.165285 10.091707 8.702263 9.672435 28 C 6.768577 9.488036 9.982060 9.169494 10.147714 29 C 6.299528 8.782365 8.796595 8.416845 9.385621 30 C 4.984011 7.641982 7.586359 7.033259 8.001468 31 C 8.198321 10.746050 11.237614 10.595655 11.573777 32 H 7.349762 6.895412 5.482546 4.583092 3.631659 33 H 7.407198 7.256980 2.729026 4.921765 4.570601 34 H 3.018230 2.587543 4.477516 2.442040 2.841393 35 H 6.293313 2.667599 4.490994 6.025424 6.378046 36 H 3.734812 5.615809 3.049894 3.327898 4.061972 37 H 2.445127 6.680513 8.106834 5.281975 6.153434 38 H 4.432862 8.064077 9.387686 7.233581 8.164923 39 H 6.777193 9.909894 11.104494 9.497169 10.454780 40 H 7.123241 9.273802 8.937758 9.029046 9.979992 41 H 4.917424 7.245278 6.664601 6.578783 7.519678 42 H 5.271264 6.495196 2.225569 3.351895 3.511739 43 H 4.669686 6.972018 3.800554 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149761 0.000000 10 N 15.703772 14.236839 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605114 13 C 3.609055 2.433165 1.453565 4.889112 12.317403 14 C 4.483903 2.892179 2.443018 3.775253 11.368151 15 C 4.971077 3.803244 3.318039 3.608687 10.979033 16 C 5.595712 4.301717 4.237495 4.032424 11.141340 17 C 6.188690 5.257714 5.168532 4.840245 11.398669 18 C 6.461153 5.924861 5.537844 5.119900 11.272354 19 C 5.709978 5.415871 4.763859 5.067897 11.465351 20 C 4.812839 4.326411 3.558923 4.528926 11.473728 21 C 5.797499 4.356955 3.771496 2.408888 9.944691 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187370 7.245963 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644333 8.983057 8.578335 2.458343 5.386331 26 C 11.819911 10.043773 9.750488 3.742930 4.826511 27 C 13.055269 11.343752 10.981966 4.878183 3.505835 28 C 13.237171 11.694033 11.181566 5.072068 2.591268 29 C 12.207188 10.805685 10.183616 4.219299 3.506762 30 C 10.879735 9.433899 8.845312 2.835124 4.828024 31 C 14.596669 13.098712 12.549417 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201313 33 H 2.148521 3.227035 2.129288 7.348262 14.523187 34 H 5.900862 4.283896 4.497034 4.116727 11.224206 35 H 7.498418 7.007423 6.620404 5.564392 11.036491 36 H 6.053454 4.900909 4.048601 2.563376 9.699535 37 H 10.039786 8.015495 8.055064 3.345832 7.735468 38 H 11.858806 9.958857 9.807662 4.102789 5.627077 39 H 13.963050 12.181273 11.888677 5.843227 3.487547 40 H 12.527349 11.279542 10.552028 4.848000 3.489234 41 H 10.105108 8.806831 8.111064 2.455910 5.645098 42 H 3.933812 3.308818 2.068162 4.953004 12.119058 43 H 4.151259 2.777278 2.083056 5.069461 12.363636 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728996 4.147448 2.693470 1.564603 0.000000 16 C 5.128743 5.061702 3.899324 2.590035 1.480202 17 C 5.859851 5.751937 4.987318 3.820590 2.451459 18 C 6.429688 5.890155 5.302981 4.367072 2.817369 19 C 5.896778 4.974747 4.499926 3.878084 2.432918 20 C 4.954904 3.927217 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502060 8.398433 6.064358 4.790259 4.901979 24 C 8.810224 8.384719 6.022285 4.833920 4.743998 25 C 10.213154 9.657223 7.297466 6.185319 5.977500 26 C 11.293659 10.883731 8.494778 7.339730 7.187783 27 C 12.586669 12.074061 9.691817 8.585296 8.361787 28 C 12.905839 12.177939 9.853846 8.844154 8.514001 29 C 11.980778 11.102972 8.849905 7.920188 7.527292 30 C 10.616613 9.799980 7.524132 6.552373 6.201282 31 C 14.302705 13.513429 11.209901 10.236612 9.869963 32 H 1.080558 3.136397 4.464448 4.893999 5.510619 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197126 5.480928 4.174466 2.767139 2.219658 35 H 7.490150 6.939140 6.342649 5.371268 3.809837 36 H 5.979201 4.909074 2.751990 2.176830 2.208760 37 H 9.266446 9.315647 7.002665 5.729706 5.880973 38 H 11.218084 11.004237 8.614098 7.404877 7.356878 39 H 13.434294 13.015125 10.615798 9.482713 9.295019 40 H 12.411971 11.377167 9.218723 8.392541 7.928374 41 H 9.945472 8.984408 6.793474 5.917836 5.503867 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074938 3.652115 2.647955 22 C 3.120759 4.175537 4.701412 4.624030 3.882095 23 C 4.785557 5.663640 6.406487 6.685823 6.159127 24 C 4.868157 5.629270 6.071503 6.229785 5.779763 25 C 6.116028 6.703804 6.959531 7.137206 6.835636 26 C 7.166905 7.728078 8.093866 8.394730 8.127364 27 C 8.372607 8.832725 9.065615 9.361663 9.184365 28 C 8.669408 9.043849 9.054419 9.244625 9.139890 29 C 7.830740 8.192808 8.061759 8.124690 8.018815 30 C 6.527818 6.990409 6.956036 6.995183 6.788710 31 C 10.029731 10.332807 10.259982 10.452280 10.416188 32 H 5.678992 6.343384 7.039258 6.656104 5.813240 33 H 5.513169 6.108106 5.996187 4.905780 3.913858 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393325 4.393463 3.716286 2.719981 37 H 5.619808 6.447350 7.277644 7.658506 7.171682 38 H 7.203188 7.825939 8.373787 8.753983 8.435838 39 H 9.221484 9.674582 9.978304 10.340732 10.172218 40 H 8.333579 8.617130 8.309170 8.278343 8.238825 41 H 5.998276 6.449363 6.271863 6.162880 5.940926 42 H 4.301862 5.233565 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049776 9.480732 10.914473 33 H 5.013459 6.460470 8.788294 8.611403 9.788188 34 H 2.957257 3.082340 4.330638 4.711486 6.048831 35 H 4.911956 5.352002 6.820721 6.401334 7.109029 36 H 1.084771 2.124516 4.474397 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149340 6.477272 6.206928 7.349723 43 H 3.055405 4.069637 6.033441 6.079959 7.350423 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647948 12.780757 11.405859 33 H 11.075547 12.195845 12.177300 11.026031 9.778402 34 H 6.957537 8.235192 8.702299 8.003020 6.681353 35 H 8.179900 9.038492 8.958952 7.997353 7.017592 36 H 6.266685 7.325071 7.300063 6.200684 4.912000 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629514 9.736913 9.744176 8.637517 7.372449 43 H 8.475218 9.679313 9.902814 8.966652 7.654560 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464214 4.165480 0.000000 34 H 10.093396 5.613457 6.080081 0.000000 35 H 10.079047 8.068080 6.990099 4.187499 0.000000 36 H 8.614030 6.907121 4.888417 3.966267 5.163308 37 H 6.629583 9.734654 9.760875 5.038966 7.636610 38 H 4.579474 11.774133 11.296482 6.834156 8.511993 39 H 2.673054 14.055445 13.177919 9.004496 9.926958 40 H 2.673625 13.260589 11.199751 8.624841 8.188722 41 H 4.594424 10.786816 8.888495 6.298058 6.382628 42 H 11.046250 5.198020 2.576386 4.787133 6.238435 43 H 11.257260 4.795942 3.547664 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328817 4.695334 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093080 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880032 10.713775 8.884018 43 H 3.190408 6.906007 8.539508 10.563590 9.380961 41 42 43 41 H 0.000000 42 H 6.534172 0.000000 43 H 6.999211 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139951825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000032 -0.000020 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1871 37. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001097 0.000000099 -0.000000462 2 9 0.000000552 0.000001950 -0.000000440 3 9 0.000001462 -0.000000163 0.000000595 4 8 -0.000000440 -0.000000098 -0.000000230 5 1 -0.000000545 -0.000000020 -0.000000134 6 7 0.000000817 -0.000000340 0.000000451 7 7 -0.000000058 -0.000000289 0.000000066 8 7 0.000000374 -0.000000561 0.000000305 9 7 -0.000000227 -0.000000205 -0.000000024 10 7 -0.000000488 -0.000000303 -0.000000066 11 6 0.000000212 -0.000000209 0.000000179 12 6 0.000000851 -0.000000675 0.000000519 13 6 0.000000163 -0.000000817 0.000000326 14 6 -0.000000120 -0.000000273 0.000000141 15 6 0.000000413 0.000000225 0.000000071 16 6 0.000000309 0.000000964 -0.000000169 17 6 0.000000915 0.000001255 -0.000000148 18 6 0.000001423 0.000001350 0.000000100 19 6 0.000001551 0.000000809 0.000000347 20 6 0.000000992 0.000000085 0.000000384 21 6 0.000000163 -0.000000288 0.000000105 22 6 -0.000000392 -0.000000141 -0.000000085 23 6 -0.000001188 0.000000189 -0.000000590 24 6 -0.000000725 -0.000000019 -0.000000198 25 6 -0.000000642 -0.000000074 -0.000000236 26 6 -0.000001143 0.000000046 -0.000000547 27 6 -0.000001103 0.000000053 -0.000000326 28 6 -0.000000611 -0.000000204 -0.000000068 29 6 -0.000000122 -0.000000307 0.000000133 30 6 -0.000000160 -0.000000401 -0.000000007 31 6 -0.000000486 -0.000000288 -0.000000195 32 1 0.000000027 0.000000079 -0.000000012 33 1 0.000001225 -0.000000900 0.000000803 34 1 -0.000000148 0.000001017 -0.000000401 35 1 0.000001593 0.000001610 0.000000064 36 1 0.000000396 -0.000000609 0.000000380 37 1 -0.000001660 0.000000282 -0.000000722 38 1 -0.000001573 0.000000185 -0.000000681 39 1 -0.000001469 0.000000105 -0.000000613 40 1 0.000000303 -0.000000515 0.000000282 41 1 0.000000205 -0.000000400 0.000000189 42 1 0.000000596 -0.000000992 0.000000577 43 1 -0.000000144 -0.000001215 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000032 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 125 212 DE= 4.55D-13 DEPred=-4.87D-11 R=-9.35D-03 Trust test=-9.35D-03 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00238 0.00282 0.00399 0.00642 0.00914 Eigenvalues --- 0.01237 0.01424 0.01569 0.01674 0.01829 Eigenvalues --- 0.01888 0.01980 0.02005 0.02054 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02237 0.02270 0.02365 0.02450 Eigenvalues --- 0.02492 0.02559 0.02598 0.02645 0.02833 Eigenvalues --- 0.03234 0.03835 0.04698 0.05350 0.05681 Eigenvalues --- 0.05754 0.05953 0.06638 0.06822 0.07603 Eigenvalues --- 0.08081 0.08528 0.09238 0.10338 0.12496 Eigenvalues --- 0.13152 0.14689 0.15588 0.15828 0.15897 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16519 0.17518 0.19496 0.20483 0.21268 Eigenvalues --- 0.22019 0.22595 0.22885 0.22969 0.23982 Eigenvalues --- 0.24105 0.24313 0.24398 0.24717 0.24997 Eigenvalues --- 0.25419 0.25855 0.26238 0.27466 0.28820 Eigenvalues --- 0.29310 0.29861 0.30955 0.31909 0.32573 Eigenvalues --- 0.33199 0.34311 0.34422 0.34976 0.35155 Eigenvalues --- 0.35292 0.35356 0.35391 0.35452 0.35475 Eigenvalues --- 0.35537 0.35638 0.35775 0.35816 0.36004 Eigenvalues --- 0.36048 0.36264 0.36967 0.41040 0.42704 Eigenvalues --- 0.42775 0.43788 0.45135 0.46109 0.46804 Eigenvalues --- 0.47026 0.47888 0.48458 0.49573 0.50250 Eigenvalues --- 0.51624 0.51789 0.51921 0.53072 0.53989 Eigenvalues --- 0.54751 0.56943 0.57523 0.59241 0.60838 Eigenvalues --- 0.65082 0.68276 1.32995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.30527558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.37763037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 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-0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.852119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714818 5.283729 7.309059 2 9 0 -1.130374 7.886318 3.768924 3 9 0 3.826265 9.716510 3.933264 4 8 0 3.137643 5.680849 4.877202 5 1 0 3.380817 5.430047 3.960010 6 7 0 5.335959 7.391609 0.973726 7 7 0 4.510252 5.992800 2.527546 8 7 0 5.002903 7.110387 3.114386 9 7 0 2.012574 7.549081 8.470225 10 7 0 -0.431809 9.366587 15.445792 11 6 0 4.730243 6.212086 1.245470 12 6 0 5.485303 7.930074 2.170499 13 6 0 4.930810 7.266218 4.557775 14 6 0 3.525322 6.992673 5.056352 15 6 0 2.377723 8.046682 4.914705 16 6 0 1.040000 7.523728 4.556914 17 6 0 0.084628 8.353360 4.103957 18 6 0 0.277546 9.784793 4.203514 19 6 0 1.553426 10.216490 4.185623 20 6 0 2.587022 9.398806 4.376359 21 6 0 3.030345 7.621054 6.288093 22 6 0 2.280739 6.932597 7.358752 23 6 0 1.075170 5.487427 8.887484 24 6 0 1.326175 6.745622 9.353967 25 6 0 0.940858 7.293135 10.667806 26 6 0 0.253402 6.519214 11.609366 27 6 0 -0.101807 7.047223 12.837627 28 6 0 0.228714 8.370368 13.146677 29 6 0 0.915466 9.153484 12.215186 30 6 0 1.265627 8.614962 10.988933 31 6 0 -0.136865 8.921815 14.418776 32 1 0 4.443830 5.496625 0.488047 33 1 0 5.924470 8.890466 2.396127 34 1 0 0.834942 6.468744 4.676336 35 1 0 -0.580573 10.403749 4.459096 36 1 0 3.635168 8.426709 6.690384 37 1 0 0.561141 4.674037 9.376896 38 1 0 -0.009886 5.491670 11.387346 39 1 0 -0.634161 6.439740 13.560162 40 1 0 1.171420 10.179011 12.455075 41 1 0 1.797441 9.215146 10.261715 42 1 0 5.269820 8.266250 4.808502 43 1 0 5.592492 6.534118 5.027347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845358 4.930349 4.201403 0.000000 5 H 3.743406 5.140100 4.309630 0.981466 0.000000 6 N 7.595542 7.061963 4.055022 4.795458 4.072862 7 N 5.583914 6.078083 4.038552 2.739024 1.908997 8 N 5.634134 6.216717 2.974377 2.937736 2.483905 9 N 2.562965 5.665164 5.345207 4.203081 5.167633 10 N 9.353297 11.791032 12.279737 11.748223 12.726179 11 C 6.835330 6.596794 4.508037 4.001007 3.130697 12 C 6.901051 6.806178 3.008504 4.230457 3.725768 13 C 4.673589 6.143676 2.759342 2.414721 2.476151 14 C 3.357544 4.912389 2.961618 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485166 2.960477 16 C 3.612101 2.337290 3.600071 2.810497 3.196751 17 C 4.727879 1.344100 3.985871 4.130512 4.408100 18 C 5.654179 2.403188 3.559650 5.047413 5.352888 19 C 5.840722 3.578564 2.340825 4.853872 5.128382 20 C 5.127897 4.059018 1.353881 3.791732 4.068723 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043028 4.676836 2.908479 3.875471 23 C 1.715246 6.067846 7.070925 4.513709 5.440524 24 C 2.543586 6.207135 6.667883 4.945360 5.920056 25 C 3.989726 7.227478 7.717019 6.399721 7.376925 26 C 4.706889 8.078140 9.050448 7.371821 8.335446 27 C 6.080716 9.165337 10.091706 8.702263 9.672435 28 C 6.768577 9.488081 9.982057 9.169493 10.147714 29 C 6.299528 8.782398 8.796590 8.416844 9.385620 30 C 4.984011 7.642007 7.586353 7.033259 8.001467 31 C 8.198321 10.746099 11.237611 10.595654 11.573776 32 H 7.349764 6.895399 5.482548 4.583093 3.631661 33 H 7.407201 7.256976 2.729029 4.921766 4.570602 34 H 3.018224 2.587543 4.477517 2.442040 2.841389 35 H 6.293308 2.667598 4.490993 6.025424 6.378042 36 H 3.734813 5.615811 3.049888 3.327898 4.061972 37 H 2.445127 6.680518 8.106831 5.281977 6.153436 38 H 4.432862 8.064129 9.387687 7.233581 8.164923 39 H 6.777194 9.909952 11.104494 9.497169 10.454781 40 H 7.123241 9.273830 8.937751 9.029045 9.979991 41 H 4.917423 7.245290 6.664593 6.578783 7.519677 42 H 5.271267 6.495194 2.225566 3.351894 3.511740 43 H 4.669693 6.972015 3.800552 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631428 6.149759 0.000000 10 N 15.703769 14.236836 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203579 14.605108 13 C 3.609055 2.433165 1.453565 4.889108 12.317392 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971077 3.803241 3.318037 3.608692 10.979044 16 C 5.595708 4.301712 4.237492 4.032436 11.141365 17 C 6.188682 5.257706 5.168527 4.840262 11.398708 18 C 6.461146 5.924853 5.537838 5.119918 11.272395 19 C 5.709973 5.415866 4.763856 5.067909 11.465378 20 C 4.812838 4.326408 3.558922 4.528930 11.473740 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245965 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251466 1.377567 6.860779 25 C 10.644332 8.983056 8.578331 2.458343 5.386331 26 C 11.819911 10.043772 9.750484 3.742930 4.826511 27 C 13.055269 11.343750 10.981961 4.878183 3.505835 28 C 13.237170 11.694031 11.181561 5.072068 2.591268 29 C 12.207186 10.805683 10.183612 4.219299 3.506762 30 C 10.879733 9.433897 8.845309 2.835123 4.828024 31 C 14.596667 13.098709 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201315 33 H 2.148521 3.227035 2.129287 7.348259 14.523179 34 H 5.900860 4.283891 4.497031 4.116739 11.224230 35 H 7.498409 7.007415 6.620399 5.564414 11.036545 36 H 6.053453 4.900909 4.048600 2.563372 9.699528 37 H 10.039788 8.015498 8.055066 3.345831 7.735468 38 H 11.858807 9.958857 9.807658 4.102789 5.627077 39 H 13.963050 12.181271 11.888671 5.843227 3.487547 40 H 12.527345 11.279539 10.552024 4.848000 3.489235 41 H 10.105105 8.806829 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952999 12.119045 43 H 4.151258 2.777278 2.083056 5.069455 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128738 5.061700 3.899322 2.590034 1.480201 17 C 5.859841 5.751932 4.987315 3.820589 2.451459 18 C 6.429679 5.890150 5.302980 4.367072 2.817369 19 C 5.896772 4.974744 4.499926 3.878085 2.432919 20 C 4.954901 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179171 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384718 6.022282 4.833920 4.744002 25 C 10.213154 9.657220 7.297460 6.185317 5.977506 26 C 11.293661 10.883728 8.494769 7.339729 7.187794 27 C 12.586669 12.074057 9.691808 8.585294 8.361798 28 C 12.905839 12.177934 9.853837 8.844152 8.514010 29 C 11.980776 11.102967 8.849899 7.920187 7.527298 30 C 10.616612 9.799976 7.524127 6.552371 6.201286 31 C 14.302704 13.513423 11.209892 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197122 5.480927 4.174465 2.767138 2.219657 35 H 7.490140 6.939135 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176829 2.208761 37 H 9.266449 9.315648 7.002666 5.729707 5.880973 38 H 11.218086 11.004235 8.614089 7.404876 7.356890 39 H 13.434295 13.015120 10.615787 9.482712 9.295032 40 H 12.411969 11.377162 9.218717 8.392539 7.928378 41 H 9.945470 8.984404 6.793472 5.917835 5.503867 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892270 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175543 4.701418 4.624033 3.882095 23 C 4.785561 5.663646 6.406492 6.685826 6.159126 24 C 4.868168 5.629287 6.071520 6.229796 5.779767 25 C 6.116045 6.703829 6.959556 7.137223 6.835643 26 C 7.166929 7.728114 8.093902 8.394753 8.127375 27 C 8.372633 8.832765 9.065655 9.361689 9.184378 28 C 8.669430 9.043884 9.054455 9.244649 9.139901 29 C 7.830756 8.192834 8.061786 8.124707 8.018821 30 C 6.527830 6.990429 6.956057 6.995195 6.788714 31 C 10.029754 10.332845 10.260021 10.452305 10.416199 32 H 5.678986 6.343373 7.039247 6.656097 5.813237 33 H 5.513168 6.108103 5.996184 4.905778 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478788 4.393327 4.393466 3.716288 2.719980 37 H 5.619810 6.447354 7.277646 7.658507 7.171681 38 H 7.203215 7.825979 8.373826 8.754010 8.435851 39 H 9.221513 9.674627 9.978349 10.340762 10.172233 40 H 8.333592 8.617151 8.309193 8.278356 8.238829 41 H 5.998280 6.449371 6.271873 6.162883 5.940925 42 H 4.301861 5.233563 5.253074 4.242994 2.943949 43 H 4.682501 5.873573 6.284445 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049779 9.480734 10.914475 33 H 5.013458 6.460470 8.788294 8.611400 9.788183 34 H 2.957258 3.082344 4.330643 4.711498 6.048848 35 H 4.911960 5.352009 6.820728 6.401355 7.109062 36 H 1.084771 2.124515 4.474396 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149338 6.477271 6.206924 7.349715 43 H 3.055406 4.069637 6.033442 6.079954 7.350414 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647949 12.780757 11.405859 33 H 11.075542 12.195838 12.177293 11.026024 9.778397 34 H 6.957561 8.235217 8.702320 8.003035 6.681364 35 H 8.179945 9.038543 8.958999 7.997389 7.017620 36 H 6.266680 7.325064 7.300057 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629504 9.736901 9.744165 8.637508 7.372442 43 H 8.475204 9.679297 9.902800 8.966643 7.654554 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093419 5.613452 6.080081 0.000000 35 H 10.079099 8.068068 6.990096 4.187498 0.000000 36 H 8.614024 6.907120 4.888416 3.966268 5.163314 37 H 6.629583 9.734658 9.760876 5.038969 7.636614 38 H 4.579474 11.774138 11.296478 6.834183 8.512042 39 H 2.673054 14.055449 13.177912 9.004525 9.927016 40 H 2.673625 13.260587 11.199744 8.624853 8.188753 41 H 4.594424 10.786814 8.888490 6.298063 6.382642 42 H 11.046238 5.198020 2.576386 4.787132 6.238436 43 H 11.257245 4.795942 3.547662 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630409 2.244215 0.000000 39 H 8.328810 4.695334 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093078 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479697 8.880021 10.713761 8.884010 43 H 3.190409 6.906009 8.539492 10.563572 9.380953 41 42 43 41 H 0.000000 42 H 6.534168 0.000000 43 H 6.999210 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0136168743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000026 0.000016 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3185 1019. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001036 0.000000094 -0.000000426 2 9 0.000000692 0.000002013 -0.000000383 3 9 0.000001295 -0.000000285 0.000000592 4 8 -0.000000617 -0.000000092 -0.000000140 5 1 -0.000000488 -0.000000034 -0.000000219 6 7 0.000000732 -0.000000407 0.000000384 7 7 -0.000000009 -0.000000245 0.000000095 8 7 0.000000332 -0.000000671 0.000000340 9 7 -0.000000339 -0.000000170 0.000000013 10 7 -0.000000503 -0.000000296 -0.000000115 11 6 0.000000226 -0.000000161 0.000000138 12 6 0.000000851 -0.000000639 0.000000624 13 6 0.000000243 -0.000000827 0.000000339 14 6 0.000000146 -0.000000269 0.000000027 15 6 0.000000597 0.000000219 0.000000161 16 6 0.000000284 0.000000843 -0.000000222 17 6 0.000000523 0.000001488 -0.000000245 18 6 0.000001379 0.000001277 0.000000115 19 6 0.000001518 0.000000599 0.000000382 20 6 0.000001297 0.000000458 0.000000298 21 6 0.000000062 -0.000000274 0.000000134 22 6 -0.000000330 -0.000000123 -0.000000069 23 6 -0.000001192 0.000000143 -0.000000441 24 6 -0.000000728 -0.000000077 -0.000000335 25 6 -0.000000696 -0.000000131 -0.000000231 26 6 -0.000001166 0.000000042 -0.000000445 27 6 -0.000001169 -0.000000127 -0.000000530 28 6 -0.000000561 -0.000000204 -0.000000241 29 6 -0.000000014 -0.000000334 -0.000000008 30 6 -0.000000115 -0.000000265 0.000000062 31 6 -0.000000560 -0.000000200 0.000000078 32 1 0.000000023 0.000000090 -0.000000024 33 1 0.000001246 -0.000000872 0.000000756 34 1 -0.000000168 0.000000877 -0.000000367 35 1 0.000001608 0.000001610 0.000000100 36 1 0.000000411 -0.000000594 0.000000349 37 1 -0.000001620 0.000000299 -0.000000743 38 1 -0.000001612 0.000000224 -0.000000681 39 1 -0.000001536 0.000000113 -0.000000606 40 1 0.000000344 -0.000000488 0.000000313 41 1 0.000000253 -0.000000423 0.000000257 42 1 0.000000612 -0.000001016 0.000000574 43 1 -0.000000214 -0.000001168 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000065 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.14D-11 DEPred=-4.85D-12 R= 2.34D+00 Trust test= 2.34D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00238 0.00282 0.00399 0.00642 0.00914 Eigenvalues --- 0.01237 0.01424 0.01569 0.01674 0.01829 Eigenvalues --- 0.01888 0.01980 0.02005 0.02054 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02237 0.02270 0.02365 0.02450 Eigenvalues --- 0.02492 0.02559 0.02598 0.02645 0.02833 Eigenvalues --- 0.03234 0.03835 0.04698 0.05350 0.05681 Eigenvalues --- 0.05754 0.05953 0.06638 0.06822 0.07603 Eigenvalues --- 0.08081 0.08528 0.09238 0.10338 0.12496 Eigenvalues --- 0.13152 0.14689 0.15588 0.15828 0.15897 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16519 0.17518 0.19496 0.20483 0.21268 Eigenvalues --- 0.22019 0.22595 0.22885 0.22969 0.23982 Eigenvalues --- 0.24105 0.24313 0.24398 0.24717 0.24997 Eigenvalues --- 0.25419 0.25855 0.26238 0.27466 0.28820 Eigenvalues --- 0.29310 0.29861 0.30955 0.31909 0.32573 Eigenvalues --- 0.33199 0.34311 0.34422 0.34976 0.35155 Eigenvalues --- 0.35292 0.35356 0.35391 0.35452 0.35475 Eigenvalues --- 0.35537 0.35638 0.35775 0.35816 0.36004 Eigenvalues --- 0.36048 0.36264 0.36967 0.41040 0.42704 Eigenvalues --- 0.42775 0.43788 0.45135 0.46109 0.46804 Eigenvalues --- 0.47026 0.47888 0.48458 0.49573 0.50250 Eigenvalues --- 0.51624 0.51789 0.51921 0.53072 0.53989 Eigenvalues --- 0.54751 0.56943 0.57523 0.59241 0.60838 Eigenvalues --- 0.65082 0.68276 1.32995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.05670143D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.37763037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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2.45189 0.00000 0.00000 0.00001 0.00001 2.45190 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00001 -0.00001 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00001 -0.00001 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30847 D52 -0.81889 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04938 0.00000 0.00000 0.00002 0.00002 0.04940 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50200 0.00000 0.00000 0.00001 0.00001 -2.50198 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50085 D57 1.21320 0.00000 0.00000 0.00002 0.00002 1.21322 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00001 0.00001 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48201 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00001 -0.00001 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10105 0.00000 0.00000 0.00003 0.00003 -0.10101 D76 3.01425 0.00000 0.00000 0.00004 0.00004 3.01429 D77 1.23576 -0.00000 0.00000 0.00003 0.00003 1.23579 D78 -1.93212 0.00000 0.00000 0.00004 0.00004 -1.93209 D79 -2.69642 -0.00000 0.00000 0.00003 0.00003 -2.69639 D80 0.41888 0.00000 0.00000 0.00003 0.00003 0.41891 D81 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13554 D83 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13148 -0.00000 0.00000 -0.00007 -0.00007 -3.13155 D86 0.01013 -0.00000 0.00000 -0.00006 -0.00006 0.01007 D87 0.01007 -0.00000 0.00000 -0.00006 -0.00006 0.01000 D88 -3.13150 -0.00000 0.00000 -0.00006 -0.00006 -3.13156 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.398920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714906 5.283701 7.309085 2 9 0 -1.130387 7.886322 3.769032 3 9 0 3.826256 9.716507 3.933242 4 8 0 3.137663 5.680845 4.877196 5 1 0 3.380828 5.430044 3.960002 6 7 0 5.335911 7.391617 0.973691 7 7 0 4.510241 5.992800 2.527523 8 7 0 5.002895 7.110389 3.114357 9 7 0 2.012605 7.549074 8.470226 10 7 0 -0.431915 9.366624 15.445734 11 6 0 4.730207 6.212089 1.245444 12 6 0 5.485272 7.930081 2.170463 13 6 0 4.930823 7.266218 4.557747 14 6 0 3.525342 6.992669 5.056345 15 6 0 2.377740 8.046676 4.914722 16 6 0 1.040009 7.523723 4.556958 17 6 0 0.084624 8.353361 4.104036 18 6 0 0.277545 9.784793 4.203601 19 6 0 1.553425 10.216487 4.185677 20 6 0 2.587027 9.398803 4.376377 21 6 0 3.030385 7.621044 6.288097 22 6 0 2.280790 6.932583 7.358762 23 6 0 1.075244 5.487403 8.887504 24 6 0 1.326215 6.745611 9.353973 25 6 0 0.940870 7.293133 10.667799 26 6 0 0.253353 6.519232 11.609332 27 6 0 -0.101885 7.047250 12.837579 28 6 0 0.228668 8.370385 13.146645 29 6 0 0.915480 9.153479 12.215181 30 6 0 1.265669 8.614949 10.988941 31 6 0 -0.136944 8.921841 14.418730 32 1 0 4.443785 5.496628 0.488025 33 1 0 5.924437 8.890476 2.396084 34 1 0 0.834955 6.468739 4.676377 35 1 0 -0.580565 10.403747 4.459216 36 1 0 3.635213 8.426698 6.690381 37 1 0 0.561233 4.674007 9.376923 38 1 0 -0.009965 5.491699 11.387296 39 1 0 -0.634288 6.439784 13.560093 40 1 0 1.171457 10.178998 12.455082 41 1 0 1.797529 9.215118 10.261743 42 1 0 5.269833 8.266251 4.808470 43 1 0 5.592513 6.534119 5.027309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234625 0.000000 3 F 5.958512 5.286290 0.000000 4 O 2.845354 4.930356 4.201402 0.000000 5 H 3.743403 5.140120 4.309626 0.981466 0.000000 6 N 7.595537 7.061988 4.055010 4.795455 4.072857 7 N 5.583909 6.078113 4.038548 2.739023 1.908995 8 N 5.634127 6.216737 2.974374 2.937735 2.483902 9 N 2.562965 5.665100 5.345215 4.203082 5.167635 10 N 9.353297 11.790866 12.279736 11.748227 12.726182 11 C 6.835326 6.596827 4.508029 4.001005 3.130693 12 C 6.901045 6.806195 3.008495 4.230454 3.725764 13 C 4.673580 6.143685 2.759345 2.414721 2.476150 14 C 3.357541 4.912393 2.961621 1.379591 1.914327 15 C 3.715690 3.693951 2.418644 2.485165 2.960479 16 C 3.612116 2.337290 3.600069 2.810499 3.196761 17 C 4.727893 1.344100 3.985869 4.130517 4.408116 18 C 5.654190 2.403189 3.559651 5.047415 5.352900 19 C 5.840730 3.578563 2.340826 4.853871 5.128388 20 C 5.127907 4.059019 1.353881 3.791733 4.068726 21 C 2.869855 4.871148 3.251110 2.401358 3.216103 22 C 1.743991 5.043006 4.676845 2.908479 3.875471 23 C 1.715246 6.067814 7.070933 4.513708 5.440522 24 C 2.543585 6.207067 6.667889 4.945361 5.920057 25 C 3.989726 7.227376 7.717023 6.399723 7.376926 26 C 4.706888 8.077993 9.050445 7.371823 8.335447 27 C 6.080715 9.165173 10.091702 8.702266 9.672437 28 C 6.768577 9.487938 9.982058 9.169496 10.147716 29 C 6.299528 8.782294 8.796597 8.416847 9.385622 30 C 4.984011 7.641928 7.586364 7.033260 8.001468 31 C 8.198321 10.745943 11.237611 10.595658 11.573779 32 H 7.349760 6.895437 5.482540 4.583091 3.631657 33 H 7.407195 7.256987 2.729019 4.921764 4.570598 34 H 3.018241 2.587544 4.477514 2.442042 2.841399 35 H 6.293315 2.667600 4.490994 6.025424 6.378054 36 H 3.734809 5.615802 3.049905 3.327898 4.061972 37 H 2.445127 6.680493 8.106839 5.281974 6.153433 38 H 4.432861 8.063964 9.387679 7.233584 8.164924 39 H 6.777193 9.909765 11.104486 9.497173 10.454783 40 H 7.123241 9.273743 8.937763 9.029048 9.979993 41 H 4.917423 7.245252 6.664611 6.578783 7.519678 42 H 5.271260 6.495198 2.225574 3.351895 3.511738 43 H 4.669677 6.972023 3.800557 2.603249 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631432 6.149765 0.000000 10 N 15.703773 14.236845 13.663478 7.611628 0.000000 11 C 1.353518 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203583 14.605122 13 C 3.609055 2.433165 1.453566 4.889120 12.317423 14 C 4.483902 2.892179 2.443018 3.775255 11.368155 15 C 4.971076 3.803246 3.318039 3.608676 10.979009 16 C 5.595715 4.301725 4.237500 4.032400 11.141287 17 C 6.188701 5.257730 5.168543 4.840208 11.398581 18 C 6.461167 5.924877 5.537854 5.119860 11.272256 19 C 5.709986 5.415881 4.763866 5.067870 11.465284 20 C 4.812840 4.326415 3.558926 4.528914 11.473697 21 C 5.797499 4.356956 3.771497 2.408889 9.944692 22 C 7.093208 5.403194 5.045438 1.298976 8.870313 23 C 9.187368 7.245963 7.168664 2.302879 7.767256 24 C 9.312577 7.570016 7.251471 1.377567 6.860779 25 C 10.644332 8.983060 8.578341 2.458343 5.386331 26 C 11.819911 10.043777 9.750498 3.742930 4.826512 27 C 13.055269 11.343757 10.981977 4.878183 3.505836 28 C 13.237172 11.694038 11.181576 5.072068 2.591269 29 C 12.207189 10.805689 10.183623 4.219299 3.506762 30 C 10.879735 9.433901 8.845317 2.835123 4.828024 31 C 14.596670 13.098718 12.549428 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201308 33 H 2.148521 3.227035 2.129288 7.348264 14.523198 34 H 5.900864 4.283902 4.497037 4.116707 11.224159 35 H 7.498433 7.007439 6.620414 5.564341 11.036363 36 H 6.053454 4.900910 4.048602 2.563382 9.699546 37 H 10.039783 8.015494 8.055063 3.345832 7.735468 38 H 11.858805 9.958862 9.807673 4.102789 5.627077 39 H 13.963050 12.181279 11.888689 5.843227 3.487548 40 H 12.527350 11.279546 10.552034 4.848000 3.489234 41 H 10.105108 8.806832 8.111065 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953013 12.119082 43 H 4.151260 2.777277 2.083056 5.069473 12.363673 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728997 4.147446 2.693469 1.564602 0.000000 16 C 5.128750 5.061705 3.899326 2.590036 1.480202 17 C 5.859867 5.751946 4.987322 3.820592 2.451459 18 C 6.429705 5.890164 5.302984 4.367072 2.817368 19 C 5.896789 4.974753 4.499927 3.878083 2.432917 20 C 4.954907 3.927216 3.173987 2.670632 1.470328 21 C 5.504807 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870357 2.617947 2.687738 23 C 8.502058 8.398432 6.064360 4.790259 4.901976 24 C 8.810223 8.384721 6.022292 4.833922 4.743988 25 C 10.213153 9.657227 7.297478 6.185321 5.977485 26 C 11.293658 10.883737 8.494796 7.339734 7.187761 27 C 12.586668 12.074067 9.691838 8.585300 8.361762 28 C 12.905839 12.177945 9.853863 8.844158 8.513980 29 C 11.980778 11.102976 8.849917 7.920191 7.527278 30 C 10.616614 9.799982 7.524140 6.552374 6.201272 31 C 14.302705 13.513436 11.209921 10.236616 9.869940 32 H 1.080558 3.136397 4.464448 4.893999 5.510620 33 H 3.150224 1.079874 2.880672 4.053925 4.431094 34 H 5.197130 5.480929 4.174468 2.767140 2.219658 35 H 7.490169 6.939150 6.342649 5.371266 3.809835 36 H 5.979201 4.909075 2.751990 2.176830 2.208760 37 H 9.266444 9.315645 7.002666 5.729706 5.880972 38 H 11.218082 11.004243 8.614119 7.404881 7.356852 39 H 13.434293 13.015133 10.615822 9.482718 9.294991 40 H 12.411972 11.377171 9.218732 8.392543 7.928363 41 H 9.945473 8.984408 6.793476 5.917837 5.503866 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181474 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766301 2.373875 1.347053 0.000000 20 C 2.437581 2.725645 2.347882 1.331656 0.000000 21 C 2.639680 3.739508 4.074931 3.652110 2.647956 22 C 3.120751 4.175524 4.701397 4.624019 3.882093 23 C 4.785547 5.663621 6.406467 6.685811 6.159124 24 C 4.868133 5.629231 6.071463 6.229758 5.779752 25 C 6.115994 6.703748 6.959471 7.137166 6.835618 26 C 7.166854 7.727999 8.093783 8.394673 8.127337 27 C 8.372552 8.832638 9.065522 9.361599 9.184335 28 C 8.669361 9.043773 9.054335 9.244568 9.139864 29 C 7.830708 8.192752 8.061695 8.124648 8.018797 30 C 6.527794 6.990366 6.955987 6.995151 6.788698 31 C 10.029680 10.332724 10.259890 10.452217 10.416159 32 H 5.678999 6.343402 7.039277 6.656116 5.813244 33 H 5.513168 6.108110 5.996192 4.905782 3.913855 34 H 1.081342 2.107693 3.395650 3.847415 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478784 4.393319 4.393453 3.716279 2.719981 37 H 5.619801 6.447336 7.277628 7.658497 7.171681 38 H 7.203130 7.825851 8.373697 8.753921 8.435806 39 H 9.221422 9.674483 9.978199 10.340660 10.172183 40 H 8.333554 8.617084 8.309116 8.278307 8.238812 41 H 5.998268 6.449343 6.271839 6.162865 5.940925 42 H 4.301862 5.233566 5.253073 4.242992 2.943948 43 H 4.682504 5.873578 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863681 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024652 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777032 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344899 9.049774 9.480729 10.914470 33 H 5.013458 6.460470 8.788293 8.611405 9.788193 34 H 2.957256 3.082334 4.330629 4.711464 6.048800 35 H 4.911945 5.351981 6.820694 6.401282 7.108952 36 H 1.084771 2.124517 4.474399 3.905412 4.936021 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725190 2.737166 2.160307 39 H 8.228434 6.870010 5.065828 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760565 4.149342 6.477275 6.206937 7.349736 43 H 3.055404 4.069638 6.033444 6.079971 7.350443 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783047 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928491 13.250625 13.647944 12.780755 11.405857 33 H 11.075555 12.195854 12.177309 11.026037 9.778406 34 H 6.957490 8.235142 8.702257 8.002992 6.681331 35 H 8.179794 9.038373 8.958842 7.997269 7.017527 36 H 6.266696 7.325082 7.300073 6.200691 4.912005 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629535 9.736936 9.744196 8.637531 7.372459 43 H 8.475251 9.679349 9.902845 8.966671 7.654573 31 32 33 34 35 31 C 0.000000 32 H 15.059207 0.000000 33 H 13.464224 4.165480 0.000000 34 H 10.093351 5.613462 6.080080 0.000000 35 H 10.078926 8.068102 6.990104 4.187499 0.000000 36 H 8.614041 6.907122 4.888417 3.966266 5.163294 37 H 6.629583 9.734651 9.760875 5.038960 7.636587 38 H 4.579475 11.774126 11.296491 6.834101 8.511880 39 H 2.673054 14.055438 13.177930 9.004438 9.926824 40 H 2.673625 13.260587 11.199756 8.624819 8.188648 41 H 4.594424 10.786816 8.888495 6.298052 6.382593 42 H 11.046273 5.198020 2.576386 4.787133 6.238432 43 H 11.257295 4.795943 3.547666 4.770932 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630427 2.244213 0.000000 39 H 8.328830 4.695333 2.451466 0.000000 40 H 6.509410 6.336590 4.950424 4.296916 0.000000 41 H 4.093081 4.788844 4.289260 4.949275 2.476240 42 H 2.497863 7.479699 8.880055 10.713801 8.884029 43 H 3.190406 6.906008 8.539546 10.563634 9.380975 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999211 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196620 0.0637310 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0150451894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000083 -0.000052 0.000037 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1756 1316. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001129 0.000000013 -0.000000470 2 9 0.000000591 0.000001965 -0.000000479 3 9 0.000001423 -0.000000190 0.000000602 4 8 -0.000000318 -0.000000141 -0.000000367 5 1 -0.000000615 -0.000000013 -0.000000067 6 7 0.000000954 -0.000000238 0.000000333 7 7 -0.000000038 -0.000000209 0.000000009 8 7 0.000000379 -0.000000598 0.000000356 9 7 -0.000000230 -0.000000182 -0.000000002 10 7 -0.000000400 -0.000000419 -0.000000229 11 6 0.000000108 -0.000000343 0.000000330 12 6 0.000000793 -0.000000721 0.000000546 13 6 0.000000164 -0.000000721 0.000000257 14 6 -0.000000337 -0.000000482 0.000000309 15 6 0.000000601 0.000000422 -0.000000021 16 6 0.000000255 0.000000995 -0.000000135 17 6 0.000000787 0.000001094 -0.000000116 18 6 0.000001450 0.000001366 0.000000045 19 6 0.000001616 0.000000933 0.000000290 20 6 0.000000979 -0.000000007 0.000000516 21 6 0.000000367 -0.000000172 0.000000111 22 6 -0.000000497 -0.000000193 -0.000000086 23 6 -0.000001152 0.000000253 -0.000000687 24 6 -0.000000759 -0.000000028 -0.000000187 25 6 -0.000000677 -0.000000027 -0.000000251 26 6 -0.000001128 0.000000087 -0.000000609 27 6 -0.000001087 0.000000160 -0.000000250 28 6 -0.000000611 -0.000000290 -0.000000083 29 6 -0.000000165 -0.000000296 0.000000193 30 6 -0.000000196 -0.000000489 -0.000000026 31 6 -0.000000542 -0.000000172 -0.000000057 32 1 0.000000043 0.000000076 -0.000000050 33 1 0.000001233 -0.000000900 0.000000817 34 1 -0.000000163 0.000001003 -0.000000433 35 1 0.000001551 0.000001613 0.000000051 36 1 0.000000380 -0.000000600 0.000000440 37 1 -0.000001625 0.000000291 -0.000000716 38 1 -0.000001533 0.000000169 -0.000000656 39 1 -0.000001437 0.000000107 -0.000000596 40 1 0.000000303 -0.000000535 0.000000295 41 1 0.000000211 -0.000000391 0.000000179 42 1 0.000000585 -0.000000976 0.000000592 43 1 -0.000000136 -0.000001217 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000079 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 125 214 DE= 6.00D-11 DEPred=-4.40D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00273 0.00401 0.00635 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01674 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02183 0.02212 Eigenvalues --- 0.02228 0.02238 0.02270 0.02364 0.02450 Eigenvalues --- 0.02492 0.02559 0.02598 0.02648 0.02835 Eigenvalues --- 0.03282 0.03835 0.04722 0.05349 0.05681 Eigenvalues --- 0.05756 0.05953 0.06638 0.06821 0.07604 Eigenvalues --- 0.08081 0.08531 0.09239 0.10345 0.12502 Eigenvalues --- 0.13158 0.14720 0.15597 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16004 0.16021 0.16097 Eigenvalues --- 0.16535 0.17518 0.19520 0.20489 0.21268 Eigenvalues --- 0.22020 0.22610 0.22885 0.22971 0.23981 Eigenvalues --- 0.24104 0.24313 0.24400 0.24716 0.24997 Eigenvalues --- 0.25419 0.25855 0.26240 0.27476 0.28841 Eigenvalues --- 0.29327 0.29861 0.30979 0.31909 0.32601 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35157 Eigenvalues --- 0.35294 0.35364 0.35392 0.35453 0.35475 Eigenvalues --- 0.35537 0.35638 0.35778 0.35820 0.36005 Eigenvalues --- 0.36061 0.36274 0.36968 0.41023 0.42698 Eigenvalues --- 0.42773 0.43800 0.45170 0.46109 0.46811 Eigenvalues --- 0.47029 0.47887 0.48459 0.49573 0.50327 Eigenvalues --- 0.51626 0.51796 0.51976 0.53085 0.53992 Eigenvalues --- 0.54765 0.56990 0.57553 0.59263 0.60840 Eigenvalues --- 0.65099 0.68276 1.33016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.14176845D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54088 0.45912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 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-0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000027 0.000004 NO Predicted change in Energy=-2.838860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714863 5.283715 7.309072 2 9 0 -1.130381 7.886317 3.768976 3 9 0 3.826259 9.716509 3.933252 4 8 0 3.137654 5.680847 4.877200 5 1 0 3.380823 5.430046 3.960007 6 7 0 5.335937 7.391613 0.973709 7 7 0 4.510246 5.992801 2.527535 8 7 0 5.002899 7.110389 3.114372 9 7 0 2.012588 7.549079 8.470225 10 7 0 -0.431858 9.366604 15.445766 11 6 0 4.730226 6.212088 1.245458 12 6 0 5.485289 7.930078 2.170481 13 6 0 4.930816 7.266219 4.557762 14 6 0 3.525332 6.992672 5.056349 15 6 0 2.377731 8.046679 4.914713 16 6 0 1.040004 7.523724 4.556936 17 6 0 0.084625 8.353358 4.103994 18 6 0 0.277544 9.784791 4.203554 19 6 0 1.553424 10.216488 4.185647 20 6 0 2.587023 9.398805 4.376367 21 6 0 3.030364 7.621050 6.288095 22 6 0 2.280764 6.932591 7.358757 23 6 0 1.075207 5.487415 8.887494 24 6 0 1.326194 6.745617 9.353970 25 6 0 0.940864 7.293134 10.667803 26 6 0 0.253374 6.519225 11.609347 27 6 0 -0.101849 7.047238 12.837602 28 6 0 0.228692 8.370376 13.146662 29 6 0 0.915478 9.153480 12.215186 30 6 0 1.265651 8.614954 10.988939 31 6 0 -0.136902 8.921827 14.418754 32 1 0 4.443808 5.496627 0.488036 33 1 0 5.924455 8.890471 2.396106 34 1 0 0.834949 6.468740 4.676356 35 1 0 -0.580571 10.403746 4.459152 36 1 0 3.635189 8.426705 6.690382 37 1 0 0.561189 4.674022 9.376910 38 1 0 -0.009933 5.491687 11.387318 39 1 0 -0.634230 6.439764 13.560125 40 1 0 1.171446 10.179002 12.455083 41 1 0 1.797491 9.215130 10.261732 42 1 0 5.269825 8.266252 4.808486 43 1 0 5.592503 6.534120 5.027329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958508 5.286291 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743404 5.140108 4.309628 0.981466 0.000000 6 N 7.595540 7.061976 4.055016 4.795457 4.072860 7 N 5.583911 6.078096 4.038549 2.739024 1.908996 8 N 5.634131 6.216727 2.974375 2.937736 2.483904 9 N 2.562965 5.665133 5.345211 4.203082 5.167634 10 N 9.353297 11.790954 12.279738 11.748225 12.726181 11 C 6.835328 6.596809 4.508032 4.001006 3.130695 12 C 6.901048 6.806187 3.008500 4.230456 3.725767 13 C 4.673584 6.143681 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612109 2.337290 3.600070 2.810498 3.196755 17 C 4.727886 1.344100 3.985870 4.130514 4.408107 18 C 5.654185 2.403189 3.559650 5.047414 5.352893 19 C 5.840727 3.578564 2.340826 4.853871 5.128384 20 C 5.127903 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871152 3.251105 2.401358 3.216102 22 C 1.743991 5.043017 4.676840 2.908479 3.875471 23 C 1.715246 6.067832 7.070929 4.513708 5.440523 24 C 2.543586 6.207102 6.667886 4.945361 5.920056 25 C 3.989726 7.227429 7.717022 6.399722 7.376926 26 C 4.706889 8.078066 9.050447 7.371822 8.335446 27 C 6.080715 9.165256 10.091704 8.702264 9.672436 28 C 6.768577 9.488013 9.982059 9.169495 10.147714 29 C 6.299528 8.782352 8.796595 8.416845 9.385621 30 C 4.984011 7.641973 7.586360 7.033259 8.001468 31 C 8.198321 10.746026 11.237612 10.595656 11.573778 32 H 7.349762 6.895416 5.482543 4.583092 3.631659 33 H 7.407198 7.256983 2.729025 4.921765 4.570601 34 H 3.018232 2.587544 4.477515 2.442041 2.841393 35 H 6.293312 2.667599 4.490994 6.025424 6.378047 36 H 3.734811 5.615807 3.049897 3.327899 4.061972 37 H 2.445127 6.680507 8.106835 5.281975 6.153434 38 H 4.432862 8.064043 9.387683 7.233583 8.164924 39 H 6.777193 9.909858 11.104491 9.497171 10.454781 40 H 7.123241 9.273795 8.937759 9.029046 9.979992 41 H 4.917423 7.245279 6.664604 6.578783 7.519677 42 H 5.271263 6.495196 2.225570 3.351895 3.511739 43 H 4.669685 6.972019 3.800554 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149762 0.000000 10 N 15.703772 14.236840 13.663468 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605115 13 C 3.609055 2.433165 1.453565 4.889114 12.317407 14 C 4.483903 2.892178 2.443018 3.775253 11.368152 15 C 4.971077 3.803243 3.318038 3.608684 10.979028 16 C 5.595712 4.301717 4.237496 4.032418 11.141328 17 C 6.188692 5.257716 5.168534 4.840235 11.398649 18 C 6.461156 5.924863 5.537845 5.119890 11.272331 19 C 5.709979 5.415872 4.763860 5.067890 11.465335 20 C 4.812839 4.326410 3.558923 4.528923 11.473721 21 C 5.797499 4.356955 3.771496 2.408888 9.944691 22 C 7.093209 5.403194 5.045437 1.298976 8.870313 23 C 9.187370 7.245963 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251469 1.377567 6.860779 25 C 10.644333 8.983057 8.578336 2.458343 5.386331 26 C 11.819911 10.043774 9.750491 3.742930 4.826512 27 C 13.055269 11.343753 10.981969 4.878183 3.505835 28 C 13.237171 11.694034 11.181568 5.072068 2.591268 29 C 12.207188 10.805685 10.183617 4.219299 3.506762 30 C 10.879734 9.433899 8.845312 2.835123 4.828024 31 C 14.596669 13.098713 12.549419 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348262 14.523189 34 H 5.900863 4.283896 4.497034 4.116723 11.224197 35 H 7.498421 7.007425 6.620406 5.564379 11.036461 36 H 6.053454 4.900909 4.048601 2.563377 9.699537 37 H 10.039786 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958860 9.807666 4.102789 5.627077 39 H 13.963050 12.181275 11.888680 5.843227 3.487547 40 H 12.527348 11.279542 10.552028 4.848000 3.489235 41 H 10.105107 8.806830 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953006 12.119063 43 H 4.151259 2.777278 2.083056 5.069464 12.363645 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564602 0.000000 16 C 5.128743 5.061703 3.899324 2.590035 1.480202 17 C 5.859853 5.751940 4.987318 3.820590 2.451459 18 C 6.429691 5.890158 5.302982 4.367072 2.817369 19 C 5.896779 4.974749 4.499926 3.878084 2.432918 20 C 4.954904 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870357 2.617946 2.687739 23 C 8.502060 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384720 6.022287 4.833921 4.743995 25 C 10.213154 9.657224 7.297469 6.185319 5.977496 26 C 11.293659 10.883733 8.494783 7.339731 7.187777 27 C 12.586669 12.074062 9.691823 8.585297 8.361780 28 C 12.905839 12.177940 9.853849 8.844155 8.513996 29 C 11.980777 11.102972 8.849907 7.920188 7.527290 30 C 10.616613 9.799979 7.524132 6.552373 6.201280 31 C 14.302705 13.513430 11.209906 10.236613 9.869958 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197126 5.480929 4.174466 2.767139 2.219658 35 H 7.490153 6.939143 6.342649 5.371267 3.809836 36 H 5.979200 4.909075 2.751990 2.176830 2.208761 37 H 9.266447 9.315647 7.002665 5.729706 5.880973 38 H 11.218084 11.004240 8.614105 7.404878 7.356870 39 H 13.434294 13.015127 10.615805 9.482715 9.295011 40 H 12.411970 11.377167 9.218723 8.392541 7.928373 41 H 9.945471 8.984406 6.793472 5.917835 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074936 3.652114 2.647955 22 C 3.120757 4.175534 4.701408 4.624027 3.882094 23 C 4.785555 5.663634 6.406481 6.685820 6.159125 24 C 4.868151 5.629260 6.071493 6.229778 5.779760 25 C 6.116020 6.703790 6.959515 7.137196 6.835632 26 C 7.166891 7.728056 8.093842 8.394713 8.127356 27 C 8.372592 8.832702 9.065590 9.361645 9.184357 28 C 8.669397 9.043831 9.054399 9.244611 9.139884 29 C 7.830735 8.192798 8.061746 8.124682 8.018811 30 C 6.527815 6.990402 6.956028 6.995177 6.788708 31 C 10.029719 10.332788 10.259960 10.452264 10.416181 32 H 5.678992 6.343386 7.039260 6.656105 5.813239 33 H 5.513170 6.108109 5.996189 4.905782 3.913858 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478786 4.393323 4.393460 3.716284 2.719981 37 H 5.619807 6.447346 7.277639 7.658503 7.171681 38 H 7.203171 7.825912 8.373759 8.753964 8.435827 39 H 9.221467 9.674554 9.978274 10.340711 10.172208 40 H 8.333577 8.617124 8.309163 8.278338 8.238824 41 H 5.998278 6.449364 6.271864 6.162881 5.940928 42 H 4.301861 5.233565 5.253073 4.242993 2.943948 43 H 4.682502 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049776 9.480732 10.914472 33 H 5.013458 6.460471 8.788294 8.611403 9.788188 34 H 2.957257 3.082338 4.330636 4.711481 6.048824 35 H 4.911953 5.351996 6.820713 6.401321 7.109010 36 H 1.084771 2.124516 4.474397 3.905408 4.936015 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206930 7.349725 43 H 3.055405 4.069638 6.033442 6.079963 7.350429 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647947 12.780756 11.405858 33 H 11.075549 12.195847 12.177301 11.026031 9.778402 34 H 6.957524 8.235180 8.702290 8.003016 6.681350 35 H 8.179870 9.038460 8.958925 7.997337 7.017581 36 H 6.266688 7.325073 7.300065 6.200684 4.911999 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629520 9.736919 9.744180 8.637518 7.372449 43 H 8.475228 9.679323 9.902822 8.966655 7.654562 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464215 4.165480 0.000000 34 H 10.093387 5.613457 6.080082 0.000000 35 H 10.079019 8.068083 6.990102 4.187499 0.000000 36 H 8.614032 6.907121 4.888417 3.966267 5.163305 37 H 6.629583 9.734654 9.760876 5.038965 7.636603 38 H 4.579475 11.774132 11.296485 6.834140 8.511958 39 H 2.673054 14.055443 13.177922 9.004481 9.926920 40 H 2.673625 13.260588 11.199750 8.624840 8.188711 41 H 4.594424 10.786816 8.888493 6.298061 6.382627 42 H 11.046254 5.198020 2.576386 4.787133 6.238434 43 H 11.257269 4.795943 3.547663 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328820 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093078 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880039 10.713782 8.884017 43 H 3.190408 6.906008 8.539521 10.563604 9.380961 41 42 43 41 H 0.000000 42 H 6.534169 0.000000 43 H 6.999208 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196609 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142717918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000039 0.000024 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1178 245. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001074 0.000000116 -0.000000441 2 9 0.000000630 0.000001970 -0.000000427 3 9 0.000001308 -0.000000236 0.000000654 4 8 -0.000000486 -0.000000082 -0.000000207 5 1 -0.000000530 -0.000000039 -0.000000169 6 7 0.000000775 -0.000000416 0.000000375 7 7 -0.000000016 -0.000000232 0.000000073 8 7 0.000000336 -0.000000648 0.000000407 9 7 -0.000000255 -0.000000191 -0.000000079 10 7 -0.000000486 -0.000000304 -0.000000076 11 6 0.000000243 -0.000000145 0.000000158 12 6 0.000000825 -0.000000702 0.000000533 13 6 0.000000154 -0.000000807 0.000000343 14 6 -0.000000032 -0.000000273 0.000000167 15 6 0.000000588 0.000000341 0.000000108 16 6 0.000000281 0.000000926 -0.000000188 17 6 0.000000695 0.000001390 -0.000000210 18 6 0.000001442 0.000001302 0.000000091 19 6 0.000001548 0.000000686 0.000000376 20 6 0.000001143 0.000000222 0.000000313 21 6 0.000000165 -0.000000279 0.000000118 22 6 -0.000000356 -0.000000110 -0.000000109 23 6 -0.000001194 0.000000149 -0.000000548 24 6 -0.000000741 -0.000000058 -0.000000233 25 6 -0.000000671 -0.000000084 -0.000000222 26 6 -0.000001167 0.000000051 -0.000000478 27 6 -0.000001105 0.000000039 -0.000000381 28 6 -0.000000585 -0.000000217 -0.000000132 29 6 -0.000000116 -0.000000337 0.000000124 30 6 -0.000000156 -0.000000331 0.000000040 31 6 -0.000000494 -0.000000281 -0.000000175 32 1 0.000000029 0.000000089 -0.000000015 33 1 0.000001246 -0.000000857 0.000000796 34 1 -0.000000170 0.000000916 -0.000000389 35 1 0.000001597 0.000001606 0.000000071 36 1 0.000000375 -0.000000637 0.000000361 37 1 -0.000001645 0.000000280 -0.000000722 38 1 -0.000001583 0.000000195 -0.000000681 39 1 -0.000001486 0.000000115 -0.000000618 40 1 0.000000319 -0.000000522 0.000000292 41 1 0.000000229 -0.000000405 0.000000209 42 1 0.000000596 -0.000001010 0.000000569 43 1 -0.000000173 -0.000001190 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000020 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 125 215 DE= -1.55D-11 DEPred=-2.84D-11 R= 5.45D-01 Trust test= 5.45D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00206 0.00260 0.00401 0.00625 0.00917 Eigenvalues --- 0.01237 0.01424 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01981 0.02007 0.02054 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02237 0.02270 0.02364 0.02450 Eigenvalues --- 0.02494 0.02559 0.02598 0.02647 0.02829 Eigenvalues --- 0.03252 0.03836 0.04775 0.05341 0.05682 Eigenvalues --- 0.05757 0.05955 0.06640 0.06824 0.07604 Eigenvalues --- 0.08081 0.08532 0.09239 0.10342 0.12499 Eigenvalues --- 0.13166 0.14747 0.15596 0.15829 0.15899 Eigenvalues --- 0.15967 0.16001 0.16004 0.16021 0.16098 Eigenvalues --- 0.16530 0.17518 0.19522 0.20492 0.21266 Eigenvalues --- 0.22020 0.22619 0.22886 0.22968 0.23979 Eigenvalues --- 0.24103 0.24314 0.24398 0.24719 0.24997 Eigenvalues --- 0.25420 0.25855 0.26242 0.27533 0.28842 Eigenvalues --- 0.29339 0.29862 0.30998 0.31908 0.32634 Eigenvalues --- 0.33199 0.34315 0.34424 0.34976 0.35155 Eigenvalues --- 0.35295 0.35362 0.35391 0.35458 0.35475 Eigenvalues --- 0.35535 0.35638 0.35775 0.35814 0.36007 Eigenvalues --- 0.36076 0.36277 0.36970 0.41042 0.42701 Eigenvalues --- 0.42774 0.43794 0.45176 0.46110 0.46819 Eigenvalues --- 0.47046 0.47885 0.48459 0.49573 0.50321 Eigenvalues --- 0.51621 0.51805 0.52058 0.53091 0.53992 Eigenvalues --- 0.54777 0.57068 0.57588 0.59320 0.60839 Eigenvalues --- 0.65106 0.68276 1.33011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.06201110D-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= 2.06226565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 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0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 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D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 0.00000 0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 -0.00000 -0.00000 -0.10103 D76 3.01427 -0.00000 0.00000 -0.00000 -0.00000 3.01427 D77 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-0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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 NO Predicted change in Energy=-6.370699D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714860 5.283716 7.309072 2 9 0 -1.130379 7.886312 3.768967 3 9 0 3.826259 9.716510 3.933255 4 8 0 3.137654 5.680847 4.877201 5 1 0 3.380824 5.430046 3.960008 6 7 0 5.335936 7.391615 0.973711 7 7 0 4.510249 5.992801 2.527537 8 7 0 5.002899 7.110390 3.114374 9 7 0 2.012586 7.549079 8.470225 10 7 0 -0.431851 9.366603 15.445769 11 6 0 4.730228 6.212088 1.245460 12 6 0 5.485288 7.930080 2.170483 13 6 0 4.930816 7.266221 4.557763 14 6 0 3.525331 6.992672 5.056349 15 6 0 2.377729 8.046679 4.914712 16 6 0 1.040004 7.523723 4.556932 17 6 0 0.084625 8.353356 4.103988 18 6 0 0.277542 9.784789 4.203548 19 6 0 1.553422 10.216486 4.185643 20 6 0 2.587021 9.398804 4.376366 21 6 0 3.030362 7.621051 6.288095 22 6 0 2.280761 6.932592 7.358756 23 6 0 1.075205 5.487416 8.887494 24 6 0 1.326192 6.745618 9.353970 25 6 0 0.940863 7.293135 10.667804 26 6 0 0.253370 6.519226 11.609347 27 6 0 -0.101851 7.047239 12.837602 28 6 0 0.228696 8.370376 13.146664 29 6 0 0.915484 9.153478 12.215189 30 6 0 1.265656 8.614953 10.988942 31 6 0 -0.136897 8.921826 14.418757 32 1 0 4.443812 5.496627 0.488038 33 1 0 5.924453 8.890474 2.396108 34 1 0 0.834949 6.468738 4.676353 35 1 0 -0.580574 10.403742 4.459143 36 1 0 3.635185 8.426707 6.690382 37 1 0 0.561187 4.674023 9.376910 38 1 0 -0.009941 5.491690 11.387316 39 1 0 -0.634235 6.439767 13.560124 40 1 0 1.171457 10.178999 12.455088 41 1 0 1.797498 9.215128 10.261736 42 1 0 5.269824 8.266254 4.808488 43 1 0 5.592502 6.534122 5.027331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234619 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743404 5.140107 4.309629 0.981466 0.000000 6 N 7.595540 7.061970 4.055017 4.795456 4.072860 7 N 5.583912 6.078093 4.038551 2.739024 1.908996 8 N 5.634131 6.216724 2.974376 2.937736 2.483904 9 N 2.562965 5.665138 5.345209 4.203081 5.167634 10 N 9.353297 11.790967 12.279735 11.748225 12.726180 11 C 6.835328 6.596804 4.508034 4.001006 3.130695 12 C 6.901048 6.806182 3.008500 4.230455 3.725767 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612109 2.337290 3.600070 2.810498 3.196755 17 C 4.727887 1.344100 3.985870 4.130514 4.408106 18 C 5.654185 2.403188 3.559650 5.047413 5.352892 19 C 5.840727 3.578564 2.340826 4.853871 5.128384 20 C 5.127902 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871153 3.251103 2.401358 3.216102 22 C 1.743991 5.043020 4.676839 2.908478 3.875471 23 C 1.715246 6.067835 7.070928 4.513708 5.440523 24 C 2.543586 6.207108 6.667884 4.945360 5.920056 25 C 3.989726 7.227438 7.717020 6.399722 7.376925 26 C 4.706889 8.078072 9.050444 7.371822 8.335446 27 C 6.080715 9.165264 10.091702 8.702264 9.672436 28 C 6.768577 9.488025 9.982056 9.169494 10.147714 29 C 6.299528 8.782365 8.796593 8.416845 9.385620 30 C 4.984011 7.641985 7.586358 7.033259 8.001467 31 C 8.198321 10.746038 11.237610 10.595656 11.573777 32 H 7.349762 6.895411 5.482545 4.583092 3.631659 33 H 7.407198 7.256978 2.729024 4.921765 4.570601 34 H 3.018233 2.587543 4.477516 2.442041 2.841393 35 H 6.293312 2.667599 4.490994 6.025424 6.378046 36 H 3.734812 5.615808 3.049894 3.327898 4.061972 37 H 2.445127 6.680511 8.106834 5.281976 6.153435 38 H 4.432862 8.064046 9.387681 7.233583 8.164924 39 H 6.777194 9.909865 11.104488 9.497171 10.454782 40 H 7.123241 9.273810 8.937757 9.029045 9.979992 41 H 4.917423 7.245293 6.664602 6.578782 7.519677 42 H 5.271264 6.495195 2.225569 3.351894 3.511739 43 H 4.669686 6.972018 3.800554 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149762 0.000000 10 N 15.703770 14.236839 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605113 13 C 3.609055 2.433165 1.453565 4.889114 12.317405 14 C 4.483903 2.892178 2.443018 3.775253 11.368152 15 C 4.971075 3.803243 3.318038 3.608685 10.979030 16 C 5.595709 4.301716 4.237494 4.032421 11.141334 17 C 6.188687 5.257714 5.168532 4.840240 11.398658 18 C 6.461151 5.924862 5.537844 5.119893 11.272340 19 C 5.709976 5.415871 4.763859 5.067892 11.465340 20 C 4.812837 4.326410 3.558923 4.528923 11.473723 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403193 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312577 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578335 2.458343 5.386331 26 C 11.819911 10.043775 9.750491 3.742930 4.826512 27 C 13.055268 11.343753 10.981968 4.878183 3.505835 28 C 13.237170 11.694033 11.181567 5.072068 2.591268 29 C 12.207186 10.805684 10.183615 4.219299 3.506762 30 C 10.879733 9.433898 8.845310 2.835123 4.828024 31 C 14.596668 13.098712 12.549418 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129288 7.348261 14.523186 34 H 5.900859 4.283894 4.497033 4.116726 11.224202 35 H 7.498416 7.007423 6.620404 5.564384 11.036473 36 H 6.053453 4.900909 4.048601 2.563377 9.699535 37 H 10.039786 8.015496 8.055064 3.345832 7.735469 38 H 11.858806 9.958860 9.807667 4.102789 5.627077 39 H 13.963049 12.181275 11.888680 5.843227 3.487547 40 H 12.527346 11.279541 10.552026 4.848000 3.489235 41 H 10.105105 8.806829 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119060 43 H 4.151259 2.777278 2.083056 5.069463 12.363641 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728994 4.147446 2.693470 1.564602 0.000000 16 C 5.128741 5.061700 3.899323 2.590035 1.480202 17 C 5.859849 5.751936 4.987318 3.820590 2.451459 18 C 6.429687 5.890154 5.302981 4.367072 2.817369 19 C 5.896777 4.974746 4.499926 3.878084 2.432918 20 C 4.954903 3.927215 3.173987 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502060 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022286 4.833921 4.743996 25 C 10.213153 9.657223 7.297468 6.185319 5.977497 26 C 11.293659 10.883732 8.494782 7.339731 7.187778 27 C 12.586668 12.074061 9.691822 8.585297 8.361781 28 C 12.905838 12.177938 9.853847 8.844154 8.513998 29 C 11.980776 11.102969 8.849904 7.920188 7.527293 30 C 10.616612 9.799977 7.524130 6.552372 6.201283 31 C 14.302704 13.513428 11.209903 10.236612 9.869959 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053926 4.431095 34 H 5.197123 5.480926 4.174466 2.767139 2.219658 35 H 7.490149 6.939139 6.342648 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266447 9.315647 7.002666 5.729706 5.880974 38 H 11.218084 11.004239 8.614106 7.404879 7.356870 39 H 13.434294 13.015126 10.615805 9.482715 9.295012 40 H 12.411969 11.377164 9.218719 8.392540 7.928376 41 H 9.945470 8.984404 6.793469 5.917834 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074937 3.652114 2.647955 22 C 3.120758 4.175536 4.701410 4.624028 3.882094 23 C 4.785557 5.663637 6.406483 6.685821 6.159126 24 C 4.868154 5.629265 6.071497 6.229780 5.779761 25 C 6.116024 6.703796 6.959521 7.137199 6.835633 26 C 7.166893 7.728060 8.093846 8.394715 8.127356 27 C 8.372596 8.832708 9.065595 9.361648 9.184357 28 C 8.669403 9.043840 9.054407 9.244616 9.139885 29 C 7.830741 8.192808 8.061757 8.124688 8.018814 30 C 6.527821 6.990412 6.956037 6.995183 6.788711 31 C 10.029725 10.332797 10.259969 10.452269 10.416183 32 H 5.678989 6.343382 7.039257 6.656103 5.813239 33 H 5.513166 6.108104 5.996185 4.905778 3.913856 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393324 4.393461 3.716284 2.719981 37 H 5.619809 6.447349 7.277641 7.658504 7.171682 38 H 7.203171 7.825914 8.373760 8.753964 8.435827 39 H 9.221470 9.674559 9.978278 10.340713 10.172208 40 H 8.333584 8.617136 8.309175 8.278346 8.238827 41 H 5.998286 6.449376 6.271876 6.162888 5.940931 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344899 9.049776 9.480731 10.914472 33 H 5.013457 6.460470 8.788293 8.611402 9.788187 34 H 2.957257 3.082340 4.330638 4.711484 6.048829 35 H 4.911954 5.351998 6.820716 6.401326 7.109017 36 H 1.084771 2.124516 4.474397 3.905408 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206929 7.349724 43 H 3.055405 4.069638 6.033442 6.079962 7.350427 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647946 12.780756 11.405858 33 H 11.075548 12.195845 12.177299 11.026028 9.778399 34 H 6.957528 8.235184 8.702295 8.003023 6.681356 35 H 8.179875 9.038466 8.958936 7.997350 7.017593 36 H 6.266687 7.325072 7.300063 6.200682 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629519 9.736918 9.744178 8.637515 7.372446 43 H 8.475228 9.679322 9.902819 8.966651 7.654558 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093392 5.613454 6.080079 0.000000 35 H 10.079030 8.068079 6.990098 4.187498 0.000000 36 H 8.614031 6.907120 4.888416 3.966267 5.163306 37 H 6.629583 9.734655 9.760875 5.038967 7.636606 38 H 4.579475 11.774132 11.296485 6.834141 8.511960 39 H 2.673054 14.055443 13.177921 9.004484 9.926925 40 H 2.673625 13.260587 11.199747 8.624847 8.188728 41 H 4.594424 10.786815 8.888490 6.298068 6.382642 42 H 11.046252 5.198020 2.576386 4.787132 6.238434 43 H 11.257265 4.795943 3.547664 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509402 6.336590 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880039 10.713781 8.884013 43 H 3.190408 6.906008 8.539522 10.563603 9.380956 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999203 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196608 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142121023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2261 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2001 1915. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001074 0.000000098 -0.000000462 2 9 0.000000656 0.000001993 -0.000000400 3 9 0.000001329 -0.000000247 0.000000574 4 8 -0.000000520 -0.000000092 -0.000000202 5 1 -0.000000529 -0.000000037 -0.000000191 6 7 0.000000818 -0.000000411 0.000000400 7 7 -0.000000076 -0.000000224 0.000000081 8 7 0.000000343 -0.000000643 0.000000368 9 7 -0.000000233 -0.000000187 -0.000000020 10 7 -0.000000461 -0.000000354 -0.000000180 11 6 0.000000218 -0.000000161 0.000000160 12 6 0.000000851 -0.000000675 0.000000546 13 6 0.000000189 -0.000000797 0.000000316 14 6 -0.000000015 -0.000000292 0.000000151 15 6 0.000000583 0.000000255 0.000000107 16 6 0.000000287 0.000000893 -0.000000189 17 6 0.000000626 0.000001379 -0.000000206 18 6 0.000001373 0.000001285 0.000000101 19 6 0.000001508 0.000000793 0.000000335 20 6 0.000001250 0.000000227 0.000000406 21 6 0.000000136 -0.000000291 0.000000142 22 6 -0.000000381 -0.000000130 -0.000000089 23 6 -0.000001189 0.000000170 -0.000000549 24 6 -0.000000749 -0.000000046 -0.000000244 25 6 -0.000000682 -0.000000084 -0.000000222 26 6 -0.000001117 0.000000047 -0.000000506 27 6 -0.000001112 -0.000000085 -0.000000418 28 6 -0.000000575 -0.000000251 -0.000000218 29 6 -0.000000084 -0.000000272 0.000000015 30 6 -0.000000172 -0.000000349 0.000000005 31 6 -0.000000582 -0.000000145 0.000000128 32 1 0.000000027 0.000000079 -0.000000021 33 1 0.000001251 -0.000000875 0.000000790 34 1 -0.000000162 0.000000931 -0.000000386 35 1 0.000001608 0.000001603 0.000000070 36 1 0.000000400 -0.000000601 0.000000370 37 1 -0.000001641 0.000000289 -0.000000729 38 1 -0.000001550 0.000000190 -0.000000662 39 1 -0.000001462 0.000000100 -0.000000579 40 1 0.000000290 -0.000000489 0.000000297 41 1 0.000000196 -0.000000398 0.000000208 42 1 0.000000602 -0.000001007 0.000000577 43 1 -0.000000175 -0.000001190 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 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 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00206 0.00260 0.00401 0.00625 0.00917 Eigenvalues --- 0.01237 0.01424 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01981 0.02007 0.02054 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02237 0.02270 0.02364 0.02450 Eigenvalues --- 0.02494 0.02559 0.02598 0.02647 0.02829 Eigenvalues --- 0.03252 0.03836 0.04775 0.05341 0.05682 Eigenvalues --- 0.05757 0.05955 0.06640 0.06824 0.07604 Eigenvalues --- 0.08081 0.08532 0.09239 0.10342 0.12499 Eigenvalues --- 0.13166 0.14747 0.15596 0.15829 0.15899 Eigenvalues --- 0.15967 0.16001 0.16004 0.16021 0.16098 Eigenvalues --- 0.16530 0.17518 0.19522 0.20492 0.21266 Eigenvalues --- 0.22020 0.22619 0.22886 0.22968 0.23979 Eigenvalues --- 0.24103 0.24314 0.24398 0.24719 0.24997 Eigenvalues --- 0.25420 0.25855 0.26242 0.27533 0.28842 Eigenvalues --- 0.29339 0.29862 0.30998 0.31908 0.32634 Eigenvalues --- 0.33199 0.34315 0.34424 0.34976 0.35155 Eigenvalues --- 0.35295 0.35362 0.35391 0.35458 0.35475 Eigenvalues --- 0.35535 0.35638 0.35775 0.35814 0.36007 Eigenvalues --- 0.36076 0.36277 0.36970 0.41042 0.42701 Eigenvalues --- 0.42774 0.43794 0.45176 0.46110 0.46819 Eigenvalues --- 0.47046 0.47885 0.48459 0.49573 0.50321 Eigenvalues --- 0.51621 0.51805 0.52058 0.53091 0.53992 Eigenvalues --- 0.54777 0.57068 0.57588 0.59320 0.60839 Eigenvalues --- 0.65106 0.68276 1.33011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.01349290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.06226565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 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2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 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1.18404 D23 2.24967 0.00000 0.00000 0.00001 0.00001 2.24968 D24 0.09446 0.00000 0.00000 0.00001 0.00001 0.09448 D25 -1.97604 0.00000 0.00000 0.00001 0.00001 -1.97602 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D28 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 -0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 -0.00000 0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66592 -0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 0.00000 0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85158 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 -0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00000 1.21321 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 0.00000 0.00000 2.68275 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 0.00000 0.00000 -0.10103 D76 3.01427 0.00000 0.00000 -0.00000 -0.00000 3.01427 D77 1.23578 0.00000 0.00000 0.00000 0.00000 1.23578 D78 -1.93211 0.00000 0.00000 -0.00000 -0.00000 -1.93211 D79 -2.69641 0.00000 0.00000 0.00000 0.00000 -2.69640 D80 0.41890 0.00000 0.00000 -0.00000 -0.00000 0.41889 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13152 0.00000 0.00000 0.00004 0.00004 -3.13149 D86 0.01009 0.00000 0.00000 0.00003 0.00003 0.01012 D87 0.01003 0.00000 0.00000 0.00004 0.00004 0.01006 D88 -3.13154 0.00000 0.00000 0.00003 0.00003 -3.13151 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-1.326538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714847 5.283719 7.309067 2 9 0 -1.130379 7.886329 3.768963 3 9 0 3.826266 9.716506 3.933252 4 8 0 3.137646 5.680847 4.877199 5 1 0 3.380812 5.430047 3.960004 6 7 0 5.335952 7.391607 0.973715 7 7 0 4.510239 5.992802 2.527536 8 7 0 5.002899 7.110385 3.114376 9 7 0 2.012581 7.549079 8.470224 10 7 0 -0.431845 9.366597 15.445774 11 6 0 4.730227 6.212088 1.245460 12 6 0 5.485303 7.930069 2.170489 13 6 0 4.930813 7.266214 4.557766 14 6 0 3.525327 6.992670 5.056349 15 6 0 2.377730 8.046682 4.914711 16 6 0 1.040003 7.523731 4.556930 17 6 0 0.084627 8.353368 4.103986 18 6 0 0.277550 9.784800 4.203545 19 6 0 1.553432 10.216493 4.185641 20 6 0 2.587028 9.398806 4.376365 21 6 0 3.030359 7.621050 6.288094 22 6 0 2.280754 6.932593 7.358754 23 6 0 1.075194 5.487419 8.887490 24 6 0 1.326186 6.745619 9.353968 25 6 0 0.940860 7.293134 10.667803 26 6 0 0.253402 6.519213 11.609362 27 6 0 -0.101817 7.047225 12.837618 28 6 0 0.228697 8.370373 13.146666 29 6 0 0.915451 9.153488 12.215176 30 6 0 1.265621 8.614963 10.988927 31 6 0 -0.136892 8.921823 14.418761 32 1 0 4.443807 5.496630 0.488036 33 1 0 5.924478 8.890458 2.396117 34 1 0 0.834943 6.468748 4.676351 35 1 0 -0.580564 10.403757 4.459139 36 1 0 3.635186 8.426702 6.690384 37 1 0 0.561171 4.674027 9.376905 38 1 0 -0.009880 5.491668 11.387343 39 1 0 -0.634172 6.439743 13.560153 40 1 0 1.171399 10.179017 12.455063 41 1 0 1.797437 9.215148 10.261710 42 1 0 5.269824 8.266246 4.808492 43 1 0 5.592497 6.534113 5.027334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958508 5.286290 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743404 5.140103 4.309625 0.981466 0.000000 6 N 7.595543 7.061982 4.055017 4.795460 4.072863 7 N 5.583910 6.078088 4.038542 2.739022 1.908995 8 N 5.634131 6.216725 2.974373 2.937736 2.483906 9 N 2.562965 5.665138 5.345213 4.203082 5.167633 10 N 9.353298 11.790973 12.279743 11.748225 12.726181 11 C 6.835329 6.596807 4.508028 4.001007 3.130696 12 C 6.901050 6.806194 3.008504 4.230458 3.725769 13 C 4.673584 6.143679 2.759342 2.414721 2.476152 14 C 3.357542 4.912391 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485167 2.960475 16 C 3.612109 2.337290 3.600069 2.810498 3.196752 17 C 4.727887 1.344100 3.985870 4.130514 4.408102 18 C 5.654187 2.403189 3.559650 5.047414 5.352889 19 C 5.840728 3.578564 2.340825 4.853871 5.128381 20 C 5.127903 4.059019 1.353881 3.791733 4.068722 21 C 2.869856 4.871153 3.251105 2.401359 3.216102 22 C 1.743991 5.043018 4.676841 2.908479 3.875470 23 C 1.715246 6.067837 7.070930 4.513708 5.440522 24 C 2.543586 6.207110 6.667888 4.945360 5.920056 25 C 3.989726 7.227441 7.717025 6.399722 7.376925 26 C 4.706889 8.078100 9.050453 7.371821 8.335445 27 C 6.080716 9.165290 10.091711 8.702263 9.672435 28 C 6.768578 9.488029 9.982063 9.169494 10.147714 29 C 6.299528 8.782347 8.796596 8.416846 9.385621 30 C 4.984011 7.641963 7.586360 7.033260 8.001468 31 C 8.198322 10.746043 11.237617 10.595656 11.573777 32 H 7.349763 6.895411 5.482537 4.583093 3.631660 33 H 7.407202 7.256995 2.729035 4.921768 4.570604 34 H 3.018231 2.587543 4.477515 2.442041 2.841390 35 H 6.293314 2.667599 4.490993 6.025424 6.378042 36 H 3.734811 5.615809 3.049899 3.327899 4.061973 37 H 2.445127 6.680511 8.106836 5.281975 6.153434 38 H 4.432862 8.064095 9.387691 7.233581 8.164922 39 H 6.777194 9.909905 11.104499 9.497169 10.454780 40 H 7.123241 9.273777 8.937757 9.029048 9.979993 41 H 4.917424 7.245248 6.664599 6.578784 7.519678 42 H 5.271263 6.495194 2.225569 3.351894 3.511740 43 H 4.669685 6.972018 3.800553 2.603248 2.692527 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201660 6.631428 6.149761 0.000000 10 N 15.703774 14.236837 13.663466 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320801 2.198007 1.339970 7.203584 14.605117 13 C 3.609055 2.433165 1.453565 4.889113 12.317403 14 C 4.483906 2.892176 2.443018 3.775253 11.368152 15 C 4.971082 3.803238 3.318038 3.608686 10.979032 16 C 5.595719 4.301712 4.237495 4.032421 11.141337 17 C 6.188698 5.257708 5.168533 4.840240 11.398664 18 C 6.461161 5.924855 5.537843 5.119896 11.272349 19 C 5.709983 5.415864 4.763858 5.067895 11.465349 20 C 4.812843 4.326404 3.558922 4.528925 11.473728 21 C 5.797502 4.356952 3.771496 2.408888 9.944691 22 C 7.093212 5.403191 5.045437 1.298976 8.870313 23 C 9.187373 7.245962 7.168663 2.302879 7.767257 24 C 9.312581 7.570013 7.251468 1.377567 6.860779 25 C 10.644335 8.983055 8.578334 2.458343 5.386332 26 C 11.819914 10.043771 9.750487 3.742930 4.826511 27 C 13.055272 11.343750 10.981965 4.878183 3.505835 28 C 13.237174 11.694031 11.181566 5.072068 2.591268 29 C 12.207190 10.805684 10.183617 4.219299 3.506762 30 C 10.879737 9.433897 8.845313 2.835123 4.828024 31 C 14.596672 13.098710 12.549417 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201312 33 H 2.148521 3.227034 2.129287 7.348266 14.523191 34 H 5.900869 4.283891 4.497034 4.116725 11.224204 35 H 7.498425 7.007416 6.620404 5.564386 11.036483 36 H 6.053456 4.900907 4.048601 2.563376 9.699535 37 H 10.039789 8.015495 8.055064 3.345831 7.735468 38 H 11.858808 9.958855 9.807660 4.102789 5.627077 39 H 13.963053 12.181271 11.888675 5.843227 3.487546 40 H 12.527351 11.279541 10.552030 4.848000 3.489235 41 H 10.105109 8.806830 8.111066 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119058 43 H 4.151257 2.777281 2.083056 5.069462 12.363638 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612259 1.516181 0.000000 15 C 4.728994 4.147453 2.693469 1.564602 0.000000 16 C 5.128743 5.061710 3.899323 2.590035 1.480202 17 C 5.859851 5.751947 4.987318 3.820590 2.451459 18 C 6.429687 5.890164 5.302981 4.367072 2.817369 19 C 5.896775 4.974755 4.499925 3.878084 2.432918 20 C 4.954901 3.927222 3.173986 2.670632 1.470328 21 C 5.504806 4.803844 2.594547 1.468690 1.579009 22 C 6.625059 6.179174 3.870356 2.617946 2.687740 23 C 8.502061 8.398435 6.064357 4.790258 4.901979 24 C 8.810224 8.384721 6.022285 4.833920 4.743997 25 C 10.213154 9.657225 7.297466 6.185318 5.977499 26 C 11.293660 10.883732 8.494775 7.339729 7.187786 27 C 12.586669 12.074062 9.691815 8.585295 8.361789 28 C 12.905839 12.177941 9.853846 8.844154 8.514000 29 C 11.980777 11.102974 8.849908 7.920189 7.527288 30 C 10.616613 9.799983 7.524135 6.552373 6.201277 31 C 14.302705 13.513431 11.209902 10.236612 9.869962 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079875 2.880670 4.053931 4.431106 34 H 5.197126 5.480935 4.174466 2.767139 2.219658 35 H 7.490149 6.939149 6.342648 5.371268 3.809836 36 H 5.979200 4.909077 2.751989 2.176830 2.208761 37 H 9.266448 9.315649 7.002664 5.729705 5.880974 38 H 11.218084 11.004238 8.614093 7.404876 7.356884 39 H 13.434294 13.015126 10.615794 9.482712 9.295024 40 H 12.411970 11.377171 9.218727 8.392542 7.928367 41 H 9.945471 8.984411 6.793480 5.917837 5.503858 42 H 4.148003 2.668053 1.085291 2.174098 2.902361 43 H 3.892272 3.181469 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739513 4.074938 3.652115 2.647956 22 C 3.120757 4.175535 4.701410 4.624029 3.882095 23 C 4.785557 5.663639 6.406486 6.685823 6.159127 24 C 4.868155 5.629267 6.071501 6.229784 5.779763 25 C 6.116026 6.703800 6.959527 7.137205 6.835636 26 C 7.166909 7.728084 8.093872 8.394735 8.127368 27 C 8.372610 8.832730 9.065620 9.361667 9.184369 28 C 8.669405 9.043844 9.054414 9.244622 9.139890 29 C 7.830731 8.192794 8.061743 8.124680 8.018810 30 C 6.527808 6.990394 6.956020 6.995172 6.788705 31 C 10.029728 10.332802 10.259977 10.452277 10.416188 32 H 5.678989 6.343381 7.039254 6.656099 5.813235 33 H 5.513180 6.108121 5.996202 4.905794 3.913869 34 H 1.081342 2.107693 3.395650 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478787 4.393325 4.393463 3.716287 2.719983 37 H 5.619808 6.447350 7.277644 7.658506 7.171683 38 H 7.203199 7.825954 8.373802 8.753995 8.435845 39 H 9.221491 9.674592 9.978314 10.340740 10.172225 40 H 8.333566 8.617109 8.309148 8.278327 8.238817 41 H 5.998259 6.449338 6.271836 6.162860 5.940915 42 H 4.301860 5.233563 5.253072 4.242991 2.943947 43 H 4.682502 5.873575 6.284445 5.530137 4.202745 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622631 5.703384 4.228931 32 H 6.336534 7.344899 9.049777 9.480732 10.914473 33 H 5.013463 6.460474 8.788296 8.611406 9.788191 34 H 2.957257 3.082338 4.330638 4.711484 6.048829 35 H 4.911955 5.351999 6.820720 6.401331 7.109024 36 H 1.084771 2.124516 4.474396 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737166 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402160 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477270 6.206927 7.349722 43 H 3.055405 4.069637 6.033440 6.079959 7.350424 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928497 13.250631 13.647947 12.780755 11.405857 33 H 11.075549 12.195847 12.177303 11.026035 9.778407 34 H 6.957542 8.235196 8.702296 8.003012 6.681344 35 H 8.179907 9.038497 8.958945 7.997334 7.017573 36 H 6.266683 7.325069 7.300063 6.200685 4.912001 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629510 9.736910 9.744176 8.637519 7.372451 43 H 8.475214 9.679310 9.902816 8.966658 7.654567 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464217 4.165480 0.000000 34 H 10.093394 5.613456 6.080091 0.000000 35 H 10.079040 8.068076 6.990115 4.187499 0.000000 36 H 8.614030 6.907120 4.888421 3.966267 5.163308 37 H 6.629583 9.734655 9.760878 5.038966 7.636609 38 H 4.579475 11.774134 11.296483 6.834167 8.512011 39 H 2.673054 14.055446 13.177920 9.004503 9.926971 40 H 2.673625 13.260586 11.199756 8.624829 8.188693 41 H 4.594425 10.786813 8.888500 6.298043 6.382595 42 H 11.046250 5.198020 2.576386 4.787132 6.238432 43 H 11.257262 4.795944 3.547657 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328814 4.695334 2.451467 0.000000 40 H 6.509407 6.336589 4.950424 4.296916 0.000000 41 H 4.093084 4.788842 4.289260 4.949275 2.476241 42 H 2.497861 7.479696 8.880025 10.713770 8.884022 43 H 3.190407 6.906006 8.539499 10.563584 9.380970 41 42 43 41 H 0.000000 42 H 6.534177 0.000000 43 H 6.999223 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196606 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140411784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000027 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2576 1358. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001054 0.000000235 -0.000000430 2 9 0.000000440 0.000001946 -0.000000494 3 9 0.000001495 -0.000000181 0.000000612 4 8 -0.000000647 -0.000000061 -0.000000066 5 1 -0.000000453 -0.000000024 -0.000000217 6 7 0.000000731 -0.000000372 0.000000632 7 7 -0.000000118 -0.000000499 0.000000079 8 7 0.000000409 -0.000000503 0.000000178 9 7 -0.000000229 -0.000000232 -0.000000026 10 7 -0.000000517 -0.000000194 0.000000120 11 6 0.000000276 -0.000000151 0.000000066 12 6 0.000000902 -0.000000501 0.000000518 13 6 0.000000250 -0.000000884 0.000000447 14 6 0.000000147 -0.000000180 -0.000000064 15 6 0.000000189 0.000000071 0.000000072 16 6 0.000000429 0.000000854 -0.000000146 17 6 0.000001055 0.000001429 -0.000000087 18 6 0.000001273 0.000001249 0.000000102 19 6 0.000001589 0.000000656 0.000000381 20 6 0.000001088 0.000000249 0.000000332 21 6 -0.000000048 -0.000000260 0.000000138 22 6 -0.000000268 -0.000000123 -0.000000115 23 6 -0.000001281 0.000000062 -0.000000409 24 6 -0.000000711 -0.000000051 -0.000000307 25 6 -0.000000694 -0.000000146 -0.000000242 26 6 -0.000001210 0.000000014 -0.000000340 27 6 -0.000001082 0.000000014 -0.000000486 28 6 -0.000000550 -0.000000114 -0.000000115 29 6 -0.000000118 -0.000000472 0.000000102 30 6 -0.000000137 -0.000000135 0.000000104 31 6 -0.000000459 -0.000000451 -0.000000471 32 1 0.000000029 0.000000095 0.000000007 33 1 0.000001212 -0.000000954 0.000000725 34 1 -0.000000145 0.000001068 -0.000000374 35 1 0.000001579 0.000001655 0.000000069 36 1 0.000000419 -0.000000605 0.000000323 37 1 -0.000001653 0.000000283 -0.000000732 38 1 -0.000001606 0.000000201 -0.000000680 39 1 -0.000001494 0.000000086 -0.000000629 40 1 0.000000333 -0.000000484 0.000000270 41 1 0.000000211 -0.000000406 0.000000244 42 1 0.000000637 -0.000001013 0.000000561 43 1 -0.000000218 -0.000001169 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000046 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= -5.50D-11 DEPred=-1.33D-11 R= 4.15D+00 Trust test= 4.15D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00206 0.00260 0.00401 0.00625 0.00917 Eigenvalues --- 0.01237 0.01424 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01981 0.02007 0.02054 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02237 0.02270 0.02364 0.02450 Eigenvalues --- 0.02494 0.02559 0.02598 0.02647 0.02829 Eigenvalues --- 0.03252 0.03836 0.04775 0.05341 0.05682 Eigenvalues --- 0.05757 0.05955 0.06640 0.06824 0.07604 Eigenvalues --- 0.08081 0.08532 0.09239 0.10342 0.12499 Eigenvalues --- 0.13166 0.14747 0.15596 0.15829 0.15899 Eigenvalues --- 0.15967 0.16001 0.16004 0.16021 0.16098 Eigenvalues --- 0.16530 0.17518 0.19522 0.20492 0.21266 Eigenvalues --- 0.22020 0.22619 0.22886 0.22968 0.23979 Eigenvalues --- 0.24103 0.24314 0.24398 0.24719 0.24997 Eigenvalues --- 0.25420 0.25855 0.26242 0.27533 0.28842 Eigenvalues --- 0.29339 0.29862 0.30998 0.31908 0.32634 Eigenvalues --- 0.33199 0.34315 0.34424 0.34976 0.35155 Eigenvalues --- 0.35295 0.35362 0.35391 0.35458 0.35475 Eigenvalues --- 0.35535 0.35638 0.35775 0.35814 0.36007 Eigenvalues --- 0.36076 0.36277 0.36970 0.41042 0.42701 Eigenvalues --- 0.42774 0.43794 0.45176 0.46110 0.46819 Eigenvalues --- 0.47046 0.47885 0.48459 0.49573 0.50321 Eigenvalues --- 0.51621 0.51805 0.52058 0.53091 0.53992 Eigenvalues --- 0.54777 0.57068 0.57588 0.59320 0.60839 Eigenvalues --- 0.65106 0.68276 1.33011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.75973195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.06226563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15106 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81198 D6 1.73866 0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95991 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00001 -0.00001 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00001 -0.00001 -3.02865 D22 1.18404 -0.00000 0.00000 -0.00001 -0.00001 1.18403 D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24967 D24 0.09448 -0.00000 0.00000 -0.00001 -0.00001 0.09447 D25 -1.97602 -0.00000 0.00000 -0.00001 -0.00001 -1.97603 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14688 0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35766 0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 0.00000 0.00000 0.00000 0.00000 -2.66592 D33 -3.02296 0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 -0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 0.00000 0.00000 0.00000 0.00000 -2.86201 D48 0.29381 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 -0.00000 0.00000 0.00000 0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00000 -0.00000 0.04939 D54 3.05222 0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21321 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 -0.00000 -0.00000 -0.10103 D76 3.01427 -0.00000 0.00000 -0.00000 -0.00000 3.01427 D77 1.23578 -0.00000 0.00000 -0.00000 -0.00000 1.23578 D78 -1.93211 -0.00000 0.00000 -0.00000 -0.00000 -1.93211 D79 -2.69640 -0.00000 0.00000 -0.00000 -0.00000 -2.69641 D80 0.41889 -0.00000 0.00000 -0.00000 -0.00000 0.41889 D81 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13149 -0.00000 0.00000 -0.00001 -0.00001 -3.13150 D86 0.01012 -0.00000 0.00000 -0.00001 -0.00001 0.01011 D87 0.01006 -0.00000 0.00000 -0.00001 -0.00001 0.01005 D88 -3.13151 -0.00000 0.00000 -0.00001 -0.00001 -3.13152 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.150814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714848 5.283718 7.309068 2 9 0 -1.130377 7.886323 3.768959 3 9 0 3.826265 9.716508 3.933259 4 8 0 3.137648 5.680847 4.877199 5 1 0 3.380818 5.430046 3.960006 6 7 0 5.335944 7.391612 0.973715 7 7 0 4.510245 5.992801 2.527537 8 7 0 5.002900 7.110386 3.114376 9 7 0 2.012583 7.549079 8.470225 10 7 0 -0.431843 9.366600 15.445773 11 6 0 4.730229 6.212088 1.245461 12 6 0 5.485295 7.930075 2.170488 13 6 0 4.930814 7.266215 4.557766 14 6 0 3.525328 6.992671 5.056349 15 6 0 2.377729 8.046680 4.914711 16 6 0 1.040003 7.523728 4.556929 17 6 0 0.084627 8.353363 4.103982 18 6 0 0.277548 9.784796 4.203542 19 6 0 1.553429 10.216491 4.185641 20 6 0 2.587026 9.398805 4.376366 21 6 0 3.030358 7.621050 6.288094 22 6 0 2.280755 6.932592 7.358755 23 6 0 1.075195 5.487418 8.887491 24 6 0 1.326187 6.745618 9.353969 25 6 0 0.940861 7.293134 10.667804 26 6 0 0.253392 6.519217 11.609358 27 6 0 -0.101827 7.047230 12.837614 28 6 0 0.228698 8.370374 13.146666 29 6 0 0.915463 9.153485 12.215181 30 6 0 1.265633 8.614960 10.988932 31 6 0 -0.136891 8.921824 14.418760 32 1 0 4.443812 5.496630 0.488038 33 1 0 5.924464 8.890467 2.396115 34 1 0 0.834945 6.468744 4.676349 35 1 0 -0.580567 10.403752 4.459134 36 1 0 3.635184 8.426704 6.690383 37 1 0 0.561173 4.674026 9.376906 38 1 0 -0.009900 5.491675 11.387335 39 1 0 -0.634191 6.439751 13.560145 40 1 0 1.171419 10.179011 12.455071 41 1 0 1.797457 9.215141 10.261719 42 1 0 5.269825 8.266247 4.808492 43 1 0 5.592498 6.534115 5.027334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234619 0.000000 3 F 5.958507 5.286292 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140105 4.309629 0.981466 0.000000 6 N 7.595542 7.061972 4.055018 4.795458 4.072861 7 N 5.583913 6.078090 4.038549 2.739024 1.908997 8 N 5.634132 6.216723 2.974376 2.937736 2.483905 9 N 2.562965 5.665142 5.345209 4.203081 5.167634 10 N 9.353297 11.790978 12.279735 11.748225 12.726180 11 C 6.835330 6.596803 4.508034 4.001007 3.130696 12 C 6.901049 6.806184 3.008502 4.230457 3.725768 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961619 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612109 2.337290 3.600070 2.810498 3.196754 17 C 4.727887 1.344100 3.985871 4.130514 4.408104 18 C 5.654186 2.403188 3.559650 5.047413 5.352891 19 C 5.840728 3.578564 2.340826 4.853871 5.128383 20 C 5.127902 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043021 4.676838 2.908479 3.875471 23 C 1.715246 6.067839 7.070927 4.513709 5.440523 24 C 2.543586 6.207114 6.667884 4.945361 5.920057 25 C 3.989726 7.227446 7.717020 6.399722 7.376926 26 C 4.706889 8.078098 9.050447 7.371822 8.335446 27 C 6.080715 9.165288 10.091704 8.702264 9.672436 28 C 6.768577 9.488034 9.982056 9.169494 10.147714 29 C 6.299528 8.782359 8.796590 8.416845 9.385620 30 C 4.984011 7.641976 7.586355 7.033259 8.001468 31 C 8.198321 10.746048 11.237609 10.595656 11.573777 32 H 7.349764 6.895409 5.482544 4.583093 3.631660 33 H 7.407200 7.256982 2.729028 4.921766 4.570602 34 H 3.018232 2.587543 4.477516 2.442041 2.841392 35 H 6.293314 2.667598 4.490994 6.025424 6.378044 36 H 3.734812 5.615809 3.049892 3.327898 4.061972 37 H 2.445127 6.680514 8.106834 5.281976 6.153435 38 H 4.432862 8.064086 9.387685 7.233582 8.164924 39 H 6.777194 9.909899 11.104492 9.497170 10.454781 40 H 7.123241 9.273793 8.937752 9.029046 9.979992 41 H 4.917423 7.245268 6.664595 6.578783 7.519677 42 H 5.271264 6.495195 2.225568 3.351894 3.511740 43 H 4.669686 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149761 0.000000 10 N 15.703770 14.236838 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605112 13 C 3.609055 2.433165 1.453565 4.889112 12.317402 14 C 4.483903 2.892178 2.443018 3.775253 11.368151 15 C 4.971077 3.803242 3.318038 3.608686 10.979032 16 C 5.595711 4.301715 4.237494 4.032424 11.141339 17 C 6.188689 5.257711 5.168531 4.840244 11.398666 18 C 6.461152 5.924858 5.537842 5.119898 11.272350 19 C 5.709976 5.415868 4.763858 5.067896 11.465347 20 C 4.812838 4.326408 3.558922 4.528925 11.473726 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403194 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578334 2.458343 5.386331 26 C 11.819912 10.043773 9.750488 3.742930 4.826511 27 C 13.055269 11.343752 10.981966 4.878183 3.505835 28 C 13.237170 11.694033 11.181566 5.072068 2.591268 29 C 12.207186 10.805685 10.183616 4.219299 3.506762 30 C 10.879733 9.433898 8.845312 2.835123 4.828024 31 C 14.596668 13.098711 12.549416 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129288 7.348261 14.523185 34 H 5.900862 4.283894 4.497034 4.116728 11.224206 35 H 7.498416 7.007420 6.620403 5.564390 11.036486 36 H 6.053453 4.900909 4.048601 2.563376 9.699534 37 H 10.039788 8.015497 8.055065 3.345831 7.735468 38 H 11.858807 9.958859 9.807662 4.102789 5.627077 39 H 13.963050 12.181273 11.888676 5.843227 3.487547 40 H 12.527346 11.279541 10.552028 4.848000 3.489234 41 H 10.105105 8.806830 8.111064 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119056 43 H 4.151259 2.777278 2.083056 5.069462 12.363637 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128741 5.061703 3.899323 2.590035 1.480202 17 C 5.859848 5.751937 4.987317 3.820590 2.451459 18 C 6.429685 5.890155 5.302981 4.367072 2.817369 19 C 5.896775 4.974747 4.499926 3.878084 2.432918 20 C 4.954902 3.927216 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687740 23 C 8.502062 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384719 6.022285 4.833921 4.743998 25 C 10.213154 9.657223 7.297466 6.185319 5.977499 26 C 11.293660 10.883731 8.494777 7.339730 7.187785 27 C 12.586669 12.074060 9.691817 8.585296 8.361787 28 C 12.905839 12.177937 9.853845 8.844154 8.514000 29 C 11.980777 11.102970 8.849906 7.920188 7.527290 30 C 10.616612 9.799978 7.524132 6.552372 6.201279 31 C 14.302704 13.513427 11.209901 10.236612 9.869961 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197125 5.480929 4.174466 2.767139 2.219657 35 H 7.490147 6.939140 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266449 9.315648 7.002665 5.729707 5.880974 38 H 11.218085 11.004237 8.614097 7.404877 7.356880 39 H 13.434295 13.015124 10.615797 9.482713 9.295021 40 H 12.411969 11.377165 9.218723 8.392541 7.928370 41 H 9.945470 8.984406 6.793475 5.917836 5.503863 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074938 3.652115 2.647955 22 C 3.120759 4.175537 4.701412 4.624029 3.882094 23 C 4.785559 5.663641 6.406487 6.685824 6.159127 24 C 4.868157 5.629270 6.071503 6.229784 5.779762 25 C 6.116028 6.703803 6.959529 7.137205 6.835635 26 C 7.166907 7.728081 8.093868 8.394731 8.127365 27 C 8.372609 8.832727 9.065616 9.361663 9.184365 28 C 8.669407 9.043848 9.054416 9.244622 9.139888 29 C 7.830737 8.192803 8.061752 8.124684 8.018811 30 C 6.527815 6.990404 6.956030 6.995177 6.788706 31 C 10.029729 10.332805 10.259979 10.452276 10.416186 32 H 5.678989 6.343380 7.039254 6.656100 5.813237 33 H 5.513170 6.108108 5.996188 4.905781 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478786 4.393324 4.393462 3.716285 2.719981 37 H 5.619810 6.447352 7.277644 7.658507 7.171682 38 H 7.203193 7.825946 8.373792 8.753987 8.435840 39 H 9.221487 9.674586 9.978307 10.340734 10.172219 40 H 8.333574 8.617122 8.309160 8.278334 8.238820 41 H 5.998270 6.449354 6.271852 6.162871 5.940920 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914473 33 H 5.013458 6.460471 8.788294 8.611402 9.788187 34 H 2.957257 3.082340 4.330640 4.711487 6.048832 35 H 4.911956 5.352001 6.820721 6.401333 7.109027 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206928 7.349722 43 H 3.055405 4.069637 6.033441 6.079960 7.350424 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647947 12.780756 11.405858 33 H 11.075546 12.195843 12.177298 11.026029 9.778400 34 H 6.957540 8.235195 8.702299 8.003018 6.681350 35 H 8.179902 9.038493 8.958948 7.997346 7.017585 36 H 6.266684 7.325069 7.300062 6.200683 4.911999 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629513 9.736911 9.744175 8.637516 7.372448 43 H 8.475218 9.679313 9.902815 8.966654 7.654563 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093396 5.613455 6.080083 0.000000 35 H 10.079043 8.068076 6.990101 4.187498 0.000000 36 H 8.614029 6.907120 4.888417 3.966267 5.163308 37 H 6.629583 9.734657 9.760876 5.038968 7.636610 38 H 4.579474 11.774135 11.296482 6.834162 8.511999 39 H 2.673054 14.055446 13.177918 9.004500 9.926962 40 H 2.673625 13.260586 11.199749 8.624837 8.188710 41 H 4.594424 10.786814 8.888493 6.298053 6.382616 42 H 11.046249 5.198020 2.576386 4.787132 6.238435 43 H 11.257262 4.795943 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630414 2.244215 0.000000 39 H 8.328815 4.695334 2.451466 0.000000 40 H 6.509404 6.336589 4.950424 4.296916 0.000000 41 H 4.093080 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880030 10.713772 8.884017 43 H 3.190408 6.906007 8.539506 10.563589 9.380964 41 42 43 41 H 0.000000 42 H 6.534173 0.000000 43 H 6.999215 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140440774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3314 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1944 62. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001063 0.000000149 -0.000000481 2 9 0.000000680 0.000002000 -0.000000410 3 9 0.000001270 -0.000000273 0.000000599 4 8 -0.000000550 -0.000000081 -0.000000192 5 1 -0.000000521 -0.000000039 -0.000000192 6 7 0.000000821 -0.000000439 0.000000368 7 7 -0.000000073 -0.000000188 0.000000080 8 7 0.000000322 -0.000000651 0.000000445 9 7 -0.000000236 -0.000000169 -0.000000047 10 7 -0.000000478 -0.000000315 -0.000000081 11 6 0.000000245 -0.000000136 0.000000129 12 6 0.000000816 -0.000000730 0.000000538 13 6 0.000000200 -0.000000790 0.000000352 14 6 0.000000040 -0.000000310 0.000000141 15 6 0.000000619 0.000000282 0.000000165 16 6 0.000000288 0.000000869 -0.000000187 17 6 0.000000538 0.000001407 -0.000000238 18 6 0.000001338 0.000001264 0.000000066 19 6 0.000001548 0.000000747 0.000000335 20 6 0.000001330 0.000000307 0.000000413 21 6 0.000000106 -0.000000286 0.000000144 22 6 -0.000000348 -0.000000138 -0.000000108 23 6 -0.000001218 0.000000138 -0.000000533 24 6 -0.000000725 -0.000000063 -0.000000258 25 6 -0.000000691 -0.000000095 -0.000000226 26 6 -0.000001152 0.000000033 -0.000000452 27 6 -0.000001090 -0.000000002 -0.000000422 28 6 -0.000000594 -0.000000195 -0.000000118 29 6 -0.000000120 -0.000000351 0.000000080 30 6 -0.000000160 -0.000000272 0.000000035 31 6 -0.000000512 -0.000000257 -0.000000132 32 1 0.000000031 0.000000085 -0.000000026 33 1 0.000001259 -0.000000863 0.000000782 34 1 -0.000000169 0.000000890 -0.000000378 35 1 0.000001601 0.000001609 0.000000073 36 1 0.000000392 -0.000000611 0.000000354 37 1 -0.000001643 0.000000288 -0.000000730 38 1 -0.000001557 0.000000188 -0.000000671 39 1 -0.000001457 0.000000092 -0.000000598 40 1 0.000000299 -0.000000498 0.000000277 41 1 0.000000198 -0.000000401 0.000000208 42 1 0.000000603 -0.000001012 0.000000575 43 1 -0.000000190 -0.000001181 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000039 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.46D-11 DEPred=-3.15D-12 R=-4.62D+00 Trust test=-4.62D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00206 0.00260 0.00401 0.00625 0.00917 Eigenvalues --- 0.01237 0.01424 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01981 0.02007 0.02054 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02237 0.02270 0.02364 0.02450 Eigenvalues --- 0.02494 0.02559 0.02598 0.02647 0.02829 Eigenvalues --- 0.03252 0.03836 0.04775 0.05341 0.05682 Eigenvalues --- 0.05757 0.05955 0.06640 0.06824 0.07604 Eigenvalues --- 0.08081 0.08532 0.09239 0.10342 0.12499 Eigenvalues --- 0.13166 0.14747 0.15596 0.15829 0.15899 Eigenvalues --- 0.15967 0.16001 0.16004 0.16021 0.16098 Eigenvalues --- 0.16530 0.17518 0.19522 0.20492 0.21266 Eigenvalues --- 0.22020 0.22619 0.22886 0.22968 0.23979 Eigenvalues --- 0.24103 0.24314 0.24398 0.24719 0.24997 Eigenvalues --- 0.25420 0.25855 0.26242 0.27533 0.28842 Eigenvalues --- 0.29339 0.29862 0.30998 0.31908 0.32634 Eigenvalues --- 0.33199 0.34315 0.34424 0.34976 0.35155 Eigenvalues --- 0.35295 0.35362 0.35391 0.35458 0.35475 Eigenvalues --- 0.35535 0.35638 0.35775 0.35814 0.36007 Eigenvalues --- 0.36076 0.36277 0.36970 0.41042 0.42701 Eigenvalues --- 0.42774 0.43794 0.45176 0.46110 0.46819 Eigenvalues --- 0.47046 0.47885 0.48459 0.49573 0.50321 Eigenvalues --- 0.51621 0.51805 0.52058 0.53091 0.53992 Eigenvalues --- 0.54777 0.57068 0.57588 0.59320 0.60839 Eigenvalues --- 0.65106 0.68276 1.33011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.27664339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.06226566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 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2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 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1.18404 D23 2.24967 0.00000 0.00000 0.00001 0.00001 2.24969 D24 0.09447 0.00000 0.00000 0.00001 0.00001 0.09448 D25 -1.97603 0.00000 0.00000 0.00001 0.00001 -1.97602 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12647 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14689 -0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35765 -0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00000 0.00000 -2.66591 D33 -3.02296 0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85159 0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 -0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 -0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81889 0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 0.00000 0.00000 -0.00000 -0.00000 0.04939 D54 3.05222 -0.00000 0.00000 -0.00000 -0.00000 3.05222 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21320 0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 -0.00001 -0.00001 -0.10104 D76 3.01427 -0.00000 0.00000 -0.00001 -0.00001 3.01426 D77 1.23578 0.00000 0.00000 -0.00001 -0.00001 1.23577 D78 -1.93211 -0.00000 0.00000 -0.00001 -0.00001 -1.93212 D79 -2.69641 0.00000 0.00000 -0.00001 -0.00001 -2.69641 D80 0.41889 0.00000 0.00000 -0.00001 -0.00001 0.41888 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13150 0.00000 0.00000 0.00004 0.00004 -3.13146 D86 0.01011 0.00000 0.00000 0.00004 0.00004 0.01015 D87 0.01005 0.00000 0.00000 0.00004 0.00004 0.01009 D88 -3.13152 0.00000 0.00000 0.00004 0.00004 -3.13148 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.218982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714815 5.283729 7.309058 2 9 0 -1.130374 7.886331 3.768924 3 9 0 3.826270 9.716506 3.933258 4 8 0 3.137637 5.680849 4.877201 5 1 0 3.380806 5.430049 3.960007 6 7 0 5.335972 7.391603 0.973728 7 7 0 4.510240 5.992803 2.527544 8 7 0 5.002903 7.110383 3.114387 9 7 0 2.012570 7.549082 8.470224 10 7 0 -0.431807 9.366583 15.445794 11 6 0 4.730239 6.212087 1.245469 12 6 0 5.485317 7.930065 2.170502 13 6 0 4.930808 7.266213 4.557776 14 6 0 3.525319 6.992672 5.056351 15 6 0 2.377723 8.046685 4.914705 16 6 0 1.039999 7.523734 4.556914 17 6 0 0.084629 8.353370 4.103957 18 6 0 0.277551 9.784802 4.203513 19 6 0 1.553433 10.216494 4.185621 20 6 0 2.587027 9.398808 4.376358 21 6 0 3.030344 7.621054 6.288093 22 6 0 2.280735 6.932598 7.358750 23 6 0 1.075168 5.487427 8.887483 24 6 0 1.326172 6.745623 9.353967 25 6 0 0.940856 7.293135 10.667806 26 6 0 0.253425 6.519205 11.609377 27 6 0 -0.101784 7.047213 12.837637 28 6 0 0.228713 8.370367 13.146678 29 6 0 0.915441 9.153491 12.215176 30 6 0 1.265601 8.614970 10.988923 31 6 0 -0.136864 8.921812 14.418777 32 1 0 4.443820 5.496631 0.488044 33 1 0 5.924496 8.890451 2.396134 34 1 0 0.834938 6.468751 4.676336 35 1 0 -0.580565 10.403761 4.459095 36 1 0 3.635169 8.426707 6.690385 37 1 0 0.561138 4.674038 9.376895 38 1 0 -0.009843 5.491654 11.387364 39 1 0 -0.634118 6.439723 13.560181 40 1 0 1.171376 10.179025 12.455058 41 1 0 1.797397 9.215161 10.261697 42 1 0 5.269820 8.266244 4.808504 43 1 0 5.592488 6.534111 5.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234614 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845357 4.930349 4.201401 0.000000 5 H 3.743404 5.140095 4.309625 0.981466 0.000000 6 N 7.595545 7.061976 4.055021 4.795462 4.072865 7 N 5.583911 6.078076 4.038541 2.739022 1.908996 8 N 5.634132 6.216719 2.974373 2.937737 2.483907 9 N 2.562965 5.665161 5.345212 4.203081 5.167632 10 N 9.353297 11.791032 12.279746 11.748223 12.726179 11 C 6.835330 6.596795 4.508029 4.001009 3.130698 12 C 6.901053 6.806191 3.008507 4.230460 3.725772 13 C 4.673586 6.143677 2.759341 2.414721 2.476153 14 C 3.357543 4.912390 2.961619 1.379591 1.914326 15 C 3.715682 3.693951 2.418642 2.485167 2.960474 16 C 3.612104 2.337290 3.600070 2.810497 3.196748 17 C 4.727883 1.344100 3.985870 4.130512 4.408096 18 C 5.654184 2.403189 3.559650 5.047413 5.352884 19 C 5.840726 3.578564 2.340825 4.853871 5.128378 20 C 5.127900 4.059019 1.353881 3.791732 4.068720 21 C 2.869856 4.871156 3.251102 2.401359 3.216101 22 C 1.743991 5.043027 4.676839 2.908478 3.875470 23 C 1.715246 6.067850 7.070928 4.513708 5.440522 24 C 2.543586 6.207135 6.667887 4.945360 5.920055 25 C 3.989726 7.227478 7.717025 6.399721 7.376924 26 C 4.706889 8.078157 9.050456 7.371819 8.335444 27 C 6.080715 9.165352 10.091715 8.702261 9.672433 28 C 6.768578 9.488081 9.982065 9.169493 10.147713 29 C 6.299528 8.782382 8.796595 8.416845 9.385620 30 C 4.984011 7.641989 7.586358 7.033259 8.001467 31 C 8.198321 10.746099 11.237619 10.595654 11.573776 32 H 7.349764 6.895396 5.482538 4.583094 3.631661 33 H 7.407204 7.256997 2.729042 4.921770 4.570606 34 H 3.018226 2.587543 4.477516 2.442040 2.841386 35 H 6.293313 2.667598 4.490993 6.025424 6.378038 36 H 3.734813 5.615812 3.049893 3.327899 4.061972 37 H 2.445127 6.680522 8.106834 5.281975 6.153434 38 H 4.432862 8.064162 9.387696 7.233578 8.164921 39 H 6.777194 9.909977 11.104504 9.497167 10.454779 40 H 7.123241 9.273803 8.937755 9.029047 9.979992 41 H 4.917424 7.245256 6.664594 6.578785 7.519678 42 H 5.271264 6.495194 2.225568 3.351894 3.511741 43 H 4.669689 6.972015 3.800552 2.603247 2.692528 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201661 6.631426 6.149759 0.000000 10 N 15.703774 14.236833 13.663459 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320801 2.198007 1.339970 7.203583 14.605113 13 C 3.609055 2.433165 1.453565 4.889108 12.317392 14 C 4.483907 2.892175 2.443018 3.775252 11.368149 15 C 4.971083 3.803235 3.318038 3.608692 10.979045 16 C 5.595718 4.301705 4.237493 4.032434 11.141365 17 C 6.188694 5.257698 5.168528 4.840260 11.398710 18 C 6.461155 5.924845 5.537839 5.119917 11.272399 19 C 5.709980 5.415856 4.763855 5.067910 11.465384 20 C 4.812843 4.326399 3.558920 4.528932 11.473745 21 C 5.797502 4.356951 3.771496 2.408888 9.944690 22 C 7.093213 5.403191 5.045436 1.298976 8.870313 23 C 9.187375 7.245962 7.168663 2.302879 7.767256 24 C 9.312582 7.570012 7.251466 1.377567 6.860779 25 C 10.644336 8.983053 8.578331 2.458343 5.386331 26 C 11.819915 10.043768 9.750481 3.742930 4.826511 27 C 13.055272 11.343746 10.981959 4.878183 3.505835 28 C 13.237174 11.694028 11.181561 5.072068 2.591268 29 C 12.207190 10.805682 10.183614 4.219299 3.506762 30 C 10.879737 9.433896 8.845311 2.835124 4.828024 31 C 14.596671 13.098706 12.549411 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227034 2.129287 7.348265 14.523186 34 H 5.900870 4.283886 4.497033 4.116736 11.224229 35 H 7.498419 7.007406 6.620400 5.564413 11.036549 36 H 6.053456 4.900906 4.048600 2.563373 9.699529 37 H 10.039791 8.015495 8.055064 3.345831 7.735468 38 H 11.858809 9.958852 9.807653 4.102789 5.627076 39 H 13.963053 12.181266 11.888667 5.843227 3.487546 40 H 12.527350 11.279539 10.552028 4.848000 3.489235 41 H 10.105110 8.806829 8.111067 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119045 43 H 4.151256 2.777282 2.083056 5.069455 12.363618 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612260 1.516181 0.000000 15 C 4.728993 4.147456 2.693470 1.564603 0.000000 16 C 5.128739 5.061711 3.899322 2.590035 1.480202 17 C 5.859841 5.751945 4.987316 3.820589 2.451459 18 C 6.429677 5.890162 5.302980 4.367072 2.817369 19 C 5.896768 4.974754 4.499925 3.878084 2.432919 20 C 4.954898 3.927224 3.173986 2.670632 1.470328 21 C 5.504805 4.803845 2.594547 1.468690 1.579008 22 C 6.625060 6.179175 3.870355 2.617946 2.687741 23 C 8.502062 8.398436 6.064356 4.790258 4.901981 24 C 8.810225 8.384721 6.022281 4.833919 4.744003 25 C 10.213154 9.657224 7.297459 6.185317 5.977507 26 C 11.293660 10.883730 8.494764 7.339728 7.187800 27 C 12.586669 12.074059 9.691803 8.585293 8.361803 28 C 12.905839 12.177938 9.853837 8.844153 8.514011 29 C 11.980777 11.102973 8.849903 7.920188 7.527295 30 C 10.616613 9.799982 7.524131 6.552372 6.201281 31 C 14.302704 13.513427 11.209891 10.236610 9.869974 32 H 1.080558 3.136397 4.464448 4.893998 5.510614 33 H 3.150224 1.079875 2.880670 4.053933 4.431111 34 H 5.197124 5.480937 4.174465 2.767138 2.219658 35 H 7.490138 6.939147 6.342648 5.371269 3.809837 36 H 5.979199 4.909077 2.751990 2.176830 2.208761 37 H 9.266449 9.315650 7.002664 5.729705 5.880975 38 H 11.218085 11.004234 8.614080 7.404873 7.356899 39 H 13.434295 13.015121 10.615780 9.482710 9.295040 40 H 12.411969 11.377170 9.218724 8.392541 7.928371 41 H 9.945471 8.984412 6.793481 5.917837 5.503857 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892272 3.181468 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652118 2.647956 22 C 3.120762 4.175542 4.701419 4.624034 3.882096 23 C 4.785563 5.663649 6.406497 6.685830 6.159129 24 C 4.868168 5.629288 6.071523 6.229799 5.779770 25 C 6.116045 6.703830 6.959559 7.137226 6.835646 26 C 7.166938 7.728129 8.093919 8.394767 8.127385 27 C 8.372641 8.832778 9.065671 9.361702 9.184387 28 C 8.669430 9.043885 9.054458 9.244653 9.139905 29 C 7.830747 8.192821 8.061775 8.124701 8.018819 30 C 6.527820 6.990414 6.956044 6.995188 6.788711 31 C 10.029754 10.332846 10.260025 10.452310 10.416204 32 H 5.678984 6.343370 7.039242 6.656090 5.813231 33 H 5.513184 6.108123 5.996204 4.905797 3.913874 34 H 1.081342 2.107693 3.395650 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393467 3.716289 2.719982 37 H 5.619812 6.447358 7.277652 7.658511 7.171684 38 H 7.203233 7.826006 8.373855 8.754031 8.435864 39 H 9.221527 9.674648 9.978374 10.340781 10.172245 40 H 8.333577 8.617130 8.309172 8.278343 8.238823 41 H 5.998260 6.449343 6.271844 6.162864 5.940914 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336533 7.344900 9.049778 9.480733 10.914474 33 H 5.013464 6.460476 8.788297 8.611406 9.788189 34 H 2.957257 3.082342 4.330643 4.711496 6.048846 35 H 4.911960 5.352010 6.820734 6.401358 7.109065 36 H 1.084771 2.124515 4.474396 3.905404 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149337 6.477269 6.206922 7.349714 43 H 3.055405 4.069636 6.033437 6.079952 7.350412 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928500 13.250633 13.647949 12.780756 11.405858 33 H 11.075545 12.195843 12.177300 11.026034 9.778406 34 H 6.957568 8.235224 8.702318 8.003026 6.681353 35 H 8.179966 9.038563 8.959002 7.997375 7.017603 36 H 6.266677 7.325063 7.300058 6.200682 4.911999 37 H 2.912611 4.248313 5.290049 5.314778 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629499 9.736897 9.744165 8.637513 7.372447 43 H 8.475194 9.679288 9.902799 8.966649 7.654561 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093417 5.613452 6.080095 0.000000 35 H 10.079102 8.068062 6.990117 4.187498 0.000000 36 H 8.614025 6.907119 4.888421 3.966268 5.163314 37 H 6.629583 9.734657 9.760880 5.038970 7.636620 38 H 4.579474 11.774138 11.296479 6.834199 8.512076 39 H 2.673054 14.055449 13.177915 9.004536 9.927045 40 H 2.673625 13.260586 11.199756 8.624838 8.188726 41 H 4.594424 10.786813 8.888502 6.298044 6.382606 42 H 11.046237 5.198020 2.576386 4.787132 6.238435 43 H 11.257243 4.795945 3.547655 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630405 2.244215 0.000000 39 H 8.328807 4.695334 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093085 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479694 8.880011 10.713754 8.884017 43 H 3.190408 6.906005 8.539475 10.563558 9.380964 41 42 43 41 H 0.000000 42 H 6.534178 0.000000 43 H 6.999225 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134880000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000039 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2271 1511. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001051 0.000000150 -0.000000446 2 9 0.000000366 0.000001900 -0.000000488 3 9 0.000001539 -0.000000164 0.000000596 4 8 -0.000000677 -0.000000044 -0.000000029 5 1 -0.000000423 -0.000000067 -0.000000287 6 7 0.000000665 -0.000000408 0.000000490 7 7 0.000000004 -0.000000354 0.000000169 8 7 0.000000377 -0.000000557 0.000000205 9 7 -0.000000282 -0.000000298 -0.000000001 10 7 -0.000000501 -0.000000249 -0.000000050 11 6 0.000000270 -0.000000152 0.000000044 12 6 0.000000852 -0.000000597 0.000000688 13 6 0.000000232 -0.000000927 0.000000339 14 6 0.000000214 -0.000000016 -0.000000084 15 6 0.000000205 0.000000003 0.000000027 16 6 0.000000363 0.000000910 -0.000000190 17 6 0.000001270 0.000001632 -0.000000043 18 6 0.000001300 0.000001151 0.000000172 19 6 0.000001459 0.000000664 0.000000374 20 6 0.000001012 0.000000189 0.000000335 21 6 -0.000000070 -0.000000321 0.000000122 22 6 -0.000000266 -0.000000036 -0.000000014 23 6 -0.000001259 0.000000083 -0.000000380 24 6 -0.000000669 0.000000038 -0.000000369 25 6 -0.000000686 -0.000000151 -0.000000225 26 6 -0.000001193 0.000000029 -0.000000390 27 6 -0.000001160 -0.000000205 -0.000000567 28 6 -0.000000528 -0.000000194 -0.000000268 29 6 0.000000021 -0.000000341 -0.000000072 30 6 -0.000000111 -0.000000204 0.000000070 31 6 -0.000000590 -0.000000229 0.000000063 32 1 0.000000028 0.000000091 0.000000001 33 1 0.000001223 -0.000000889 0.000000729 34 1 -0.000000145 0.000001046 -0.000000365 35 1 0.000001643 0.000001619 0.000000054 36 1 0.000000418 -0.000000608 0.000000319 37 1 -0.000001656 0.000000270 -0.000000734 38 1 -0.000001632 0.000000227 -0.000000684 39 1 -0.000001541 0.000000108 -0.000000608 40 1 0.000000346 -0.000000470 0.000000312 41 1 0.000000232 -0.000000427 0.000000272 42 1 0.000000620 -0.000001039 0.000000563 43 1 -0.000000215 -0.000001162 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000077 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= 3.05D-11 DEPred=-1.22D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00206 0.00260 0.00401 0.00625 0.00917 Eigenvalues --- 0.01237 0.01424 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01981 0.02007 0.02054 0.02121 Eigenvalues --- 0.02134 0.02150 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02237 0.02270 0.02364 0.02450 Eigenvalues --- 0.02494 0.02559 0.02598 0.02647 0.02829 Eigenvalues --- 0.03252 0.03836 0.04775 0.05341 0.05682 Eigenvalues --- 0.05757 0.05955 0.06640 0.06824 0.07604 Eigenvalues --- 0.08081 0.08532 0.09239 0.10342 0.12499 Eigenvalues --- 0.13166 0.14747 0.15596 0.15829 0.15899 Eigenvalues --- 0.15967 0.16001 0.16004 0.16021 0.16098 Eigenvalues --- 0.16530 0.17518 0.19522 0.20492 0.21266 Eigenvalues --- 0.22020 0.22619 0.22886 0.22968 0.23979 Eigenvalues --- 0.24103 0.24314 0.24398 0.24719 0.24997 Eigenvalues --- 0.25420 0.25855 0.26242 0.27533 0.28842 Eigenvalues --- 0.29339 0.29862 0.30998 0.31908 0.32634 Eigenvalues --- 0.33199 0.34315 0.34424 0.34976 0.35155 Eigenvalues --- 0.35295 0.35362 0.35391 0.35458 0.35475 Eigenvalues --- 0.35535 0.35638 0.35775 0.35814 0.36007 Eigenvalues --- 0.36076 0.36277 0.36970 0.41042 0.42701 Eigenvalues --- 0.42774 0.43794 0.45176 0.46110 0.46819 Eigenvalues --- 0.47046 0.47885 0.48459 0.49573 0.50321 Eigenvalues --- 0.51621 0.51805 0.52058 0.53091 0.53992 Eigenvalues --- 0.54777 0.57068 0.57588 0.59320 0.60839 Eigenvalues --- 0.65106 0.68276 1.33011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.14406868D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.06226563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00001 0.00001 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00001 0.00001 -0.81197 D6 1.73866 0.00000 0.00000 0.00001 0.00001 1.73868 D7 2.95991 -0.00000 0.00000 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00001 -0.00001 3.12691 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00001 0.00001 -3.13007 D19 0.00830 0.00000 0.00000 0.00001 0.00001 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00002 -0.00002 -0.87345 D21 -3.02864 -0.00000 0.00000 -0.00002 -0.00002 -3.02866 D22 1.18404 -0.00000 0.00000 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-0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 0.00000 0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00001 -0.00001 2.30847 D52 -0.81889 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04939 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 0.00003 0.00003 -0.10101 D76 3.01426 0.00000 0.00000 0.00003 0.00003 3.01429 D77 1.23577 -0.00000 0.00000 0.00002 0.00002 1.23579 D78 -1.93212 0.00000 0.00000 0.00003 0.00003 -1.93209 D79 -2.69641 -0.00000 0.00000 0.00002 0.00002 -2.69639 D80 0.41888 0.00000 0.00000 0.00003 0.00003 0.41891 D81 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13554 D83 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13146 -0.00000 0.00000 -0.00008 -0.00008 -3.13154 D86 0.01015 -0.00000 0.00000 -0.00007 -0.00007 0.01008 D87 0.01009 -0.00000 0.00000 -0.00007 -0.00007 0.01002 D88 -3.13148 -0.00000 0.00000 -0.00007 -0.00007 -3.13155 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000055 0.000004 NO Predicted change in Energy=-4.472638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714894 5.283704 7.309082 2 9 0 -1.130383 7.886325 3.769013 3 9 0 3.826262 9.716509 3.933255 4 8 0 3.137659 5.680845 4.877196 5 1 0 3.380827 5.430044 3.960003 6 7 0 5.335912 7.391618 0.973696 7 7 0 4.510244 5.992798 2.527527 8 7 0 5.002895 7.110387 3.114361 9 7 0 2.012601 7.549074 8.470226 10 7 0 -0.431901 9.366621 15.445741 11 6 0 4.730210 6.212089 1.245448 12 6 0 5.485272 7.930081 2.170468 13 6 0 4.930821 7.266216 4.557751 14 6 0 3.525340 6.992669 5.056346 15 6 0 2.377738 8.046677 4.914720 16 6 0 1.040009 7.523725 4.556951 17 6 0 0.084627 8.353363 4.104023 18 6 0 0.277548 9.784795 4.203588 19 6 0 1.553429 10.216490 4.185671 20 6 0 2.587028 9.398804 4.376377 21 6 0 3.030380 7.621044 6.288097 22 6 0 2.280783 6.932584 7.358761 23 6 0 1.075234 5.487405 8.887502 24 6 0 1.326210 6.745611 9.353972 25 6 0 0.940869 7.293132 10.667801 26 6 0 0.253365 6.519227 11.609339 27 6 0 -0.101870 7.047245 12.837588 28 6 0 0.228674 8.370383 13.146649 29 6 0 0.915473 9.153482 12.215179 30 6 0 1.265659 8.614951 10.988937 31 6 0 -0.136934 8.921839 14.418735 32 1 0 4.443790 5.496628 0.488027 33 1 0 5.924434 8.890477 2.396090 34 1 0 0.834953 6.468741 4.676370 35 1 0 -0.580563 10.403750 4.459196 36 1 0 3.635207 8.426698 6.690382 37 1 0 0.561220 4.674010 9.376920 38 1 0 -0.009946 5.491692 11.387308 39 1 0 -0.634263 6.439776 13.560106 40 1 0 1.171443 10.179003 12.455076 41 1 0 1.797509 9.215124 10.261735 42 1 0 5.269833 8.266248 4.808475 43 1 0 5.592510 6.534115 5.027313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234627 0.000000 3 F 5.958510 5.286291 0.000000 4 O 2.845355 4.930354 4.201402 0.000000 5 H 3.743405 5.140118 4.309630 0.981466 0.000000 6 N 7.595537 7.061976 4.055015 4.795454 4.072856 7 N 5.583911 6.078109 4.038555 2.739024 1.908995 8 N 5.634129 6.216732 2.974378 2.937735 2.483902 9 N 2.562965 5.665112 5.345208 4.203082 5.167635 10 N 9.353297 11.790891 12.279728 11.748227 12.726182 11 C 6.835326 6.596818 4.508036 4.001005 3.130693 12 C 6.901045 6.806185 3.008497 4.230453 3.725763 13 C 4.673581 6.143683 2.759345 2.414721 2.476149 14 C 3.357543 4.912392 2.961620 1.379591 1.914327 15 C 3.715690 3.693950 2.418643 2.485165 2.960480 16 C 3.612117 2.337290 3.600070 2.810498 3.196761 17 C 4.727894 1.344100 3.985870 4.130515 4.408115 18 C 5.654191 2.403188 3.559651 5.047414 5.352899 19 C 5.840731 3.578563 2.340826 4.853871 5.128389 20 C 5.127907 4.059019 1.353881 3.791732 4.068728 21 C 2.869856 4.871150 3.251105 2.401358 3.216103 22 C 1.743991 5.043011 4.676840 2.908479 3.875471 23 C 1.715246 6.067824 7.070929 4.513709 5.440524 24 C 2.543585 6.207080 6.667883 4.945361 5.920057 25 C 3.989726 7.227394 7.717017 6.399723 7.376927 26 C 4.706889 8.078021 9.050440 7.371824 8.335448 27 C 6.080715 9.165203 10.091697 8.702266 9.672437 28 C 6.768577 9.487961 9.982050 9.169496 10.147716 29 C 6.299527 8.782308 8.796588 8.416846 9.385622 30 C 4.984011 7.641938 7.586355 7.033260 8.001468 31 C 8.198321 10.745967 11.237603 10.595658 11.573779 32 H 7.349761 6.895428 5.482548 4.583091 3.631658 33 H 7.407194 7.256975 2.729017 4.921762 4.570597 34 H 3.018242 2.587544 4.477515 2.442042 2.841399 35 H 6.293317 2.667599 4.490994 6.025424 6.378053 36 H 3.734810 5.615803 3.049896 3.327898 4.061972 37 H 2.445127 6.680501 8.106835 5.281975 6.153435 38 H 4.432862 8.063997 9.387677 7.233585 8.164925 39 H 6.777193 9.909800 11.104482 9.497173 10.454783 40 H 7.123240 9.273751 8.937751 9.029047 9.979993 41 H 4.917423 7.245253 6.664600 6.578783 7.519678 42 H 5.271261 6.495198 2.225571 3.351895 3.511738 43 H 4.669679 6.972021 3.800556 2.603248 2.692520 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631432 6.149764 0.000000 10 N 15.703770 14.236844 13.663475 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605118 13 C 3.609055 2.433165 1.453565 4.889119 12.317419 14 C 4.483900 2.892180 2.443017 3.775254 11.368154 15 C 4.971072 3.803247 3.318039 3.608679 10.979013 16 C 5.595708 4.301725 4.237497 4.032406 11.141298 17 C 6.188691 5.257727 5.168538 4.840217 11.398599 18 C 6.461156 5.924875 5.537850 5.119869 11.272275 19 C 5.709979 5.415882 4.763864 5.067876 11.465295 20 C 4.812837 4.326417 3.558925 4.528915 11.473700 21 C 5.797497 4.356956 3.771497 2.408888 9.944691 22 C 7.093206 5.403195 5.045437 1.298976 8.870312 23 C 9.187368 7.245964 7.168665 2.302879 7.767256 24 C 9.312576 7.570017 7.251471 1.377567 6.860779 25 C 10.644330 8.983060 8.578339 2.458343 5.386331 26 C 11.819909 10.043777 9.750496 3.742930 4.826512 27 C 13.055267 11.343757 10.981974 4.878183 3.505836 28 C 13.237169 11.694038 11.181574 5.072068 2.591269 29 C 12.207185 10.805689 10.183621 4.219299 3.506762 30 C 10.879732 9.433901 8.845315 2.835123 4.828024 31 C 14.596667 13.098717 12.549426 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201309 33 H 2.148521 3.227035 2.129288 7.348261 14.523192 34 H 5.900858 4.283902 4.497035 4.116712 11.224169 35 H 7.498422 7.007436 6.620410 5.564354 11.036390 36 H 6.053452 4.900911 4.048601 2.563381 9.699543 37 H 10.039783 8.015496 8.055064 3.345832 7.735469 38 H 11.858804 9.958863 9.807671 4.102789 5.627077 39 H 13.963048 12.181279 11.888686 5.843227 3.487548 40 H 12.527346 11.279545 10.552032 4.848000 3.489234 41 H 10.105105 8.806832 8.111065 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953012 12.119077 43 H 4.151261 2.777275 2.083056 5.069471 12.363667 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612253 1.516181 0.000000 15 C 4.728995 4.147443 2.693470 1.564602 0.000000 16 C 5.128746 5.061698 3.899325 2.590036 1.480201 17 C 5.859860 5.751936 4.987320 3.820591 2.451458 18 C 6.429699 5.890155 5.302983 4.367071 2.817368 19 C 5.896786 4.974746 4.499927 3.878083 2.432918 20 C 4.954907 3.927213 3.173987 2.670632 1.470328 21 C 5.504806 4.803839 2.594548 1.468690 1.579009 22 C 6.625059 6.179169 3.870357 2.617947 2.687739 23 C 8.502059 8.398431 6.064360 4.790260 4.901978 24 C 8.810223 8.384718 6.022291 4.833922 4.743990 25 C 10.213153 9.657224 7.297476 6.185321 5.977488 26 C 11.293659 10.883733 8.494792 7.339733 7.187767 27 C 12.586668 12.074064 9.691833 8.585299 8.361768 28 C 12.905838 12.177941 9.853859 8.844157 8.513984 29 C 11.980777 11.102972 8.849915 7.920190 7.527280 30 C 10.616612 9.799979 7.524139 6.552374 6.201272 31 C 14.302704 13.513432 11.209917 10.236615 9.869944 32 H 1.080558 3.136397 4.464447 4.893999 5.510620 33 H 3.150224 1.079874 2.880672 4.053923 4.431089 34 H 5.197127 5.480924 4.174467 2.767140 2.219657 35 H 7.490162 6.939140 6.342649 5.371266 3.809835 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266445 9.315645 7.002666 5.729707 5.880973 38 H 11.218083 11.004240 8.614114 7.404881 7.356859 39 H 13.434293 13.015129 10.615817 9.482717 9.294998 40 H 12.411970 11.377167 9.218731 8.392542 7.928363 41 H 9.945471 8.984405 6.793477 5.917836 5.503863 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181476 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739510 4.074933 3.652112 2.647955 22 C 3.120754 4.175528 4.701401 4.624022 3.882092 23 C 4.785552 5.663628 6.406474 6.685815 6.159124 24 C 4.868140 5.629242 6.071473 6.229764 5.779753 25 C 6.116002 6.703762 6.959484 7.137174 6.835620 26 C 7.166868 7.728020 8.093804 8.394686 8.127342 27 C 8.372566 8.832660 9.065544 9.361613 9.184340 28 C 8.669371 9.043789 9.054352 9.244577 9.139866 29 C 7.830713 8.192762 8.061705 8.124652 8.018796 30 C 6.527797 6.990373 6.955994 6.995153 6.788696 31 C 10.029691 10.332741 10.259908 10.452227 10.416161 32 H 5.678996 6.343396 7.039272 6.656114 5.813245 33 H 5.513161 6.108099 5.996180 4.905772 3.913849 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478785 4.393319 4.393455 3.716280 2.719979 37 H 5.619805 6.447342 7.277633 7.658500 7.171681 38 H 7.203148 7.825877 8.373722 8.753938 8.435814 39 H 9.221439 9.674509 9.978225 10.340677 10.172190 40 H 8.333556 8.617089 8.309121 8.278308 8.238808 41 H 5.998266 6.449342 6.271838 6.162862 5.940919 42 H 4.301862 5.233566 5.253074 4.242994 2.943949 43 H 4.682503 5.873577 6.284446 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407023 3.777032 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511919 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344899 9.049775 9.480730 10.914471 33 H 5.013455 6.460467 8.788292 8.611402 9.788188 34 H 2.957256 3.082336 4.330634 4.711471 6.048808 35 H 4.911949 5.351988 6.820703 6.401296 7.108971 36 H 1.084771 2.124517 4.474398 3.905411 4.936020 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760565 4.149342 6.477275 6.206935 7.349733 43 H 3.055405 4.069638 6.033443 6.079969 7.350440 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783047 2.406423 1.384309 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928493 13.250626 13.647944 12.780754 11.405857 33 H 11.075550 12.195849 12.177303 11.026031 9.778401 34 H 6.957503 8.235156 8.702267 8.002997 6.681335 35 H 8.179822 9.038402 8.958866 7.997285 7.017539 36 H 6.266693 7.325079 7.300070 6.200689 4.912003 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629530 9.736931 9.744192 8.637528 7.372457 43 H 8.475244 9.679342 9.902839 8.966669 7.654573 31 32 33 34 35 31 C 0.000000 32 H 15.059207 0.000000 33 H 13.464218 4.165480 0.000000 34 H 10.093361 5.613459 6.080074 0.000000 35 H 10.078952 8.068095 6.990093 4.187498 0.000000 36 H 8.614038 6.907121 4.888414 3.966266 5.163298 37 H 6.629583 9.734652 9.760873 5.038964 7.636595 38 H 4.579475 11.774129 11.296487 6.834118 8.511912 39 H 2.673054 14.055440 13.177925 9.004455 9.926859 40 H 2.673625 13.260586 11.199751 8.624821 8.188658 41 H 4.594424 10.786815 8.888492 6.298050 6.382595 42 H 11.046268 5.198020 2.576387 4.787133 6.238434 43 H 11.257289 4.795941 3.547668 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630424 2.244213 0.000000 39 H 8.328826 4.695333 2.451466 0.000000 40 H 6.509409 6.336590 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497863 7.479699 8.880049 10.713795 8.884027 43 H 3.190407 6.906008 8.539537 10.563624 9.380975 41 42 43 41 H 0.000000 42 H 6.534175 0.000000 43 H 6.999215 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196617 0.0637310 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0148654293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000083 -0.000052 0.000037 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1996 1917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1156 225. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001099 0.000000039 -0.000000500 2 9 0.000000723 0.000002010 -0.000000420 3 9 0.000001289 -0.000000257 0.000000578 4 8 -0.000000343 -0.000000155 -0.000000369 5 1 -0.000000627 -0.000000013 -0.000000078 6 7 0.000000926 -0.000000304 0.000000333 7 7 -0.000000034 -0.000000183 0.000000002 8 7 0.000000326 -0.000000673 0.000000443 9 7 -0.000000221 -0.000000121 -0.000000026 10 7 -0.000000438 -0.000000392 -0.000000179 11 6 0.000000146 -0.000000261 0.000000282 12 6 0.000000811 -0.000000716 0.000000473 13 6 0.000000202 -0.000000678 0.000000291 14 6 -0.000000317 -0.000000585 0.000000370 15 6 0.000000809 0.000000491 0.000000157 16 6 0.000000236 0.000000889 -0.000000169 17 6 0.000000399 0.000001090 -0.000000236 18 6 0.000001414 0.000001436 -0.000000031 19 6 0.000001664 0.000000866 0.000000310 20 6 0.000001201 0.000000202 0.000000514 21 6 0.000000366 -0.000000180 0.000000076 22 6 -0.000000508 -0.000000214 -0.000000108 23 6 -0.000001146 0.000000240 -0.000000692 24 6 -0.000000775 -0.000000085 -0.000000193 25 6 -0.000000690 -0.000000036 -0.000000245 26 6 -0.000001141 0.000000084 -0.000000571 27 6 -0.000001085 0.000000261 -0.000000253 28 6 -0.000000643 -0.000000243 -0.000000022 29 6 -0.000000212 -0.000000363 0.000000282 30 6 -0.000000182 -0.000000437 0.000000013 31 6 -0.000000454 -0.000000270 -0.000000268 32 1 0.000000038 0.000000070 -0.000000048 33 1 0.000001235 -0.000000882 0.000000823 34 1 -0.000000177 0.000000905 -0.000000420 35 1 0.000001535 0.000001602 0.000000092 36 1 0.000000379 -0.000000595 0.000000442 37 1 -0.000001614 0.000000306 -0.000000718 38 1 -0.000001533 0.000000163 -0.000000672 39 1 -0.000001440 0.000000112 -0.000000613 40 1 0.000000310 -0.000000553 0.000000286 41 1 0.000000233 -0.000000396 0.000000172 42 1 0.000000587 -0.000000964 0.000000596 43 1 -0.000000146 -0.000001211 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000071 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 125 220 DE= 2.09D-11 DEPred=-4.47D-11 R=-4.68D-01 Trust test=-4.68D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00228 0.00268 0.00400 0.00634 0.00914 Eigenvalues --- 0.01237 0.01422 0.01570 0.01673 0.01829 Eigenvalues --- 0.01889 0.01982 0.02006 0.02054 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02270 0.02364 0.02450 Eigenvalues --- 0.02492 0.02559 0.02597 0.02649 0.02834 Eigenvalues --- 0.03253 0.03835 0.04715 0.05347 0.05682 Eigenvalues --- 0.05757 0.05954 0.06638 0.06823 0.07603 Eigenvalues --- 0.08081 0.08529 0.09239 0.10339 0.12499 Eigenvalues --- 0.13158 0.14724 0.15595 0.15827 0.15897 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16534 0.17518 0.19504 0.20488 0.21268 Eigenvalues --- 0.22020 0.22600 0.22885 0.22962 0.23980 Eigenvalues --- 0.24103 0.24314 0.24400 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26237 0.27481 0.28838 Eigenvalues --- 0.29322 0.29863 0.30969 0.31907 0.32600 Eigenvalues --- 0.33199 0.34315 0.34422 0.34976 0.35154 Eigenvalues --- 0.35291 0.35356 0.35391 0.35452 0.35475 Eigenvalues --- 0.35535 0.35638 0.35773 0.35815 0.36006 Eigenvalues --- 0.36060 0.36271 0.36970 0.41045 0.42708 Eigenvalues --- 0.42775 0.43799 0.45161 0.46110 0.46813 Eigenvalues --- 0.47040 0.47883 0.48459 0.49573 0.50283 Eigenvalues --- 0.51628 0.51793 0.51978 0.53087 0.53995 Eigenvalues --- 0.54763 0.56991 0.57541 0.59264 0.60839 Eigenvalues --- 0.65091 0.68276 1.33002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.93878160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.28047545D-03 Quartic linear search produced a step of -0.70549. Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 -0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 -0.00000 1.55331 A2 1.86995 0.00000 -0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 -0.00000 0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28069 -0.00000 -0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 0.00000 0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 0.00000 2.00538 A24 2.12777 -0.00000 -0.00000 -0.00000 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2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 -0.00000 0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A48 1.93936 -0.00000 -0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 -0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 -0.00000 0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 -0.00000 0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 0.00000 2.10888 A62 2.10123 -0.00000 -0.00000 0.00000 -0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 -0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 A77 3.14192 0.00000 0.00000 -0.00000 0.00000 3.14192 D1 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 -0.00000 0.00001 0.00000 3.12657 D3 -0.00854 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-0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 -0.00000 -0.00000 -0.00001 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 -0.00000 0.00000 -0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 -0.00000 -0.00000 0.00000 -0.00000 0.21241 D47 -2.86202 0.00000 0.00001 0.00000 0.00001 -2.86201 D48 0.29380 -0.00000 0.00000 -0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 -0.00000 -0.00000 0.00000 0.00000 2.88826 D51 2.30847 0.00000 0.00001 -0.00000 0.00001 2.30848 D52 -0.81889 0.00000 0.00000 -0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 -0.00001 -0.00000 -0.00001 0.04939 D54 3.05223 -0.00000 -0.00001 0.00000 -0.00001 3.05222 D55 -2.50199 0.00000 -0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 -0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21321 -0.00000 -0.00001 -0.00000 -0.00001 1.21320 D58 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D76 3.01429 -0.00000 -0.00002 -0.00001 -0.00004 3.01425 D77 1.23579 -0.00000 -0.00002 -0.00002 -0.00003 1.23576 D78 -1.93209 -0.00000 -0.00002 -0.00001 -0.00003 -1.93213 D79 -2.69639 0.00000 -0.00001 -0.00002 -0.00003 -2.69643 D80 0.41891 -0.00000 -0.00002 -0.00001 -0.00003 0.41888 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00001 3.14116 D84 -0.00040 0.00000 0.00001 -0.00000 0.00001 -0.00039 D85 -3.13154 0.00000 0.00005 0.00001 0.00006 -3.13148 D86 0.01008 0.00000 0.00005 0.00001 0.00006 0.01014 D87 0.01002 0.00000 0.00005 0.00001 0.00006 0.01008 D88 -3.13155 -0.00000 0.00005 0.00001 0.00006 -3.13149 D89 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00001 -0.00000 -0.00001 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.259467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714813 5.283729 7.309057 2 9 0 -1.130373 7.886316 3.768930 3 9 0 3.826266 9.716509 3.933263 4 8 0 3.137647 5.680847 4.877203 5 1 0 3.380816 5.430047 3.960010 6 7 0 5.335958 7.391612 0.973724 7 7 0 4.510246 5.992804 2.527543 8 7 0 5.002903 7.110388 3.114384 9 7 0 2.012580 7.549079 8.470227 10 7 0 -0.431816 9.366592 15.445787 11 6 0 4.730237 6.212091 1.245468 12 6 0 5.485306 7.930074 2.170498 13 6 0 4.930812 7.266217 4.557774 14 6 0 3.525325 6.992671 5.056352 15 6 0 2.377725 8.046679 4.914706 16 6 0 1.040003 7.523725 4.556916 17 6 0 0.084629 8.353359 4.103962 18 6 0 0.277547 9.784791 4.203521 19 6 0 1.553427 10.216488 4.185628 20 6 0 2.587023 9.398804 4.376361 21 6 0 3.030348 7.621052 6.288093 22 6 0 2.280742 6.932596 7.358752 23 6 0 1.075166 5.487428 8.887482 24 6 0 1.326177 6.745622 9.353968 25 6 0 0.940860 7.293135 10.667807 26 6 0 0.253406 6.519213 11.609368 27 6 0 -0.101805 7.047223 12.837627 28 6 0 0.228712 8.370370 13.146675 29 6 0 0.915463 9.153486 12.215183 30 6 0 1.265625 8.614963 10.988932 31 6 0 -0.136870 8.921818 14.418772 32 1 0 4.443819 5.496633 0.488043 33 1 0 5.924477 8.890464 2.396128 34 1 0 0.834945 6.468741 4.676335 35 1 0 -0.580572 10.403746 4.459106 36 1 0 3.635170 8.426708 6.690384 37 1 0 0.561132 4.674041 9.376892 38 1 0 -0.009878 5.491668 11.387349 39 1 0 -0.634158 6.439740 13.560163 40 1 0 1.171414 10.179014 12.455071 41 1 0 1.797438 9.215147 10.261713 42 1 0 5.269822 8.266249 4.808501 43 1 0 5.592495 6.534117 5.027344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234601 0.000000 3 F 5.958502 5.286291 0.000000 4 O 2.845359 4.930351 4.201403 0.000000 5 H 3.743406 5.140097 4.309629 0.981466 0.000000 6 N 7.595544 7.061964 4.055019 4.795460 4.072864 7 N 5.583915 6.078077 4.038546 2.739024 1.908997 8 N 5.634136 6.216717 2.974375 2.937737 2.483907 9 N 2.562965 5.665164 5.345208 4.203081 5.167633 10 N 9.353297 11.791022 12.279736 11.748223 12.726179 11 C 6.835331 6.596790 4.508032 4.001008 3.130698 12 C 6.901053 6.806181 3.008505 4.230458 3.725771 13 C 4.673592 6.143677 2.759342 2.414721 2.476153 14 C 3.357546 4.912390 2.961619 1.379591 1.914326 15 C 3.715678 3.693951 2.418643 2.485166 2.960473 16 C 3.612095 2.337290 3.600070 2.810497 3.196747 17 C 4.727871 1.344100 3.985870 4.130513 4.408097 18 C 5.654171 2.403188 3.559650 5.047413 5.352885 19 C 5.840716 3.578564 2.340826 4.853872 5.128380 20 C 5.127894 4.059018 1.353881 3.791733 4.068721 21 C 2.869856 4.871155 3.251100 2.401358 3.216101 22 C 1.743991 5.043026 4.676836 2.908479 3.875470 23 C 1.715246 6.067837 7.070924 4.513710 5.440524 24 C 2.543586 6.207131 6.667883 4.945361 5.920056 25 C 3.989726 7.227473 7.717019 6.399721 7.376925 26 C 4.706889 8.078136 9.050448 7.371821 8.335446 27 C 6.080715 9.165331 10.091706 8.702263 9.672435 28 C 6.768577 9.488073 9.982057 9.169493 10.147713 29 C 6.299528 8.782389 8.796589 8.416845 9.385619 30 C 4.984011 7.642000 7.586353 7.033259 8.001467 31 C 8.198321 10.746091 11.237610 10.595655 11.573776 32 H 7.349764 6.895391 5.482542 4.583094 3.631661 33 H 7.407204 7.256984 2.729034 4.921768 4.570605 34 H 3.018219 2.587543 4.477516 2.442041 2.841385 35 H 6.293297 2.667598 4.490993 6.025424 6.378039 36 H 3.734815 5.615810 3.049889 3.327898 4.061972 37 H 2.445127 6.680505 8.106830 5.281978 6.153436 38 H 4.432862 8.064128 9.387688 7.233581 8.164923 39 H 6.777194 9.909947 11.104495 9.497169 10.454781 40 H 7.123241 9.273820 8.937749 9.029045 9.979991 41 H 4.917423 7.245281 6.664592 6.578783 7.519676 42 H 5.271270 6.495194 2.225567 3.351894 3.511741 43 H 4.669700 6.972016 3.800553 2.603246 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201658 6.631427 6.149759 0.000000 10 N 15.703769 14.236835 13.663460 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889108 12.317394 14 C 4.483904 2.892176 2.443017 3.775252 11.368150 15 C 4.971075 3.803235 3.318035 3.608693 10.979042 16 C 5.595708 4.301705 4.237490 4.032438 11.141362 17 C 6.188683 5.257699 5.168526 4.840262 11.398700 18 C 6.461147 5.924847 5.537838 5.119916 11.272384 19 C 5.709973 5.415860 4.763855 5.067907 11.465369 20 C 4.812836 4.326402 3.558920 4.528931 11.473737 21 C 5.797499 4.356952 3.771496 2.408888 9.944690 22 C 7.093210 5.403192 5.045437 1.298976 8.870312 23 C 9.187373 7.245965 7.168666 2.302879 7.767256 24 C 9.312579 7.570014 7.251467 1.377567 6.860779 25 C 10.644332 8.983055 8.578332 2.458342 5.386331 26 C 11.819912 10.043771 9.750485 3.742930 4.826512 27 C 13.055269 11.343749 10.981962 4.878183 3.505835 28 C 13.237170 11.694030 11.181561 5.072068 2.591268 29 C 12.207185 10.805681 10.183612 4.219299 3.506762 30 C 10.879732 9.433895 8.845309 2.835123 4.828024 31 C 14.596667 13.098708 12.549412 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129287 7.348261 14.523181 34 H 5.900859 4.283884 4.497030 4.116743 11.224229 35 H 7.498410 7.007408 6.620398 5.564410 11.036530 36 H 6.053454 4.900907 4.048601 2.563371 9.699528 37 H 10.039790 8.015499 8.055068 3.345831 7.735468 38 H 11.858808 9.958857 9.807659 4.102789 5.627077 39 H 13.963050 12.181271 11.888672 5.843227 3.487547 40 H 12.527344 11.279538 10.552024 4.848000 3.489235 41 H 10.105104 8.806827 8.111062 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952998 12.119047 43 H 4.151258 2.777281 2.083056 5.069456 12.363624 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612257 1.516181 0.000000 15 C 4.728989 4.147449 2.693469 1.564602 0.000000 16 C 5.128733 5.061702 3.899322 2.590035 1.480202 17 C 5.859837 5.751935 4.987316 3.820589 2.451458 18 C 6.429675 5.890154 5.302980 4.367072 2.817369 19 C 5.896767 4.974747 4.499925 3.878084 2.432919 20 C 4.954896 3.927217 3.173986 2.670632 1.470328 21 C 5.504804 4.803842 2.594548 1.468690 1.579009 22 C 6.625059 6.179173 3.870357 2.617946 2.687741 23 C 8.502063 8.398436 6.064361 4.790260 4.901977 24 C 8.810224 8.384719 6.022283 4.833920 4.744001 25 C 10.213153 9.657222 7.297462 6.185318 5.977506 26 C 11.293660 10.883729 8.494770 7.339729 7.187794 27 C 12.586669 12.074058 9.691809 8.585295 8.361798 28 C 12.905837 12.177935 9.853839 8.844153 8.514009 29 C 11.980775 11.102968 8.849900 7.920187 7.527297 30 C 10.616611 9.799977 7.524128 6.552371 6.201285 31 C 14.302703 13.513424 11.209894 10.236610 9.869971 32 H 1.080558 3.136397 4.464448 4.893997 5.510610 33 H 3.150224 1.079875 2.880670 4.053929 4.431102 34 H 5.197117 5.480928 4.174465 2.767139 2.219658 35 H 7.490135 6.939139 6.342648 5.371268 3.809837 36 H 5.979199 4.909075 2.751991 2.176830 2.208761 37 H 9.266450 9.315651 7.002670 5.729708 5.880970 38 H 11.218086 11.004236 8.614090 7.404876 7.356891 39 H 13.434295 13.015122 10.615789 9.482712 9.295032 40 H 12.411966 11.377163 9.218719 8.392539 7.928376 41 H 9.945468 8.984405 6.793474 5.917835 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892272 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725644 2.347880 1.331656 0.000000 21 C 2.639683 3.739514 4.074939 3.652115 2.647954 22 C 3.120762 4.175541 4.701414 4.624030 3.882094 23 C 4.785556 5.663637 6.406483 6.685819 6.159123 24 C 4.868167 5.629283 6.071514 6.229791 5.779765 25 C 6.116044 6.703825 6.959549 7.137217 6.835641 26 C 7.166928 7.728111 8.093896 8.394749 8.127374 27 C 8.372632 8.832760 9.065648 9.361683 9.184376 28 C 8.669428 9.043878 9.054446 9.244641 9.139898 29 C 7.830753 8.192827 8.061775 8.124699 8.018817 30 C 6.527828 6.990422 6.956048 6.995188 6.788711 31 C 10.029751 10.332838 10.260011 10.452297 10.416196 32 H 5.678978 6.343366 7.039240 6.656090 5.813230 33 H 5.513173 6.108110 5.996192 4.905786 3.913864 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393325 4.393463 3.716285 2.719979 37 H 5.619803 6.447343 7.277634 7.658498 7.171676 38 H 7.203216 7.825978 8.373823 8.754007 8.435850 39 H 9.221513 9.674623 9.978343 10.340757 10.172231 40 H 8.333588 8.617143 8.309181 8.278347 8.238825 41 H 5.998277 6.449364 6.271862 6.162875 5.940921 42 H 4.301861 5.233563 5.253073 4.242994 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336532 7.344899 9.049778 9.480732 10.914473 33 H 5.013460 6.460472 8.788297 8.611403 9.788185 34 H 2.957259 3.082345 4.330640 4.711498 6.048849 35 H 4.911958 5.352005 6.820716 6.401347 7.109052 36 H 1.084771 2.124515 4.474397 3.905404 4.936009 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477274 6.206925 7.349716 43 H 3.055407 4.069639 6.033448 6.079957 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647947 12.780754 11.405856 33 H 11.075544 12.195840 12.177295 11.026026 9.778399 34 H 6.957562 8.235218 8.702320 8.003035 6.681364 35 H 8.179937 9.038533 8.958986 7.997375 7.017608 36 H 6.266679 7.325064 7.300057 6.200679 4.911995 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629505 9.736902 9.744166 8.637510 7.372443 43 H 8.475207 9.679300 9.902804 8.966647 7.654558 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093418 5.613445 6.080085 0.000000 35 H 10.079085 8.068061 6.990105 4.187498 0.000000 36 H 8.614024 6.907118 4.888418 3.966269 5.163309 37 H 6.629583 9.734658 9.760880 5.038964 7.636598 38 H 4.579475 11.774137 11.296479 6.834186 8.512036 39 H 2.673054 14.055448 13.177914 9.004526 9.927006 40 H 2.673625 13.260584 11.199746 8.624852 8.188737 41 H 4.594424 10.786811 8.888492 6.298062 6.382629 42 H 11.046239 5.198020 2.576386 4.787132 6.238435 43 H 11.257249 4.795944 3.547659 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630409 2.244215 0.000000 39 H 8.328809 4.695335 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093078 4.788842 4.289260 4.949275 2.476240 42 H 2.497862 7.479701 8.880021 10.713762 8.884011 43 H 3.190411 6.906017 8.539493 10.563575 9.380958 41 42 43 41 H 0.000000 42 H 6.534170 0.000000 43 H 6.999214 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139292114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000016 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000067 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2271 1511. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000129 -0.000000433 2 9 0.000000814 0.000002057 -0.000000354 3 9 0.000001198 -0.000000331 0.000000621 4 8 -0.000000639 -0.000000035 -0.000000159 5 1 -0.000000463 -0.000000044 -0.000000197 6 7 0.000000766 -0.000000419 0.000000400 7 7 -0.000000004 -0.000000279 0.000000056 8 7 0.000000362 -0.000000708 0.000000377 9 7 -0.000000430 -0.000000100 -0.000000162 10 7 -0.000000502 -0.000000298 -0.000000082 11 6 0.000000218 -0.000000149 0.000000179 12 6 0.000000810 -0.000000599 0.000000551 13 6 0.000000207 -0.000000761 0.000000355 14 6 0.000000058 -0.000000444 0.000000099 15 6 0.000000727 0.000000425 0.000000192 16 6 0.000000319 0.000000753 -0.000000199 17 6 0.000000202 0.000001437 -0.000000330 18 6 0.000001338 0.000001266 0.000000087 19 6 0.000001647 0.000000630 0.000000386 20 6 0.000001370 0.000000492 0.000000265 21 6 0.000000145 -0.000000314 0.000000215 22 6 -0.000000334 -0.000000113 -0.000000125 23 6 -0.000001140 0.000000088 -0.000000447 24 6 -0.000000762 -0.000000104 -0.000000266 25 6 -0.000000682 -0.000000125 -0.000000207 26 6 -0.000001238 0.000000064 -0.000000448 27 6 -0.000001109 -0.000000013 -0.000000482 28 6 -0.000000575 -0.000000187 -0.000000164 29 6 -0.000000105 -0.000000391 0.000000066 30 6 -0.000000069 -0.000000249 0.000000118 31 6 -0.000000511 -0.000000270 -0.000000141 32 1 0.000000028 0.000000096 -0.000000029 33 1 0.000001255 -0.000000867 0.000000754 34 1 -0.000000172 0.000000862 -0.000000377 35 1 0.000001576 0.000001635 0.000000114 36 1 0.000000420 -0.000000632 0.000000346 37 1 -0.000001600 0.000000286 -0.000000724 38 1 -0.000001597 0.000000211 -0.000000678 39 1 -0.000001507 0.000000104 -0.000000611 40 1 0.000000327 -0.000000501 0.000000293 41 1 0.000000236 -0.000000409 0.000000237 42 1 0.000000635 -0.000001014 0.000000576 43 1 -0.000000228 -0.000001181 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000059 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= -5.50D-11 DEPred=-1.26D-11 R= 4.37D+00 Trust test= 4.37D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00228 0.00268 0.00400 0.00634 0.00914 Eigenvalues --- 0.01237 0.01422 0.01570 0.01673 0.01829 Eigenvalues --- 0.01889 0.01982 0.02006 0.02054 0.02121 Eigenvalues --- 0.02134 0.02149 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02270 0.02364 0.02450 Eigenvalues --- 0.02492 0.02559 0.02597 0.02649 0.02834 Eigenvalues --- 0.03253 0.03835 0.04715 0.05347 0.05682 Eigenvalues --- 0.05757 0.05954 0.06638 0.06823 0.07603 Eigenvalues --- 0.08081 0.08529 0.09239 0.10339 0.12499 Eigenvalues --- 0.13158 0.14724 0.15595 0.15827 0.15897 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16534 0.17518 0.19504 0.20488 0.21268 Eigenvalues --- 0.22020 0.22600 0.22885 0.22962 0.23980 Eigenvalues --- 0.24103 0.24314 0.24400 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26237 0.27481 0.28838 Eigenvalues --- 0.29322 0.29863 0.30969 0.31907 0.32600 Eigenvalues --- 0.33199 0.34315 0.34422 0.34976 0.35154 Eigenvalues --- 0.35291 0.35356 0.35391 0.35452 0.35475 Eigenvalues --- 0.35535 0.35638 0.35773 0.35815 0.36006 Eigenvalues --- 0.36060 0.36271 0.36970 0.41045 0.42708 Eigenvalues --- 0.42775 0.43799 0.45161 0.46110 0.46813 Eigenvalues --- 0.47040 0.47883 0.48459 0.49573 0.50283 Eigenvalues --- 0.51628 0.51793 0.51978 0.53087 0.53995 Eigenvalues --- 0.54763 0.56991 0.57541 0.59264 0.60839 Eigenvalues --- 0.65091 0.68276 1.33002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.56632038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33013 0.66987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 0.00000 2.77542 R23 2.79718 0.00000 -0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 0.00000 1.79667 A4 1.79587 0.00000 -0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 -0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 0.00000 -0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 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2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 0.00000 -0.00000 0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09576 A70 2.09071 0.00000 -0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 -0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 A77 3.14192 -0.00000 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0.00000 3.05222 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 -0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00001 0.00000 0.00001 1.21321 D58 -2.06715 0.00000 0.00001 -0.00000 0.00000 -2.06715 D59 -0.20897 0.00000 0.00000 -0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13447 0.00000 0.00000 -0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 -0.00000 0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 -0.00000 0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 -0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10105 0.00000 0.00002 0.00000 0.00003 -0.10102 D76 3.01425 0.00000 0.00002 0.00000 0.00002 3.01428 D77 1.23576 0.00000 0.00002 0.00000 0.00003 1.23578 D78 -1.93213 0.00000 0.00002 0.00000 0.00002 -1.93210 D79 -2.69643 0.00000 0.00002 0.00000 0.00003 -2.69640 D80 0.41888 0.00000 0.00002 0.00000 0.00002 0.41890 D81 0.00602 -0.00000 -0.00000 0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D83 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D85 -3.13148 -0.00000 -0.00004 0.00000 -0.00004 -3.13152 D86 0.01014 -0.00000 -0.00004 0.00000 -0.00004 0.01010 D87 0.01008 -0.00000 -0.00004 -0.00000 -0.00004 0.01004 D88 -3.13149 -0.00000 -0.00004 -0.00000 -0.00004 -3.13153 D89 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D94 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 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 0.000026 0.000004 NO Predicted change in Energy=-3.713000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714866 5.283714 7.309073 2 9 0 -1.130380 7.886322 3.768978 3 9 0 3.826263 9.716508 3.933253 4 8 0 3.137652 5.680847 4.877199 5 1 0 3.380820 5.430046 3.960006 6 7 0 5.335934 7.391612 0.973708 7 7 0 4.510244 5.992800 2.527534 8 7 0 5.002898 7.110387 3.114371 9 7 0 2.012588 7.549079 8.470225 10 7 0 -0.431863 9.366604 15.445763 11 6 0 4.730222 6.212087 1.245457 12 6 0 5.485288 7.930076 2.170480 13 6 0 4.930816 7.266217 4.557761 14 6 0 3.525332 6.992671 5.056349 15 6 0 2.377732 8.046680 4.914714 16 6 0 1.040005 7.523727 4.556937 17 6 0 0.084626 8.353362 4.103996 18 6 0 0.277547 9.784795 4.203556 19 6 0 1.553428 10.216490 4.185649 20 6 0 2.587026 9.398806 4.376368 21 6 0 3.030366 7.621049 6.288095 22 6 0 2.280765 6.932591 7.358757 23 6 0 1.075210 5.487414 8.887495 24 6 0 1.326195 6.745617 9.353970 25 6 0 0.940864 7.293134 10.667803 26 6 0 0.253380 6.519222 11.609350 27 6 0 -0.101844 7.047235 12.837604 28 6 0 0.228689 8.370376 13.146661 29 6 0 0.915469 9.153482 12.215182 30 6 0 1.265644 8.614956 10.988936 31 6 0 -0.136906 8.921827 14.418753 32 1 0 4.443804 5.496627 0.488035 33 1 0 5.924456 8.890469 2.396105 34 1 0 0.834948 6.468743 4.676358 35 1 0 -0.580567 10.403751 4.459154 36 1 0 3.635192 8.426704 6.690383 37 1 0 0.561192 4.674021 9.376911 38 1 0 -0.009920 5.491682 11.387323 39 1 0 -0.634220 6.439760 13.560129 40 1 0 1.171432 10.179006 12.455077 41 1 0 1.797479 9.215134 10.261727 42 1 0 5.269827 8.266249 4.808485 43 1 0 5.592502 6.534117 5.027327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234622 0.000000 3 F 5.958508 5.286291 0.000000 4 O 2.845355 4.930352 4.201402 0.000000 5 H 3.743403 5.140108 4.309627 0.981466 0.000000 6 N 7.595539 7.061975 4.055016 4.795457 4.072859 7 N 5.583910 6.078095 4.038549 2.739023 1.908996 8 N 5.634129 6.216726 2.974375 2.937736 2.483904 9 N 2.562965 5.665131 5.345211 4.203081 5.167634 10 N 9.353297 11.790949 12.279738 11.748225 12.726180 11 C 6.835327 6.596808 4.508032 4.001006 3.130695 12 C 6.901047 6.806186 3.008500 4.230455 3.725766 13 C 4.673582 6.143680 2.759343 2.414721 2.476151 14 C 3.357542 4.912391 2.961620 1.379591 1.914327 15 C 3.715686 3.693951 2.418643 2.485166 2.960477 16 C 3.612111 2.337290 3.600070 2.810498 3.196755 17 C 4.727889 1.344100 3.985870 4.130514 4.408106 18 C 5.654189 2.403189 3.559650 5.047413 5.352892 19 C 5.840729 3.578564 2.340826 4.853871 5.128384 20 C 5.127904 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871153 3.251104 2.401358 3.216102 22 C 1.743991 5.043018 4.676840 2.908478 3.875471 23 C 1.715246 6.067833 7.070929 4.513707 5.440522 24 C 2.543586 6.207101 6.667886 4.945360 5.920056 25 C 3.989726 7.227427 7.717022 6.399722 7.376925 26 C 4.706889 8.078068 9.050447 7.371821 8.335446 27 C 6.080715 9.165257 10.091705 8.702264 9.672435 28 C 6.768577 9.488009 9.982059 9.169494 10.147714 29 C 6.299528 8.782344 8.796595 8.416846 9.385621 30 C 4.984011 7.641965 7.586359 7.033259 8.001468 31 C 8.198321 10.746021 11.237612 10.595656 11.573777 32 H 7.349761 6.895415 5.482543 4.583092 3.631659 33 H 7.407197 7.256983 2.729025 4.921765 4.570601 34 H 3.018234 2.587544 4.477515 2.442040 2.841393 35 H 6.293316 2.667599 4.490994 6.025424 6.378046 36 H 3.734811 5.615808 3.049897 3.327899 4.061973 37 H 2.445127 6.680510 8.106835 5.281974 6.153433 38 H 4.432862 8.064050 9.387684 7.233582 8.164923 39 H 6.777193 9.909861 11.104492 9.497170 10.454781 40 H 7.123241 9.273783 8.937758 9.029047 9.979993 41 H 4.917424 7.245267 6.664603 6.578783 7.519678 42 H 5.271262 6.495196 2.225570 3.351895 3.511739 43 H 4.669682 6.972019 3.800554 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149762 0.000000 10 N 15.703772 14.236840 13.663469 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203582 14.605116 13 C 3.609055 2.433165 1.453565 4.889115 12.317409 14 C 4.483903 2.892178 2.443018 3.775253 11.368152 15 C 4.971077 3.803243 3.318038 3.608683 10.979026 16 C 5.595712 4.301717 4.237496 4.032417 11.141325 17 C 6.188691 5.257716 5.168534 4.840234 11.398645 18 C 6.461155 5.924863 5.537845 5.119889 11.272328 19 C 5.709978 5.415871 4.763860 5.067890 11.465333 20 C 4.812839 4.326411 3.558923 4.528922 11.473719 21 C 5.797499 4.356955 3.771496 2.408888 9.944691 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187370 7.245962 7.168663 2.302879 7.767256 24 C 9.312578 7.570015 7.251469 1.377567 6.860779 25 C 10.644332 8.983057 8.578336 2.458343 5.386331 26 C 11.819911 10.043773 9.750491 3.742930 4.826511 27 C 13.055269 11.343753 10.981969 4.878183 3.505835 28 C 13.237171 11.694034 11.181569 5.072068 2.591268 29 C 12.207188 10.805686 10.183618 4.219299 3.506762 30 C 10.879735 9.433899 8.845314 2.835124 4.828024 31 C 14.596669 13.098713 12.549420 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129288 7.348263 14.523191 34 H 5.900863 4.283896 4.497034 4.116721 11.224192 35 H 7.498420 7.007424 6.620406 5.564378 11.036457 36 H 6.053454 4.900909 4.048601 2.563378 9.699538 37 H 10.039785 8.015494 8.055063 3.345832 7.735468 38 H 11.858805 9.958858 9.807665 4.102789 5.627077 39 H 13.963050 12.181274 11.888680 5.843227 3.487547 40 H 12.527349 11.279543 10.552030 4.848000 3.489235 41 H 10.105108 8.806831 8.111065 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953007 12.119065 43 H 4.151259 2.777278 2.083056 5.069465 12.363647 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147448 2.693470 1.564602 0.000000 16 C 5.128743 5.061703 3.899324 2.590035 1.480202 17 C 5.859852 5.751939 4.987318 3.820590 2.451459 18 C 6.429690 5.890157 5.302982 4.367072 2.817369 19 C 5.896778 4.974748 4.499926 3.878084 2.432918 20 C 4.954904 3.927217 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579008 22 C 6.625059 6.179171 3.870356 2.617946 2.687739 23 C 8.502059 8.398432 6.064358 4.790259 4.901978 24 C 8.810224 8.384719 6.022287 4.833921 4.743995 25 C 10.213153 9.657224 7.297470 6.185319 5.977495 26 C 11.293659 10.883732 8.494782 7.339731 7.187778 27 C 12.586668 12.074062 9.691823 8.585297 8.361780 28 C 12.905839 12.177940 9.853851 8.844155 8.513995 29 C 11.980777 11.102973 8.849909 7.920189 7.527288 30 C 10.616613 9.799981 7.524135 6.552373 6.201278 31 C 14.302704 13.513431 11.209907 10.236613 9.869956 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197126 5.480929 4.174466 2.767139 2.219658 35 H 7.490152 6.939142 6.342649 5.371267 3.809836 36 H 5.979201 4.909075 2.751990 2.176830 2.208760 37 H 9.266445 9.315646 7.002664 5.729705 5.880973 38 H 11.218083 11.004239 8.614103 7.404878 7.356872 39 H 13.434293 13.015127 10.615804 9.482714 9.295012 40 H 12.411971 11.377169 9.218726 8.392542 7.928369 41 H 9.945472 8.984408 6.793476 5.917836 5.503865 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074937 3.652114 2.647955 22 C 3.120757 4.175534 4.701409 4.624027 3.882094 23 C 4.785555 5.663636 6.406484 6.685821 6.159126 24 C 4.868150 5.629260 6.071493 6.229779 5.779760 25 C 6.116018 6.703789 6.959515 7.137196 6.835631 26 C 7.166892 7.728058 8.093846 8.394716 8.127357 27 C 8.372592 8.832703 9.065592 9.361647 9.184357 28 C 8.669395 9.043828 9.054396 9.244610 9.139883 29 C 7.830730 8.192791 8.061740 8.124678 8.018809 30 C 6.527810 6.990395 6.956022 6.995173 6.788706 31 C 10.029716 10.332784 10.259957 10.452263 10.416180 32 H 5.678992 6.343385 7.039260 6.656104 5.813240 33 H 5.513169 6.108108 5.996189 4.905781 3.913858 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478786 4.393323 4.393461 3.716285 2.719981 37 H 5.619808 6.447348 7.277642 7.658505 7.171682 38 H 7.203174 7.825918 8.373766 8.753969 8.435830 39 H 9.221468 9.674557 9.978278 10.340715 10.172209 40 H 8.333570 8.617115 8.309153 8.278331 8.238820 41 H 5.998271 6.449354 6.271853 6.162873 5.940923 42 H 4.301861 5.233565 5.253074 4.242993 2.943948 43 H 4.682502 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118594 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344899 9.049775 9.480731 10.914472 33 H 5.013458 6.460471 8.788293 8.611403 9.788189 34 H 2.957256 3.082338 4.330636 4.711479 6.048822 35 H 4.911954 5.351997 6.820716 6.401321 7.109009 36 H 1.084771 2.124516 4.474397 3.905408 4.936016 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149340 6.477272 6.206930 7.349726 43 H 3.055405 4.069638 6.033441 6.079963 7.350429 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928495 13.250628 13.647946 12.780756 11.405858 33 H 11.075549 12.195847 12.177303 11.026033 9.778403 34 H 6.957524 8.235179 8.702286 8.003011 6.681345 35 H 8.179874 9.038462 8.958923 7.997329 7.017573 36 H 6.266688 7.325073 7.300066 6.200686 4.912001 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629519 9.736919 9.744182 8.637522 7.372452 43 H 8.475227 9.679323 9.902824 8.966659 7.654566 31 32 33 34 35 31 C 0.000000 32 H 15.059209 0.000000 33 H 13.464217 4.165480 0.000000 34 H 10.093383 5.613457 6.080082 0.000000 35 H 10.079015 8.068082 6.990101 4.187498 0.000000 36 H 8.614033 6.907121 4.888418 3.966267 5.163306 37 H 6.629583 9.734653 9.760875 5.038965 7.636606 38 H 4.579474 11.774131 11.296484 6.834142 8.511967 39 H 2.673054 14.055442 13.177922 9.004481 9.926926 40 H 2.673625 13.260587 11.199753 8.624833 8.188699 41 H 4.594424 10.786815 8.888496 6.298054 6.382615 42 H 11.046256 5.198020 2.576386 4.787133 6.238434 43 H 11.257271 4.795943 3.547663 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328820 4.695333 2.451466 0.000000 40 H 6.509407 6.336589 4.950424 4.296916 0.000000 41 H 4.093081 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880037 10.713781 8.884022 43 H 3.190408 6.906006 8.539517 10.563602 9.380967 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999214 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196610 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0143256763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000040 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2278 1531. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2833 2683. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 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 -0.000001155 0.000000215 -0.000000470 2 9 0.000000439 0.000001915 -0.000000521 3 9 0.000001444 -0.000000139 0.000000662 4 8 -0.000000426 -0.000000078 -0.000000209 5 1 -0.000000528 -0.000000030 -0.000000137 6 7 0.000000844 -0.000000417 0.000000563 7 7 -0.000000183 -0.000000416 0.000000025 8 7 0.000000388 -0.000000481 0.000000376 9 7 -0.000000051 -0.000000248 -0.000000046 10 7 -0.000000433 -0.000000320 -0.000000061 11 6 0.000000290 -0.000000099 0.000000107 12 6 0.000000877 -0.000000663 0.000000340 13 6 0.000000131 -0.000000820 0.000000445 14 6 -0.000000127 -0.000000252 0.000000136 15 6 0.000000287 0.000000289 0.000000046 16 6 0.000000380 0.000000974 -0.000000112 17 6 0.000001110 0.000001244 -0.000000082 18 6 0.000001355 0.000001328 0.000000093 19 6 0.000001615 0.000000806 0.000000343 20 6 0.000000995 -0.000000028 0.000000376 21 6 0.000000131 -0.000000285 0.000000142 22 6 -0.000000362 -0.000000132 -0.000000164 23 6 -0.000001261 0.000000143 -0.000000591 24 6 -0.000000762 -0.000000041 -0.000000171 25 6 -0.000000669 -0.000000066 -0.000000234 26 6 -0.000001138 0.000000026 -0.000000477 27 6 -0.000001036 0.000000053 -0.000000323 28 6 -0.000000577 -0.000000216 -0.000000093 29 6 -0.000000170 -0.000000332 0.000000132 30 6 -0.000000211 -0.000000327 -0.000000005 31 6 -0.000000525 -0.000000283 -0.000000210 32 1 0.000000036 0.000000087 0.000000014 33 1 0.000001224 -0.000000915 0.000000807 34 1 -0.000000153 0.000001066 -0.000000407 35 1 0.000001576 0.000001637 0.000000019 36 1 0.000000383 -0.000000639 0.000000350 37 1 -0.000001686 0.000000278 -0.000000720 38 1 -0.000001535 0.000000168 -0.000000664 39 1 -0.000001411 0.000000082 -0.000000592 40 1 0.000000276 -0.000000504 0.000000264 41 1 0.000000158 -0.000000376 0.000000169 42 1 0.000000603 -0.000000992 0.000000559 43 1 -0.000000143 -0.000001214 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000099 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 125 222 DE= 4.18D-11 DEPred=-3.71D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00358 0.00398 0.00674 0.00914 Eigenvalues --- 0.01237 0.01427 0.01569 0.01679 0.01829 Eigenvalues --- 0.01888 0.01986 0.02002 0.02056 0.02121 Eigenvalues --- 0.02135 0.02148 0.02175 0.02185 0.02213 Eigenvalues --- 0.02229 0.02238 0.02270 0.02365 0.02450 Eigenvalues --- 0.02490 0.02559 0.02598 0.02645 0.02843 Eigenvalues --- 0.03335 0.03834 0.04614 0.05372 0.05683 Eigenvalues --- 0.05754 0.05953 0.06638 0.06821 0.07602 Eigenvalues --- 0.08081 0.08525 0.09237 0.10344 0.12490 Eigenvalues --- 0.13144 0.14653 0.15592 0.15827 0.15896 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16095 Eigenvalues --- 0.16526 0.17518 0.19512 0.20488 0.21273 Eigenvalues --- 0.22019 0.22577 0.22884 0.22977 0.23981 Eigenvalues --- 0.24105 0.24313 0.24398 0.24715 0.24997 Eigenvalues --- 0.25418 0.25855 0.26235 0.27434 0.28783 Eigenvalues --- 0.29299 0.29861 0.30920 0.31909 0.32550 Eigenvalues --- 0.33199 0.34311 0.34421 0.34975 0.35148 Eigenvalues --- 0.35288 0.35343 0.35390 0.35448 0.35474 Eigenvalues --- 0.35533 0.35638 0.35770 0.35812 0.36003 Eigenvalues --- 0.36034 0.36257 0.36966 0.41017 0.42705 Eigenvalues --- 0.42774 0.43786 0.45126 0.46107 0.46779 Eigenvalues --- 0.47014 0.47888 0.48455 0.49573 0.50128 Eigenvalues --- 0.51625 0.51760 0.51865 0.53066 0.53986 Eigenvalues --- 0.54723 0.56855 0.57495 0.59211 0.60839 Eigenvalues --- 0.65059 0.68276 1.32993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.53200824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41394 0.58606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 -0.00000 2.53218 R12 2.74684 0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 0.00000 -0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 -0.00000 2.86517 R19 2.05090 0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 -0.00000 0.00000 2.98389 R26 2.53970 -0.00000 -0.00000 0.00000 -0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 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3.05222 D55 -2.50199 -0.00000 -0.00000 -0.00000 -0.00000 -2.50199 D56 0.50084 0.00000 -0.00000 -0.00000 -0.00000 0.50084 D57 1.21321 -0.00000 -0.00000 -0.00000 -0.00001 1.21320 D58 -2.06715 -0.00000 -0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20896 -0.00000 -0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 -0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 -0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 -0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 -0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 -0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 -0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 -0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 -0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 -0.00000 0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 -0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 -0.00000 -0.00002 0.00001 -0.00001 -0.10103 D76 3.01428 -0.00000 -0.00001 0.00000 -0.00001 3.01427 D77 1.23578 0.00000 -0.00002 0.00001 -0.00001 1.23577 D78 -1.93210 -0.00000 -0.00001 0.00000 -0.00001 -1.93211 D79 -2.69640 0.00000 -0.00002 0.00001 -0.00001 -2.69641 D80 0.41890 -0.00000 -0.00001 0.00000 -0.00001 0.41889 D81 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13152 0.00000 0.00002 0.00001 0.00003 -3.13149 D86 0.01010 0.00000 0.00002 0.00000 0.00003 0.01013 D87 0.01004 0.00000 0.00002 0.00000 0.00003 0.01006 D88 -3.13153 0.00000 0.00002 0.00000 0.00003 -3.13151 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.574368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714838 5.283722 7.309065 2 9 0 -1.130376 7.886327 3.768948 3 9 0 3.826268 9.716508 3.933260 4 8 0 3.137644 5.680848 4.877200 5 1 0 3.380815 5.430047 3.960007 6 7 0 5.335950 7.391609 0.973718 7 7 0 4.510244 5.992800 2.527540 8 7 0 5.002900 7.110385 3.114379 9 7 0 2.012580 7.549080 8.470225 10 7 0 -0.431834 9.366595 15.445779 11 6 0 4.730231 6.212086 1.245464 12 6 0 5.485299 7.930072 2.170492 13 6 0 4.930813 7.266215 4.557769 14 6 0 3.525325 6.992671 5.056350 15 6 0 2.377728 8.046682 4.914710 16 6 0 1.040002 7.523731 4.556925 17 6 0 0.084628 8.353366 4.103975 18 6 0 0.277550 9.784799 4.203533 19 6 0 1.553431 10.216492 4.185635 20 6 0 2.587027 9.398807 4.376364 21 6 0 3.030355 7.621051 6.288094 22 6 0 2.280749 6.932594 7.358754 23 6 0 1.075187 5.487421 8.887489 24 6 0 1.326183 6.745619 9.353968 25 6 0 0.940860 7.293134 10.667805 26 6 0 0.253403 6.519213 11.609364 27 6 0 -0.101813 7.047224 12.837621 28 6 0 0.228702 8.370371 13.146670 29 6 0 0.915455 9.153487 12.215179 30 6 0 1.265623 8.614963 10.988930 31 6 0 -0.136885 8.921820 14.418765 32 1 0 4.443814 5.496628 0.488040 33 1 0 5.924470 8.890463 2.396119 34 1 0 0.834943 6.468747 4.676346 35 1 0 -0.580566 10.403756 4.459122 36 1 0 3.635180 8.426705 6.690384 37 1 0 0.561162 4.674030 9.376902 38 1 0 -0.009881 5.491668 11.387345 39 1 0 -0.634168 6.439741 13.560156 40 1 0 1.171404 10.179016 12.455067 41 1 0 1.797438 9.215147 10.261712 42 1 0 5.269824 8.266246 4.808495 43 1 0 5.592495 6.534113 5.027338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958505 5.286292 0.000000 4 O 2.845356 4.930350 4.201402 0.000000 5 H 3.743404 5.140103 4.309628 0.981466 0.000000 6 N 7.595542 7.061970 4.055019 4.795458 4.072861 7 N 5.583912 6.078087 4.038548 2.739023 1.908996 8 N 5.634131 6.216721 2.974375 2.937736 2.483905 9 N 2.562965 5.665148 5.345209 4.203081 5.167633 10 N 9.353297 11.790993 12.279738 11.748224 12.726180 11 C 6.835329 6.596800 4.508034 4.001007 3.130696 12 C 6.901049 6.806184 3.008503 4.230457 3.725768 13 C 4.673585 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418642 2.485166 2.960477 16 C 3.612107 2.337290 3.600070 2.810497 3.196753 17 C 4.727886 1.344100 3.985871 4.130513 4.408103 18 C 5.654186 2.403188 3.559650 5.047413 5.352889 19 C 5.840727 3.578564 2.340826 4.853871 5.128382 20 C 5.127901 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871155 3.251102 2.401358 3.216102 22 C 1.743991 5.043024 4.676838 2.908478 3.875470 23 C 1.715246 6.067843 7.070927 4.513708 5.440523 24 C 2.543586 6.207121 6.667885 4.945360 5.920056 25 C 3.989726 7.227456 7.717021 6.399721 7.376925 26 C 4.706889 8.078116 9.050449 7.371820 8.335445 27 C 6.080715 9.165308 10.091707 8.702263 9.672435 28 C 6.768577 9.488048 9.982058 9.169494 10.147714 29 C 6.299528 8.782365 8.796591 8.416845 9.385620 30 C 4.984011 7.641980 7.586355 7.033259 8.001468 31 C 8.198321 10.746063 11.237612 10.595655 11.573777 32 H 7.349763 6.895405 5.482544 4.583093 3.631660 33 H 7.407200 7.256983 2.729030 4.921767 4.570602 34 H 3.018230 2.587543 4.477516 2.442040 2.841391 35 H 6.293314 2.667598 4.490993 6.025424 6.378043 36 H 3.734812 5.615810 3.049892 3.327898 4.061972 37 H 2.445127 6.680517 8.106833 5.281975 6.153434 38 H 4.432862 8.064110 9.387688 7.233581 8.164922 39 H 6.777194 9.909923 11.104496 9.497169 10.454780 40 H 7.123241 9.273795 8.937752 9.029047 9.979992 41 H 4.917424 7.245263 6.664595 6.578784 7.519678 42 H 5.271264 6.495195 2.225568 3.351894 3.511740 43 H 4.669687 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236837 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889111 12.317400 14 C 4.483904 2.892177 2.443018 3.775252 11.368151 15 C 4.971078 3.803241 3.318038 3.608688 10.979035 16 C 5.595712 4.301713 4.237494 4.032427 11.141346 17 C 6.188688 5.257708 5.168530 4.840249 11.398679 18 C 6.461151 5.924855 5.537841 5.119905 11.272365 19 C 5.709976 5.415866 4.763857 5.067901 11.465359 20 C 4.812839 4.326407 3.558922 4.528927 11.473731 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245963 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578333 2.458343 5.386331 26 C 11.819912 10.043771 9.750486 3.742930 4.826511 27 C 13.055269 11.343750 10.981964 4.878183 3.505835 28 C 13.237171 11.694032 11.181565 5.072068 2.591268 29 C 12.207188 10.805684 10.183616 4.219299 3.506762 30 C 10.879734 9.433898 8.845312 2.835124 4.828024 31 C 14.596669 13.098710 12.549415 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201313 33 H 2.148521 3.227035 2.129288 7.348262 14.523186 34 H 5.900863 4.283892 4.497033 4.116730 11.224212 35 H 7.498415 7.007417 6.620402 5.564398 11.036505 36 H 6.053454 4.900908 4.048600 2.563375 9.699533 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858807 9.958856 9.807659 4.102789 5.627077 39 H 13.963050 12.181271 11.888673 5.843227 3.487547 40 H 12.527348 11.279541 10.552029 4.848000 3.489235 41 H 10.105107 8.806831 8.111065 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119054 43 H 4.151258 2.777279 2.083056 5.069460 12.363632 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728994 4.147449 2.693470 1.564603 0.000000 16 C 5.128740 5.061704 3.899323 2.590035 1.480202 17 C 5.859846 5.751937 4.987317 3.820590 2.451459 18 C 6.429683 5.890155 5.302980 4.367072 2.817369 19 C 5.896773 4.974747 4.499925 3.878084 2.432918 20 C 4.954901 3.927217 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398434 6.064357 4.790259 4.901980 24 C 8.810224 8.384719 6.022284 4.833920 4.743999 25 C 10.213154 9.657223 7.297464 6.185318 5.977501 26 C 11.293660 10.883730 8.494773 7.339729 7.187789 27 C 12.586669 12.074059 9.691813 8.585295 8.361792 28 C 12.905839 12.177938 9.853843 8.844154 8.514003 29 C 11.980777 11.102971 8.849905 7.920188 7.527291 30 C 10.616612 9.799980 7.524133 6.552373 6.201279 31 C 14.302704 13.513427 11.209899 10.236611 9.869965 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079875 2.880671 4.053929 4.431100 34 H 5.197124 5.480930 4.174465 2.767139 2.219658 35 H 7.490144 6.939140 6.342648 5.371268 3.809837 36 H 5.979200 4.909075 2.751990 2.176830 2.208760 37 H 9.266448 9.315648 7.002665 5.729706 5.880974 38 H 11.218084 11.004236 8.614092 7.404876 7.356886 39 H 13.434294 13.015123 10.615792 9.482712 9.295026 40 H 12.411969 11.377167 9.218725 8.392541 7.928370 41 H 9.945471 8.984408 6.793478 5.917836 5.503860 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120760 4.175539 4.701414 4.624031 3.882095 23 C 4.785560 5.663643 6.406491 6.685826 6.159127 24 C 4.868160 5.629275 6.071510 6.229789 5.779765 25 C 6.116033 6.703812 6.959539 7.137212 6.835638 26 C 7.166917 7.728096 8.093884 8.394743 8.127371 27 C 8.372618 8.832743 9.065634 9.361675 9.184372 28 C 8.669413 9.043859 9.054429 9.244632 9.139893 29 C 7.830739 8.192808 8.061759 8.124690 8.018813 30 C 6.527816 6.990407 6.956034 6.995181 6.788708 31 C 10.029736 10.332817 10.259993 10.452287 10.416191 32 H 5.678988 6.343377 7.039251 6.656098 5.813236 33 H 5.513172 6.108109 5.996190 4.905783 3.913861 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393464 3.716287 2.719981 37 H 5.619810 6.447353 7.277647 7.658508 7.171683 38 H 7.203206 7.825965 8.373813 8.754001 8.435847 39 H 9.221499 9.674605 9.978328 10.340749 10.172227 40 H 8.333574 8.617124 8.309163 8.278337 8.238820 41 H 5.998266 6.449350 6.271850 6.162868 5.940918 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914473 33 H 5.013460 6.460471 8.788294 8.611403 9.788187 34 H 2.957257 3.082340 4.330640 4.711489 6.048836 35 H 4.911958 5.352005 6.820726 6.401342 7.109040 36 H 1.084771 2.124516 4.474397 3.905406 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206926 7.349720 43 H 3.055405 4.069637 6.033440 6.079957 7.350421 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647948 12.780756 11.405858 33 H 11.075545 12.195843 12.177299 11.026031 9.778402 34 H 6.957548 8.235203 8.702304 8.003019 6.681350 35 H 8.179923 9.038515 8.958965 7.997354 7.017591 36 H 6.266682 7.325068 7.300061 6.200684 4.912000 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629509 9.736907 9.744173 8.637516 7.372449 43 H 8.475210 9.679305 9.902811 8.966654 7.654563 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093401 5.613454 6.080084 0.000000 35 H 10.079061 8.068072 6.990102 4.187498 0.000000 36 H 8.614028 6.907120 4.888418 3.966267 5.163311 37 H 6.629583 9.734656 9.760876 5.038968 7.636614 38 H 4.579474 11.774135 11.296480 6.834173 8.512025 39 H 2.673054 14.055446 13.177917 9.004511 9.926989 40 H 2.673625 13.260586 11.199752 8.624836 8.188715 41 H 4.594424 10.786814 8.888496 6.298049 6.382613 42 H 11.046246 5.198020 2.576386 4.787132 6.238435 43 H 11.257257 4.795943 3.547661 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630411 2.244215 0.000000 39 H 8.328813 4.695334 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093082 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880024 10.713767 8.884019 43 H 3.190408 6.906007 8.539496 10.563580 9.380966 41 42 43 41 H 0.000000 42 H 6.534176 0.000000 43 H 6.999219 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196604 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139009767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000030 0.000020 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2248 200. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001060 0.000000066 -0.000000435 2 9 0.000000660 0.000001997 -0.000000397 3 9 0.000001424 -0.000000221 0.000000563 4 8 -0.000000554 -0.000000102 -0.000000180 5 1 -0.000000512 -0.000000026 -0.000000181 6 7 0.000000761 -0.000000324 0.000000403 7 7 0.000000001 -0.000000278 0.000000095 8 7 0.000000355 -0.000000624 0.000000264 9 7 -0.000000318 -0.000000181 0.000000072 10 7 -0.000000506 -0.000000289 -0.000000088 11 6 0.000000199 -0.000000217 0.000000182 12 6 0.000000846 -0.000000641 0.000000630 13 6 0.000000235 -0.000000834 0.000000325 14 6 0.000000064 -0.000000248 0.000000043 15 6 0.000000505 0.000000112 0.000000120 16 6 0.000000285 0.000000896 -0.000000210 17 6 0.000000679 0.000001403 -0.000000205 18 6 0.000001435 0.000001329 0.000000135 19 6 0.000001446 0.000000664 0.000000373 20 6 0.000001146 0.000000365 0.000000333 21 6 0.000000077 -0.000000275 0.000000115 22 6 -0.000000366 -0.000000148 -0.000000052 23 6 -0.000001177 0.000000179 -0.000000486 24 6 -0.000000729 -0.000000030 -0.000000323 25 6 -0.000000667 -0.000000112 -0.000000241 26 6 -0.000001183 0.000000063 -0.000000512 27 6 -0.000001179 -0.000000038 -0.000000458 28 6 -0.000000586 -0.000000195 -0.000000167 29 6 -0.000000028 -0.000000339 0.000000070 30 6 -0.000000097 -0.000000347 0.000000039 31 6 -0.000000521 -0.000000252 -0.000000054 32 1 0.000000025 0.000000077 -0.000000029 33 1 0.000001226 -0.000000891 0.000000766 34 1 -0.000000156 0.000000934 -0.000000378 35 1 0.000001615 0.000001596 0.000000082 36 1 0.000000424 -0.000000577 0.000000365 37 1 -0.000001630 0.000000291 -0.000000737 38 1 -0.000001631 0.000000217 -0.000000695 39 1 -0.000001544 0.000000121 -0.000000625 40 1 0.000000360 -0.000000506 0.000000314 41 1 0.000000265 -0.000000426 0.000000248 42 1 0.000000609 -0.000001002 0.000000575 43 1 -0.000000194 -0.000001184 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000076 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= -3.55D-11 DEPred=-4.57D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00358 0.00398 0.00674 0.00914 Eigenvalues --- 0.01237 0.01427 0.01569 0.01679 0.01829 Eigenvalues --- 0.01888 0.01986 0.02002 0.02056 0.02121 Eigenvalues --- 0.02135 0.02148 0.02175 0.02185 0.02213 Eigenvalues --- 0.02229 0.02238 0.02270 0.02365 0.02450 Eigenvalues --- 0.02490 0.02559 0.02598 0.02645 0.02843 Eigenvalues --- 0.03335 0.03834 0.04614 0.05372 0.05683 Eigenvalues --- 0.05754 0.05953 0.06638 0.06821 0.07602 Eigenvalues --- 0.08081 0.08525 0.09237 0.10344 0.12490 Eigenvalues --- 0.13144 0.14653 0.15592 0.15827 0.15896 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16095 Eigenvalues --- 0.16526 0.17518 0.19512 0.20488 0.21273 Eigenvalues --- 0.22019 0.22577 0.22884 0.22977 0.23981 Eigenvalues --- 0.24105 0.24313 0.24398 0.24715 0.24997 Eigenvalues --- 0.25418 0.25855 0.26235 0.27434 0.28783 Eigenvalues --- 0.29299 0.29861 0.30920 0.31909 0.32550 Eigenvalues --- 0.33199 0.34311 0.34421 0.34975 0.35148 Eigenvalues --- 0.35288 0.35343 0.35390 0.35448 0.35474 Eigenvalues --- 0.35533 0.35638 0.35770 0.35812 0.36003 Eigenvalues --- 0.36034 0.36257 0.36966 0.41017 0.42705 Eigenvalues --- 0.42774 0.43786 0.45126 0.46107 0.46779 Eigenvalues --- 0.47014 0.47888 0.48455 0.49573 0.50128 Eigenvalues --- 0.51625 0.51760 0.51865 0.53066 0.53986 Eigenvalues --- 0.54723 0.56855 0.57495 0.59211 0.60839 Eigenvalues --- 0.65059 0.68276 1.32993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.58365383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.47635617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53970 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00001 0.00001 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 -0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 0.00000 0.00000 -0.00000 -0.00000 -3.02865 D22 1.18403 -0.00000 0.00000 -0.00000 -0.00000 1.18403 D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24967 D24 0.09447 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 -0.00000 0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00001 -0.00001 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14021 D30 1.14688 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66592 0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 -0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85158 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00001 -0.00001 2.30847 D52 -0.81889 -0.00000 0.00000 -0.00001 -0.00001 -0.81889 D53 0.04939 0.00000 0.00000 0.00001 0.00001 0.04940 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50199 -0.00000 0.00000 0.00001 0.00001 -2.50199 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50085 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 0.00001 0.00001 -0.10102 D76 3.01427 0.00000 0.00000 0.00001 0.00001 3.01428 D77 1.23577 -0.00000 0.00000 0.00001 0.00001 1.23578 D78 -1.93211 0.00000 0.00000 0.00001 0.00001 -1.93210 D79 -2.69641 -0.00000 0.00000 0.00001 0.00001 -2.69640 D80 0.41889 -0.00000 0.00000 0.00001 0.00001 0.41890 D81 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13149 -0.00000 0.00000 -0.00006 -0.00006 -3.13154 D86 0.01013 -0.00000 0.00000 -0.00005 -0.00005 0.01007 D87 0.01006 -0.00000 0.00000 -0.00005 -0.00005 0.01001 D88 -3.13151 -0.00000 0.00000 -0.00005 -0.00005 -3.13156 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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 0.000037 0.000004 NO Predicted change in Energy=-4.203587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714879 5.283710 7.309077 2 9 0 -1.130384 7.886311 3.769001 3 9 0 3.826254 9.716509 3.933247 4 8 0 3.137662 5.680845 4.877199 5 1 0 3.380829 5.430045 3.960006 6 7 0 5.335924 7.391618 0.973701 7 7 0 4.510247 5.992802 2.527530 8 7 0 5.002898 7.110391 3.114365 9 7 0 2.012598 7.549076 8.470227 10 7 0 -0.431882 9.366615 15.445751 11 6 0 4.730220 6.212090 1.245452 12 6 0 5.485280 7.930083 2.170473 13 6 0 4.930820 7.266221 4.557755 14 6 0 3.525338 6.992671 5.056347 15 6 0 2.377734 8.046675 4.914716 16 6 0 1.040007 7.523719 4.556944 17 6 0 0.084623 8.353354 4.104013 18 6 0 0.277540 9.784786 4.203578 19 6 0 1.553419 10.216484 4.185662 20 6 0 2.587022 9.398802 4.376371 21 6 0 3.030373 7.621047 6.288095 22 6 0 2.280776 6.932587 7.358759 23 6 0 1.075221 5.487411 8.887498 24 6 0 1.326204 6.745614 9.353971 25 6 0 0.940868 7.293134 10.667802 26 6 0 0.253355 6.519232 11.609336 27 6 0 -0.101874 7.047248 12.837588 28 6 0 0.228683 8.370381 13.146654 29 6 0 0.915491 9.153477 12.215188 30 6 0 1.265671 8.614948 10.988944 31 6 0 -0.136919 8.921835 14.418743 32 1 0 4.443801 5.496629 0.488032 33 1 0 5.924443 8.890478 2.396096 34 1 0 0.834954 6.468734 4.676363 35 1 0 -0.580574 10.403739 4.459185 36 1 0 3.635198 8.426704 6.690381 37 1 0 0.561205 4.674017 9.376915 38 1 0 -0.009966 5.491700 11.387301 39 1 0 -0.634274 6.439781 13.560103 40 1 0 1.171471 10.178995 12.455090 41 1 0 1.797528 9.215118 10.261744 42 1 0 5.269828 8.266255 4.808478 43 1 0 5.592510 6.534124 5.027320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234615 0.000000 3 F 5.958510 5.286290 0.000000 4 O 2.845356 4.930355 4.201403 0.000000 5 H 3.743405 5.140114 4.309628 0.981466 0.000000 6 N 7.595540 7.061980 4.055012 4.795456 4.072859 7 N 5.583912 6.078104 4.038549 2.739024 1.908996 8 N 5.634131 6.216732 2.974375 2.937736 2.483904 9 N 2.562965 5.665120 5.345213 4.203082 5.167634 10 N 9.353297 11.790915 12.279735 11.748226 12.726181 11 C 6.835328 6.596817 4.508031 4.001006 3.130695 12 C 6.901048 6.806190 3.008497 4.230455 3.725766 13 C 4.673585 6.143683 2.759345 2.414721 2.476150 14 C 3.357544 4.912393 2.961621 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612108 2.337290 3.600069 2.810499 3.196757 17 C 4.727883 1.344100 3.985869 4.130516 4.408111 18 C 5.654180 2.403189 3.559650 5.047415 5.352897 19 C 5.840723 3.578563 2.340826 4.853871 5.128387 20 C 5.127902 4.059019 1.353881 3.791733 4.068726 21 C 2.869856 4.871150 3.251107 2.401358 3.216102 22 C 1.743991 5.043012 4.676843 2.908479 3.875471 23 C 1.715246 6.067819 7.070930 4.513709 5.440524 24 C 2.543585 6.207085 6.667887 4.945361 5.920057 25 C 3.989726 7.227406 7.717022 6.399723 7.376926 26 C 4.706889 8.078025 9.050444 7.371824 8.335447 27 C 6.080715 9.165213 10.091701 8.702266 9.672437 28 C 6.768577 9.487980 9.982057 9.169495 10.147715 29 C 6.299527 8.782334 8.796596 8.416845 9.385621 30 C 4.984011 7.641961 7.586362 7.033259 8.001468 31 C 8.198321 10.745989 11.237610 10.595657 11.573778 32 H 7.349762 6.895425 5.482541 4.583092 3.631659 33 H 7.407198 7.256983 2.729021 4.921765 4.570600 34 H 3.018234 2.587544 4.477514 2.442041 2.841394 35 H 6.293304 2.667599 4.490994 6.025424 6.378050 36 H 3.734811 5.615804 3.049900 3.327898 4.061972 37 H 2.445127 6.680494 8.106836 5.281976 6.153435 38 H 4.432862 8.063993 9.387679 7.233585 8.164925 39 H 6.777193 9.909806 11.104486 9.497173 10.454783 40 H 7.123240 9.273784 8.937761 9.029046 9.979992 41 H 4.917423 7.245282 6.664609 6.578782 7.519677 42 H 5.271264 6.495197 2.225572 3.351895 3.511739 43 H 4.669686 6.972021 3.800556 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631431 6.149763 0.000000 10 N 15.703770 14.236842 13.663471 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605117 13 C 3.609055 2.433165 1.453566 4.889116 12.317413 14 C 4.483902 2.892179 2.443018 3.775254 11.368153 15 C 4.971074 3.803244 3.318038 3.608682 10.979020 16 C 5.595711 4.301720 4.237497 4.032413 11.141312 17 C 6.188695 5.257723 5.168538 4.840224 11.398618 18 C 6.461161 5.924871 5.537850 5.119875 11.272293 19 C 5.709983 5.415877 4.763864 5.067879 11.465308 20 C 4.812838 4.326413 3.558925 4.528919 11.473708 21 C 5.797498 4.356955 3.771497 2.408888 9.944690 22 C 7.093208 5.403194 5.045438 1.298976 8.870312 23 C 9.187370 7.245965 7.168666 2.302879 7.767256 24 C 9.312577 7.570017 7.251470 1.377567 6.860779 25 C 10.644332 8.983059 8.578338 2.458342 5.386331 26 C 11.819911 10.043777 9.750495 3.742930 4.826512 27 C 13.055269 11.343756 10.981974 4.878183 3.505836 28 C 13.237170 11.694036 11.181571 5.072068 2.591268 29 C 12.207186 10.805686 10.183618 4.219299 3.506762 30 C 10.879733 9.433899 8.845312 2.835123 4.828024 31 C 14.596668 13.098715 12.549423 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201310 33 H 2.148521 3.227035 2.129288 7.348262 14.523190 34 H 5.900859 4.283897 4.497034 4.116720 11.224184 35 H 7.498427 7.007433 6.620411 5.564359 11.036411 36 H 6.053454 4.900910 4.048602 2.563379 9.699539 37 H 10.039786 8.015497 8.055066 3.345832 7.735468 38 H 11.858806 9.958863 9.807672 4.102789 5.627077 39 H 13.963050 12.181278 11.888686 5.843227 3.487548 40 H 12.527346 11.279542 10.552028 4.848000 3.489234 41 H 10.105105 8.806829 8.111061 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953009 12.119070 43 H 4.151260 2.777278 2.083056 5.069467 12.363656 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728994 4.147446 2.693469 1.564602 0.000000 16 C 5.128744 5.061702 3.899325 2.590036 1.480202 17 C 5.859859 5.751941 4.987320 3.820591 2.451459 18 C 6.429698 5.890161 5.302983 4.367072 2.817368 19 C 5.896784 4.974751 4.499927 3.878083 2.432917 20 C 4.954905 3.927216 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594548 1.468690 1.579008 22 C 6.625059 6.179171 3.870358 2.617947 2.687739 23 C 8.502060 8.398434 6.064361 4.790260 4.901976 24 C 8.810224 8.384720 6.022290 4.833922 4.743992 25 C 10.213154 9.657224 7.297473 6.185320 5.977491 26 C 11.293659 10.883735 8.494791 7.339733 7.187768 27 C 12.586668 12.074064 9.691831 8.585299 8.361771 28 C 12.905838 12.177941 9.853855 8.844156 8.513989 29 C 11.980777 11.102971 8.849908 7.920189 7.527287 30 C 10.616612 9.799978 7.524133 6.552373 6.201279 31 C 14.302704 13.513431 11.209912 10.236614 9.869950 32 H 1.080558 3.136397 4.464448 4.893998 5.510617 33 H 3.150224 1.079874 2.880671 4.053926 4.431094 34 H 5.197125 5.480926 4.174466 2.767140 2.219658 35 H 7.490161 6.939147 6.342649 5.371266 3.809835 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266447 9.315648 7.002668 5.729707 5.880971 38 H 11.218084 11.004243 8.614115 7.404881 7.356858 39 H 13.434294 13.015130 10.615815 9.482717 9.294999 40 H 12.411970 11.377165 9.218722 8.392541 7.928372 41 H 9.945471 8.984404 6.793469 5.917834 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181474 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373875 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739510 4.074932 3.652110 2.647955 22 C 3.120755 4.175528 4.701400 4.624021 3.882093 23 C 4.785550 5.663624 6.406468 6.685810 6.159122 24 C 4.868144 5.629246 6.071475 6.229765 5.779755 25 C 6.116010 6.703770 6.959492 7.137179 6.835624 26 C 7.166872 7.728023 8.093805 8.394687 8.127344 27 C 8.372573 8.832668 9.065550 9.361617 9.184343 28 C 8.669383 9.043805 9.054366 9.244588 9.139873 29 C 7.830729 8.192783 8.061726 8.124667 8.018806 30 C 6.527812 6.990392 6.956013 6.995167 6.788705 31 C 10.029704 10.332759 10.259925 10.452239 10.416170 32 H 5.678993 6.343393 7.039269 6.656111 5.813241 33 H 5.513167 6.108108 5.996190 4.905781 3.913855 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478786 4.393320 4.393455 3.716279 2.719980 37 H 5.619802 6.447336 7.277626 7.658494 7.171678 38 H 7.203146 7.825873 8.373716 8.753933 8.435812 39 H 9.221442 9.674513 9.978227 10.340678 10.172192 40 H 8.333575 8.617116 8.309149 8.278328 8.238821 41 H 5.998284 6.449367 6.271863 6.162880 5.940931 42 H 4.301862 5.233566 5.253074 4.242993 2.943948 43 H 4.682503 5.873577 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777032 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511919 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049776 9.480731 10.914472 33 H 5.013457 6.460470 8.788294 8.611404 9.788189 34 H 2.957258 3.082339 4.330633 4.711476 6.048818 35 H 4.911947 5.351985 6.820696 6.401297 7.108978 36 H 1.084771 2.124517 4.474398 3.905409 4.936017 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737166 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038079 2.672947 2.143075 42 H 2.760565 4.149341 6.477276 6.206933 7.349730 43 H 3.055405 4.069639 6.033446 6.079967 7.350435 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928494 13.250627 13.647945 12.780755 11.405858 33 H 11.075552 12.195850 12.177302 11.026030 9.778400 34 H 6.957509 8.235164 8.702280 8.003013 6.681350 35 H 8.179822 9.038408 8.958882 7.997309 7.017560 36 H 6.266692 7.325077 7.300067 6.200685 4.911999 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629528 9.736928 9.744186 8.637520 7.372450 43 H 8.475242 9.679338 9.902831 8.966658 7.654562 31 32 33 34 35 31 C 0.000000 32 H 15.059208 0.000000 33 H 13.464217 4.165480 0.000000 34 H 10.093375 5.613455 6.080079 0.000000 35 H 10.078971 8.068093 6.990103 4.187499 0.000000 36 H 8.614035 6.907121 4.888417 3.966268 5.163297 37 H 6.629583 9.734654 9.760876 5.038962 7.636585 38 H 4.579475 11.774130 11.296489 6.834118 8.511904 39 H 2.673054 14.055441 13.177926 9.004461 9.926860 40 H 2.673625 13.260587 11.199749 8.624840 8.188691 41 H 4.594424 10.786816 8.888490 6.298068 6.382624 42 H 11.046261 5.198020 2.576386 4.787133 6.238433 43 H 11.257280 4.795943 3.547665 4.770931 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630423 2.244213 0.000000 39 H 8.328825 4.695333 2.451466 0.000000 40 H 6.509403 6.336590 4.950424 4.296916 0.000000 41 H 4.093075 4.788843 4.289260 4.949275 2.476240 42 H 2.497863 7.479701 8.880050 10.713793 8.884017 43 H 3.190407 6.906012 8.539540 10.563622 9.380961 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999201 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196614 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0147085344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000057 -0.000039 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3222. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1769 1272. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2508 1750. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001086 0.000000056 -0.000000491 2 9 0.000000572 0.000001953 -0.000000468 3 9 0.000001306 -0.000000240 0.000000619 4 8 -0.000000401 -0.000000125 -0.000000352 5 1 -0.000000574 -0.000000027 -0.000000083 6 7 0.000000901 -0.000000327 0.000000292 7 7 -0.000000028 -0.000000189 0.000000027 8 7 0.000000349 -0.000000612 0.000000425 9 7 -0.000000276 -0.000000170 -0.000000078 10 7 -0.000000405 -0.000000418 -0.000000239 11 6 0.000000153 -0.000000272 0.000000265 12 6 0.000000780 -0.000000753 0.000000577 13 6 0.000000167 -0.000000722 0.000000300 14 6 -0.000000217 -0.000000473 0.000000257 15 6 0.000000616 0.000000468 0.000000033 16 6 0.000000274 0.000000943 -0.000000130 17 6 0.000000736 0.000001219 -0.000000141 18 6 0.000001368 0.000001295 0.000000026 19 6 0.000001650 0.000000898 0.000000288 20 6 0.000001159 0.000000090 0.000000486 21 6 0.000000286 -0.000000229 0.000000168 22 6 -0.000000433 -0.000000166 -0.000000085 23 6 -0.000001158 0.000000210 -0.000000633 24 6 -0.000000725 -0.000000032 -0.000000213 25 6 -0.000000690 -0.000000035 -0.000000232 26 6 -0.000001134 0.000000067 -0.000000550 27 6 -0.000001100 0.000000105 -0.000000319 28 6 -0.000000597 -0.000000293 -0.000000129 29 6 -0.000000134 -0.000000301 0.000000157 30 6 -0.000000188 -0.000000424 -0.000000004 31 6 -0.000000565 -0.000000141 0.000000016 32 1 0.000000041 0.000000088 -0.000000048 33 1 0.000001242 -0.000000870 0.000000806 34 1 -0.000000169 0.000000972 -0.000000420 35 1 0.000001567 0.000001628 0.000000071 36 1 0.000000375 -0.000000609 0.000000399 37 1 -0.000001627 0.000000280 -0.000000724 38 1 -0.000001547 0.000000181 -0.000000661 39 1 -0.000001449 0.000000105 -0.000000595 40 1 0.000000304 -0.000000530 0.000000294 41 1 0.000000217 -0.000000395 0.000000195 42 1 0.000000590 -0.000000994 0.000000587 43 1 -0.000000148 -0.000001210 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000059 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 125 224 DE= 5.59D-11 DEPred=-4.20D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-6.31377132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68484 0.31516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 -0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 -0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R41 2.64256 -0.00000 -0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 -0.00000 0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 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0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D111 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.170059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714861 5.283717 7.309072 2 9 0 -1.130380 7.886311 3.768971 3 9 0 3.826257 9.716509 3.933252 4 8 0 3.137655 5.680847 4.877201 5 1 0 3.380825 5.430046 3.960008 6 7 0 5.335936 7.391615 0.973710 7 7 0 4.510249 5.992801 2.527537 8 7 0 5.002900 7.110390 3.114373 9 7 0 2.012587 7.549080 8.470225 10 7 0 -0.431853 9.366603 15.445768 11 6 0 4.730228 6.212088 1.245460 12 6 0 5.485288 7.930080 2.170482 13 6 0 4.930816 7.266221 4.557763 14 6 0 3.525332 6.992672 5.056349 15 6 0 2.377729 8.046678 4.914712 16 6 0 1.040004 7.523722 4.556934 17 6 0 0.084624 8.353354 4.103991 18 6 0 0.277541 9.784788 4.203550 19 6 0 1.553420 10.216486 4.185644 20 6 0 2.587021 9.398804 4.376365 21 6 0 3.030363 7.621051 6.288095 22 6 0 2.280762 6.932592 7.358756 23 6 0 1.075206 5.487417 8.887494 24 6 0 1.326193 6.745618 9.353970 25 6 0 0.940864 7.293135 10.667803 26 6 0 0.253367 6.519227 11.609345 27 6 0 -0.101854 7.047240 12.837600 28 6 0 0.228695 8.370376 13.146664 29 6 0 0.915486 9.153477 12.215190 30 6 0 1.265659 8.614952 10.988943 31 6 0 -0.136898 8.921826 14.418756 32 1 0 4.443812 5.496627 0.488038 33 1 0 5.924453 8.890474 2.396107 34 1 0 0.834950 6.468738 4.676354 35 1 0 -0.580575 10.403741 4.459146 36 1 0 3.635186 8.426708 6.690382 37 1 0 0.561187 4.674023 9.376910 38 1 0 -0.009946 5.491692 11.387313 39 1 0 -0.634241 6.439768 13.560121 40 1 0 1.171461 10.178997 12.455090 41 1 0 1.797503 9.215126 10.261738 42 1 0 5.269824 8.266255 4.808487 43 1 0 5.592503 6.534124 5.027330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234616 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743404 5.140107 4.309628 0.981466 0.000000 6 N 7.595540 7.061973 4.055016 4.795457 4.072860 7 N 5.583912 6.078095 4.038550 2.739024 1.908996 8 N 5.634131 6.216725 2.974375 2.937736 2.483904 9 N 2.562965 5.665136 5.345211 4.203081 5.167634 10 N 9.353297 11.790962 12.279738 11.748225 12.726180 11 C 6.835328 6.596807 4.508033 4.001006 3.130695 12 C 6.901048 6.806185 3.008500 4.230456 3.725767 13 C 4.673585 6.143680 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960477 16 C 3.612107 2.337290 3.600070 2.810498 3.196755 17 C 4.727884 1.344100 3.985870 4.130514 4.408106 18 C 5.654183 2.403189 3.559650 5.047414 5.352892 19 C 5.840725 3.578564 2.340826 4.853871 5.128384 20 C 5.127902 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871153 3.251104 2.401358 3.216102 22 C 1.743991 5.043018 4.676840 2.908478 3.875471 23 C 1.715246 6.067832 7.070928 4.513708 5.440523 24 C 2.543586 6.207105 6.667886 4.945360 5.920056 25 C 3.989726 7.227434 7.717022 6.399722 7.376925 26 C 4.706889 8.078065 9.050445 7.371822 8.335446 27 C 6.080715 9.165257 10.091703 8.702264 9.672436 28 C 6.768577 9.488020 9.982058 9.169494 10.147714 29 C 6.299528 8.782363 8.796596 8.416845 9.385620 30 C 4.984011 7.641984 7.586361 7.033259 8.001467 31 C 8.198321 10.746033 11.237612 10.595656 11.573777 32 H 7.349762 6.895413 5.482543 4.583092 3.631659 33 H 7.407198 7.256981 2.729024 4.921765 4.570601 34 H 3.018231 2.587544 4.477515 2.442041 2.841392 35 H 6.293310 2.667599 4.490994 6.025424 6.378046 36 H 3.734812 5.615808 3.049896 3.327899 4.061972 37 H 2.445127 6.680507 8.106834 5.281975 6.153434 38 H 4.432862 8.064038 9.387681 7.233583 8.164924 39 H 6.777193 9.909857 11.104489 9.497171 10.454781 40 H 7.123241 9.273810 8.937760 9.029046 9.979992 41 H 4.917423 7.245294 6.664605 6.578782 7.519677 42 H 5.271264 6.495196 2.225570 3.351895 3.511739 43 H 4.669686 6.972019 3.800554 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149762 0.000000 10 N 15.703771 14.236840 13.663467 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605114 13 C 3.609055 2.433165 1.453565 4.889114 12.317406 14 C 4.483903 2.892178 2.443018 3.775253 11.368152 15 C 4.971076 3.803243 3.318038 3.608685 10.979030 16 C 5.595710 4.301717 4.237495 4.032420 11.141332 17 C 6.188690 5.257715 5.168533 4.840238 11.398655 18 C 6.461154 5.924863 5.537845 5.119892 11.272337 19 C 5.709977 5.415872 4.763860 5.067892 11.465339 20 C 4.812838 4.326411 3.558923 4.528923 11.473723 21 C 5.797499 4.356955 3.771496 2.408888 9.944691 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251469 1.377567 6.860779 25 C 10.644332 8.983057 8.578336 2.458343 5.386331 26 C 11.819911 10.043775 9.750491 3.742930 4.826512 27 C 13.055269 11.343753 10.981969 4.878183 3.505835 28 C 13.237171 11.694034 11.181567 5.072068 2.591268 29 C 12.207187 10.805685 10.183616 4.219299 3.506762 30 C 10.879733 9.433898 8.845311 2.835123 4.828024 31 C 14.596668 13.098712 12.549419 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129288 7.348262 14.523188 34 H 5.900860 4.283895 4.497033 4.116725 11.224201 35 H 7.498418 7.007424 6.620405 5.564382 11.036469 36 H 6.053454 4.900910 4.048601 2.563377 9.699536 37 H 10.039786 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958860 9.807667 4.102789 5.627077 39 H 13.963050 12.181275 11.888681 5.843227 3.487547 40 H 12.527347 11.279541 10.552026 4.848000 3.489235 41 H 10.105106 8.806829 8.111061 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119061 43 H 4.151259 2.777278 2.083056 5.069464 12.363642 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147447 2.693470 1.564602 0.000000 16 C 5.128742 5.061702 3.899324 2.590035 1.480202 17 C 5.859851 5.751938 4.987318 3.820590 2.451459 18 C 6.429689 5.890156 5.302981 4.367072 2.817369 19 C 5.896778 4.974747 4.499926 3.878084 2.432918 20 C 4.954903 3.927216 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687739 23 C 8.502060 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022287 4.833921 4.743996 25 C 10.213154 9.657223 7.297468 6.185319 5.977497 26 C 11.293659 10.883732 8.494783 7.339731 7.187777 27 C 12.586668 12.074062 9.691823 8.585297 8.361780 28 C 12.905838 12.177939 9.853848 8.844155 8.513998 29 C 11.980777 11.102970 8.849904 7.920188 7.527293 30 C 10.616613 9.799978 7.524130 6.552372 6.201283 31 C 14.302704 13.513429 11.209904 10.236612 9.869959 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197124 5.480927 4.174466 2.767139 2.219658 35 H 7.490151 6.939141 6.342649 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266446 9.315647 7.002666 5.729706 5.880973 38 H 11.218084 11.004240 8.614107 7.404879 7.356868 39 H 13.434294 13.015127 10.615806 9.482715 9.295010 40 H 12.411970 11.377165 9.218720 8.392540 7.928377 41 H 9.945471 8.984404 6.793469 5.917835 5.503873 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074937 3.652114 2.647955 22 C 3.120757 4.175534 4.701408 4.624027 3.882094 23 C 4.785554 5.663634 6.406481 6.685819 6.159125 24 C 4.868152 5.629262 6.071494 6.229779 5.779760 25 C 6.116022 6.703793 6.959519 7.137198 6.835632 26 C 7.166890 7.728055 8.093841 8.394712 8.127355 27 C 8.372593 8.832703 9.065590 9.361645 9.184356 28 C 8.669401 9.043837 9.054404 9.244614 9.139885 29 C 7.830741 8.192807 8.061756 8.124688 8.018815 30 C 6.527821 6.990411 6.956037 6.995183 6.788711 31 C 10.029723 10.332794 10.259966 10.452268 10.416183 32 H 5.678990 6.343384 7.039259 6.656104 5.813239 33 H 5.513168 6.108106 5.996187 4.905780 3.913857 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478786 4.393323 4.393461 3.716284 2.719981 37 H 5.619806 6.447346 7.277638 7.658502 7.171681 38 H 7.203167 7.825908 8.373754 8.753960 8.435825 39 H 9.221466 9.674553 9.978272 10.340709 10.172206 40 H 8.333585 8.617136 8.309176 8.278347 8.238829 41 H 5.998287 6.449377 6.271877 6.162890 5.940933 42 H 4.301861 5.233565 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049776 9.480731 10.914472 33 H 5.013458 6.460470 8.788294 8.611403 9.788188 34 H 2.957257 3.082339 4.330636 4.711483 6.048827 35 H 4.911954 5.351997 6.820713 6.401322 7.109013 36 H 1.084771 2.124516 4.474397 3.905408 4.936015 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206930 7.349725 43 H 3.055405 4.069638 6.033443 6.079962 7.350428 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928495 13.250629 13.647947 12.780756 11.405859 33 H 11.075549 12.195846 12.177300 11.026029 9.778400 34 H 6.957524 8.235180 8.702293 8.003022 6.681356 35 H 8.179869 9.038460 8.958932 7.997349 7.017592 36 H 6.266688 7.325073 7.300064 6.200683 4.911998 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629520 9.736919 9.744179 8.637516 7.372447 43 H 8.475229 9.679324 9.902820 8.966651 7.654558 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464214 4.165480 0.000000 34 H 10.093390 5.613455 6.080080 0.000000 35 H 10.079026 8.068081 6.990100 4.187498 0.000000 36 H 8.614031 6.907121 4.888417 3.966267 5.163305 37 H 6.629583 9.734654 9.760875 5.038965 7.636602 38 H 4.579475 11.774131 11.296486 6.834137 8.511952 39 H 2.673054 14.055443 13.177922 9.004480 9.926918 40 H 2.673625 13.260588 11.199748 8.624847 8.188727 41 H 4.594424 10.786816 8.888491 6.298069 6.382644 42 H 11.046253 5.198020 2.576386 4.787132 6.238434 43 H 11.257266 4.795943 3.547663 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328820 4.695334 2.451466 0.000000 40 H 6.509402 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880041 10.713782 8.884014 43 H 3.190408 6.906009 8.539524 10.563605 9.380956 41 42 43 41 H 0.000000 42 H 6.534166 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196609 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142616402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000020 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1032 316. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1032 316. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001073 0.000000109 -0.000000425 2 9 0.000000625 0.000001979 -0.000000408 3 9 0.000001381 -0.000000210 0.000000607 4 8 -0.000000481 -0.000000084 -0.000000219 5 1 -0.000000529 -0.000000042 -0.000000165 6 7 0.000000776 -0.000000367 0.000000377 7 7 -0.000000016 -0.000000251 0.000000080 8 7 0.000000354 -0.000000622 0.000000360 9 7 -0.000000240 -0.000000167 -0.000000046 10 7 -0.000000520 -0.000000274 -0.000000039 11 6 0.000000214 -0.000000178 0.000000176 12 6 0.000000836 -0.000000703 0.000000564 13 6 0.000000172 -0.000000811 0.000000332 14 6 -0.000000045 -0.000000262 0.000000124 15 6 0.000000560 0.000000229 0.000000126 16 6 0.000000281 0.000000937 -0.000000217 17 6 0.000000727 0.000001364 -0.000000211 18 6 0.000001392 0.000001323 0.000000135 19 6 0.000001503 0.000000744 0.000000376 20 6 0.000001140 0.000000212 0.000000312 21 6 0.000000152 -0.000000285 0.000000132 22 6 -0.000000378 -0.000000140 -0.000000117 23 6 -0.000001179 0.000000146 -0.000000560 24 6 -0.000000760 -0.000000067 -0.000000245 25 6 -0.000000655 -0.000000080 -0.000000227 26 6 -0.000001189 0.000000045 -0.000000463 27 6 -0.000001108 0.000000161 -0.000000347 28 6 -0.000000618 -0.000000191 -0.000000070 29 6 -0.000000161 -0.000000391 0.000000221 30 6 -0.000000132 -0.000000331 0.000000059 31 6 -0.000000421 -0.000000375 -0.000000369 32 1 0.000000023 0.000000084 -0.000000023 33 1 0.000001237 -0.000000865 0.000000793 34 1 -0.000000165 0.000000937 -0.000000395 35 1 0.000001621 0.000001593 0.000000085 36 1 0.000000398 -0.000000616 0.000000368 37 1 -0.000001642 0.000000284 -0.000000724 38 1 -0.000001598 0.000000192 -0.000000695 39 1 -0.000001499 0.000000122 -0.000000647 40 1 0.000000334 -0.000000541 0.000000282 41 1 0.000000256 -0.000000410 0.000000205 42 1 0.000000596 -0.000001003 0.000000571 43 1 -0.000000168 -0.000001196 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000046 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.09D-11 DEPred=-1.17D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.47849904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 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1.18403 D23 2.24967 -0.00000 0.00000 -0.00000 -0.00000 2.24967 D24 0.09446 -0.00000 0.00000 -0.00000 -0.00000 0.09446 D25 -1.97604 -0.00000 0.00000 -0.00000 -0.00000 -1.97604 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14021 D30 1.14688 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66592 0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55258 D36 -0.92706 -0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85158 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 -0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00001 -0.00001 -2.86202 D48 0.29381 -0.00000 0.00000 -0.00001 -0.00001 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00001 -0.00001 -0.26757 D50 2.88826 -0.00000 0.00000 -0.00000 -0.00000 2.88825 D51 2.30848 -0.00000 0.00000 -0.00001 -0.00001 2.30847 D52 -0.81889 -0.00000 0.00000 -0.00001 -0.00001 -0.81890 D53 0.04939 0.00000 0.00000 0.00001 0.00001 0.04940 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50199 -0.00000 0.00000 0.00001 0.00001 -2.50198 D56 0.50084 0.00000 0.00000 0.00001 0.00001 0.50085 D57 1.21321 0.00000 0.00000 0.00001 0.00001 1.21322 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20896 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48201 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 0.00001 0.00001 -0.10102 D76 3.01427 0.00000 0.00000 0.00002 0.00002 3.01429 D77 1.23578 -0.00000 0.00000 0.00001 0.00001 1.23579 D78 -1.93211 0.00000 0.00000 0.00002 0.00002 -1.93209 D79 -2.69641 -0.00000 0.00000 0.00001 0.00001 -2.69640 D80 0.41890 -0.00000 0.00000 0.00001 0.00001 0.41891 D81 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14115 D84 -0.00040 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D85 -3.13153 -0.00000 0.00000 -0.00004 -0.00004 -3.13157 D86 0.01009 -0.00000 0.00000 -0.00004 -0.00004 0.01005 D87 0.01002 -0.00000 0.00000 -0.00004 -0.00004 0.00998 D88 -3.13155 -0.00000 0.00000 -0.00004 -0.00004 -3.13158 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.590744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714903 5.283702 7.309084 2 9 0 -1.130388 7.886305 3.769027 3 9 0 3.826248 9.716509 3.933242 4 8 0 3.137669 5.680844 4.877199 5 1 0 3.380835 5.430044 3.960004 6 7 0 5.335911 7.391623 0.973693 7 7 0 4.510247 5.992802 2.527526 8 7 0 5.002896 7.110394 3.114358 9 7 0 2.012605 7.549074 8.470226 10 7 0 -0.431906 9.366625 15.445737 11 6 0 4.730212 6.212092 1.245446 12 6 0 5.485270 7.930088 2.170464 13 6 0 4.930823 7.266224 4.557748 14 6 0 3.525344 6.992670 5.056346 15 6 0 2.377738 8.046673 4.914720 16 6 0 1.040009 7.523715 4.556955 17 6 0 0.084621 8.353349 4.104032 18 6 0 0.277536 9.784782 4.203599 19 6 0 1.553415 10.216481 4.185676 20 6 0 2.587020 9.398801 4.376375 21 6 0 3.030383 7.621045 6.288096 22 6 0 2.280789 6.932584 7.358761 23 6 0 1.075241 5.487405 8.887503 24 6 0 1.326214 6.745612 9.353972 25 6 0 0.940871 7.293134 10.667800 26 6 0 0.253332 6.519241 11.609323 27 6 0 -0.101904 7.047260 12.837571 28 6 0 0.228673 8.370386 13.146647 29 6 0 0.915506 9.153472 12.215191 30 6 0 1.265693 8.614942 10.988951 31 6 0 -0.136937 8.921843 14.418732 32 1 0 4.443794 5.496630 0.488027 33 1 0 5.924431 8.890485 2.396085 34 1 0 0.834959 6.468729 4.676372 35 1 0 -0.580577 10.403732 4.459214 36 1 0 3.635207 8.426702 6.690381 37 1 0 0.561231 4.674008 9.376923 38 1 0 -0.010007 5.491715 11.387280 39 1 0 -0.634324 6.439800 13.560077 40 1 0 1.171502 10.178985 12.455100 41 1 0 1.797569 9.215104 10.261759 42 1 0 5.269830 8.266259 4.808470 43 1 0 5.592517 6.534129 5.027311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958512 5.286289 0.000000 4 O 2.845356 4.930357 4.201403 0.000000 5 H 3.743405 5.140119 4.309628 0.981466 0.000000 6 N 7.595538 7.061984 4.055011 4.795455 4.072857 7 N 5.583912 6.078111 4.038550 2.739024 1.908995 8 N 5.634130 6.216736 2.974376 2.937735 2.483903 9 N 2.562965 5.665104 5.345213 4.203082 5.167635 10 N 9.353297 11.790877 12.279732 11.748227 12.726182 11 C 6.835327 6.596823 4.508030 4.001005 3.130694 12 C 6.901046 6.806192 3.008495 4.230454 3.725765 13 C 4.673583 6.143685 2.759346 2.414721 2.476150 14 C 3.357543 4.912393 2.961622 1.379591 1.914327 15 C 3.715687 3.693951 2.418643 2.485165 2.960478 16 C 3.612112 2.337290 3.600068 2.810499 3.196760 17 C 4.727886 1.344100 3.985869 4.130517 4.408116 18 C 5.654182 2.403189 3.559651 5.047415 5.352901 19 C 5.840725 3.578563 2.340826 4.853872 5.128389 20 C 5.127904 4.059019 1.353881 3.791733 4.068727 21 C 2.869856 4.871149 3.251109 2.401358 3.216102 22 C 1.743991 5.043006 4.676844 2.908479 3.875471 23 C 1.715246 6.067811 7.070931 4.513709 5.440524 24 C 2.543585 6.207068 6.667887 4.945362 5.920057 25 C 3.989726 7.227381 7.717021 6.399724 7.376927 26 C 4.706889 8.077982 9.050440 7.371825 8.335449 27 C 6.080715 9.165167 10.091697 8.702268 9.672438 28 C 6.768577 9.487947 9.982055 9.169496 10.147716 29 C 6.299528 8.782317 8.796597 8.416846 9.385621 30 C 4.984011 7.641951 7.586364 7.033259 8.001468 31 C 8.198321 10.745953 11.237607 10.595658 11.573779 32 H 7.349762 6.895434 5.482541 4.583091 3.631658 33 H 7.407196 7.256983 2.729018 4.921764 4.570599 34 H 3.018239 2.587544 4.477514 2.442042 2.841396 35 H 6.293305 2.667600 4.490994 6.025424 6.378053 36 H 3.734810 5.615802 3.049904 3.327898 4.061973 37 H 2.445127 6.680489 8.106838 5.281976 6.153435 38 H 4.432862 8.063938 9.387674 7.233588 8.164927 39 H 6.777194 9.909749 11.104481 9.497175 10.454784 40 H 7.123240 9.273777 8.937764 9.029046 9.979992 41 H 4.917423 7.245289 6.664614 6.578781 7.519676 42 H 5.271263 6.495198 2.225574 3.351895 3.511739 43 H 4.669683 6.972023 3.800558 2.603249 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631432 6.149765 0.000000 10 N 15.703770 14.236844 13.663475 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203582 14.605118 13 C 3.609055 2.433165 1.453566 4.889119 12.317420 14 C 4.483901 2.892179 2.443018 3.775254 11.368154 15 C 4.971073 3.803245 3.318038 3.608677 10.979011 16 C 5.595711 4.301723 4.237498 4.032404 11.141294 17 C 6.188698 5.257729 5.168542 4.840210 11.398587 18 C 6.461165 5.924877 5.537854 5.119859 11.272259 19 C 5.709986 5.415882 4.763866 5.067868 11.465284 20 C 4.812838 4.326416 3.558926 4.528914 11.473696 21 C 5.797498 4.356956 3.771497 2.408888 9.944690 22 C 7.093207 5.403195 5.045438 1.298976 8.870312 23 C 9.187369 7.245965 7.168666 2.302879 7.767256 24 C 9.312577 7.570017 7.251472 1.377567 6.860779 25 C 10.644331 8.983060 8.578340 2.458343 5.386331 26 C 11.819911 10.043780 9.750500 3.742930 4.826511 27 C 13.055268 11.343759 10.981978 4.878183 3.505835 28 C 13.237170 11.694037 11.181574 5.072068 2.591268 29 C 12.207186 10.805687 10.183619 4.219299 3.506761 30 C 10.879732 9.433899 8.845313 2.835123 4.828023 31 C 14.596668 13.098717 12.549426 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592945 16.201308 33 H 2.148521 3.227035 2.129288 7.348262 14.523193 34 H 5.900858 4.283898 4.497034 4.116713 11.224169 35 H 7.498432 7.007439 6.620414 5.564340 11.036366 36 H 6.053454 4.900911 4.048602 2.563381 9.699542 37 H 10.039784 8.015497 8.055065 3.345832 7.735469 38 H 11.858806 9.958867 9.807678 4.102790 5.627077 39 H 13.963049 12.181282 11.888692 5.843227 3.487547 40 H 12.527346 11.279542 10.552027 4.848000 3.489234 41 H 10.105104 8.806828 8.111059 2.455909 5.645098 42 H 3.933812 3.308818 2.068162 4.953012 12.119077 43 H 4.151260 2.777277 2.083056 5.069472 12.363668 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612254 1.516181 0.000000 15 C 4.728994 4.147444 2.693469 1.564601 0.000000 16 C 5.128746 5.061702 3.899325 2.590036 1.480202 17 C 5.859864 5.751943 4.987322 3.820592 2.451459 18 C 6.429705 5.890163 5.302984 4.367072 2.817368 19 C 5.896789 4.974752 4.499927 3.878083 2.432917 20 C 4.954907 3.927215 3.173987 2.670632 1.470328 21 C 5.504806 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870358 2.617947 2.687738 23 C 8.502060 8.398433 6.064362 4.790260 4.901975 24 C 8.810224 8.384720 6.022293 4.833922 4.743988 25 C 10.213153 9.657225 7.297477 6.185321 5.977486 26 C 11.293659 10.883737 8.494799 7.339735 7.187758 27 C 12.586668 12.074067 9.691840 8.585300 8.361760 28 C 12.905838 12.177942 9.853860 8.844157 8.513982 29 C 11.980777 11.102971 8.849910 7.920189 7.527285 30 C 10.616612 9.799978 7.524133 6.552373 6.201278 31 C 14.302704 13.513432 11.209918 10.236614 9.869942 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053925 4.431091 34 H 5.197125 5.480925 4.174467 2.767140 2.219658 35 H 7.490169 6.939149 6.342649 5.371265 3.809834 36 H 5.979201 4.909074 2.751990 2.176830 2.208761 37 H 9.266446 9.315647 7.002668 5.729707 5.880971 38 H 11.218084 11.004246 8.614127 7.404883 7.356845 39 H 13.434294 13.015133 10.615826 9.482719 9.294986 40 H 12.411969 11.377165 9.218722 8.392540 7.928372 41 H 9.945470 8.984402 6.793464 5.917833 5.503877 42 H 4.148003 2.668053 1.085291 2.174098 2.902361 43 H 3.892271 3.181475 1.092836 2.117619 3.554612 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766301 2.373875 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739508 4.074930 3.652109 2.647955 22 C 3.120752 4.175523 4.701394 4.624017 3.882091 23 C 4.785546 5.663617 6.406461 6.685806 6.159121 24 C 4.868135 5.629231 6.071460 6.229755 5.779751 25 C 6.115997 6.703750 6.959469 7.137164 6.835617 26 C 7.166849 7.727989 8.093768 8.394661 8.127330 27 C 8.372550 8.832631 9.065511 9.361589 9.184329 28 C 8.669367 9.043778 9.054336 9.244567 9.139863 29 C 7.830722 8.192770 8.061710 8.124656 8.018802 30 C 6.527808 6.990384 6.956003 6.995160 6.788703 31 C 10.029686 10.332730 10.259892 10.452216 10.416158 32 H 5.678996 6.343400 7.039277 6.656117 5.813243 33 H 5.513165 6.108107 5.996190 4.905781 3.913853 34 H 1.081342 2.107693 3.395650 3.847415 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478785 4.393318 4.393452 3.716277 2.719981 37 H 5.619800 6.447331 7.277621 7.658491 7.171678 38 H 7.203117 7.825829 8.373671 8.753902 8.435796 39 H 9.221414 9.674469 9.978180 10.340645 10.172174 40 H 8.333573 8.617110 8.309141 8.278323 8.238821 41 H 5.998291 6.449374 6.271869 6.162886 5.940936 42 H 4.301861 5.233565 5.253073 4.242992 2.943947 43 H 4.682504 5.873578 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795063 29 C 6.476997 5.511919 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344899 9.049775 9.480730 10.914470 33 H 5.013456 6.460469 8.788294 8.611404 9.788190 34 H 2.957258 3.082337 4.330631 4.711469 6.048807 35 H 4.911943 5.351977 6.820686 6.401277 7.108949 36 H 1.084771 2.124517 4.474399 3.905411 4.936019 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307114 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038079 2.672947 2.143075 42 H 2.760565 4.149342 6.477277 6.206937 7.349735 43 H 3.055405 4.069640 6.033448 6.079972 7.350443 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928492 13.250625 13.647944 12.780755 11.405858 33 H 11.075555 12.195853 12.177304 11.026030 9.778400 34 H 6.957489 8.235144 8.702266 8.003008 6.681348 35 H 8.179776 9.038357 8.958843 7.997287 7.017545 36 H 6.266696 7.325081 7.300070 6.200686 4.911999 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629538 9.736937 9.744193 8.637523 7.372451 43 H 8.475258 9.679354 9.902842 8.966661 7.654563 31 32 33 34 35 31 C 0.000000 32 H 15.059207 0.000000 33 H 13.464219 4.165480 0.000000 34 H 10.093360 5.613456 6.080076 0.000000 35 H 10.078929 8.068102 6.990103 4.187499 0.000000 36 H 8.614038 6.907121 4.888416 3.966268 5.163292 37 H 6.629583 9.734653 9.760875 5.038962 7.636578 38 H 4.579474 11.774127 11.296494 6.834092 8.511848 39 H 2.673054 14.055438 13.177931 9.004436 9.926800 40 H 2.673625 13.260587 11.199748 8.624840 8.188680 41 H 4.594424 10.786816 8.888487 6.298075 6.382628 42 H 11.046268 5.198020 2.576386 4.787132 6.238431 43 H 11.257291 4.795943 3.547666 4.770932 7.307780 36 37 38 39 40 36 H 0.000000 37 H 5.545228 0.000000 38 H 6.630429 2.244213 0.000000 39 H 8.328830 4.695334 2.451466 0.000000 40 H 6.509403 6.336590 4.950424 4.296916 0.000000 41 H 4.093072 4.788844 4.289260 4.949275 2.476240 42 H 2.497863 7.479701 8.880062 10.713805 8.884017 43 H 3.190407 6.906012 8.539561 10.563643 9.380959 41 42 43 41 H 0.000000 42 H 6.534161 0.000000 43 H 6.999194 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196619 0.0637310 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0150921568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000049 -0.000032 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2508 1750. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001094 0.000000037 -0.000000492 2 9 0.000000583 0.000001964 -0.000000473 3 9 0.000001329 -0.000000229 0.000000618 4 8 -0.000000386 -0.000000127 -0.000000319 5 1 -0.000000587 -0.000000014 -0.000000099 6 7 0.000000904 -0.000000317 0.000000370 7 7 -0.000000051 -0.000000227 0.000000016 8 7 0.000000347 -0.000000598 0.000000381 9 7 -0.000000269 -0.000000163 -0.000000003 10 7 -0.000000413 -0.000000395 -0.000000176 11 6 0.000000161 -0.000000267 0.000000260 12 6 0.000000813 -0.000000703 0.000000524 13 6 0.000000192 -0.000000730 0.000000296 14 6 -0.000000235 -0.000000496 0.000000253 15 6 0.000000574 0.000000476 0.000000033 16 6 0.000000289 0.000000942 -0.000000116 17 6 0.000000741 0.000001152 -0.000000132 18 6 0.000001441 0.000001366 0.000000014 19 6 0.000001664 0.000000824 0.000000296 20 6 0.000001085 0.000000109 0.000000482 21 6 0.000000292 -0.000000191 0.000000106 22 6 -0.000000470 -0.000000196 -0.000000057 23 6 -0.000001162 0.000000239 -0.000000623 24 6 -0.000000740 -0.000000035 -0.000000219 25 6 -0.000000687 -0.000000050 -0.000000259 26 6 -0.000001129 0.000000061 -0.000000578 27 6 -0.000001102 0.000000051 -0.000000328 28 6 -0.000000603 -0.000000262 -0.000000091 29 6 -0.000000116 -0.000000288 0.000000113 30 6 -0.000000182 -0.000000423 -0.000000026 31 6 -0.000000558 -0.000000161 -0.000000013 32 1 0.000000039 0.000000079 -0.000000037 33 1 0.000001236 -0.000000891 0.000000807 34 1 -0.000000171 0.000000979 -0.000000415 35 1 0.000001541 0.000001634 0.000000059 36 1 0.000000381 -0.000000603 0.000000414 37 1 -0.000001623 0.000000293 -0.000000722 38 1 -0.000001541 0.000000182 -0.000000663 39 1 -0.000001448 0.000000097 -0.000000588 40 1 0.000000309 -0.000000518 0.000000296 41 1 0.000000207 -0.000000402 0.000000194 42 1 0.000000588 -0.000000989 0.000000585 43 1 -0.000000151 -0.000001209 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000068 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= -4.09D-12 DEPred=-1.59D-11 R= 2.57D-01 Trust test= 2.57D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-9.96170310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51646 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15106 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00001 -0.00001 3.12657 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 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D23 2.24967 0.00000 0.00000 0.00001 0.00001 2.24968 D24 0.09446 0.00000 0.00000 0.00001 0.00001 0.09447 D25 -1.97604 0.00000 0.00000 0.00001 0.00001 -1.97603 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00001 0.00001 -3.12648 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14021 -0.00000 0.00000 -0.00001 -0.00001 -3.14022 D30 1.14688 -0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35766 -0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00000 0.00000 -2.66591 D33 -3.02296 0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55258 0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 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-0.20897 D60 -2.56304 -0.00000 0.00000 -0.00001 -0.00001 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20269 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48201 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00003 -0.00003 -0.10104 D76 3.01429 -0.00000 0.00000 -0.00003 -0.00003 3.01426 D77 1.23579 0.00000 0.00000 -0.00002 -0.00002 1.23577 D78 -1.93209 -0.00000 0.00000 -0.00003 -0.00003 -1.93212 D79 -2.69640 0.00000 0.00000 -0.00002 -0.00002 -2.69642 D80 0.41891 -0.00000 0.00000 -0.00003 -0.00003 0.41888 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00001 0.00001 -3.13554 D83 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D85 -3.13157 0.00000 0.00000 0.00006 0.00006 -3.13152 D86 0.01005 0.00000 0.00000 0.00005 0.00005 0.01010 D87 0.00998 0.00000 0.00000 0.00005 0.00005 0.01003 D88 -3.13158 0.00000 0.00000 0.00005 0.00005 -3.13154 D89 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000048 0.000004 NO Predicted change in Energy=-3.114234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714832 5.283726 7.309064 2 9 0 -1.130376 7.886301 3.768928 3 9 0 3.826257 9.716511 3.933258 4 8 0 3.137651 5.680849 4.877205 5 1 0 3.380823 5.430047 3.960013 6 7 0 5.335955 7.391614 0.973724 7 7 0 4.510254 5.992804 2.527546 8 7 0 5.002903 7.110392 3.114384 9 7 0 2.012574 7.549084 8.470224 10 7 0 -0.431810 9.366588 15.445791 11 6 0 4.730242 6.212089 1.245470 12 6 0 5.485299 7.930080 2.170496 13 6 0 4.930811 7.266224 4.557773 14 6 0 3.525324 6.992675 5.056352 15 6 0 2.377721 8.046680 4.914706 16 6 0 1.040001 7.523720 4.556917 17 6 0 0.084624 8.353348 4.103960 18 6 0 0.277537 9.784782 4.203514 19 6 0 1.553416 10.216484 4.185620 20 6 0 2.587015 9.398804 4.376357 21 6 0 3.030347 7.621056 6.288093 22 6 0 2.280743 6.932598 7.358753 23 6 0 1.075181 5.487425 8.887488 24 6 0 1.326178 6.745623 9.353968 25 6 0 0.940859 7.293137 10.667806 26 6 0 0.253373 6.519226 11.609353 27 6 0 -0.101837 7.047235 12.837613 28 6 0 0.228714 8.370370 13.146677 29 6 0 0.915495 9.153475 12.215198 30 6 0 1.265655 8.614953 10.988946 31 6 0 -0.136866 8.921816 14.418775 32 1 0 4.443829 5.496627 0.488047 33 1 0 5.924465 8.890473 2.396123 34 1 0 0.834947 6.468736 4.676340 35 1 0 -0.580583 10.403736 4.459096 36 1 0 3.635167 8.426714 6.690382 37 1 0 0.561159 4.674033 9.376903 38 1 0 -0.009940 5.491691 11.387321 39 1 0 -0.634215 6.439760 13.560137 40 1 0 1.171471 10.178994 12.455098 41 1 0 1.797492 9.215130 10.261738 42 1 0 5.269817 8.266258 4.808498 43 1 0 5.592496 6.534127 5.027345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845357 4.930349 4.201402 0.000000 5 H 3.743405 5.140098 4.309629 0.981466 0.000000 6 N 7.595542 7.061963 4.055020 4.795459 4.072862 7 N 5.583913 6.078080 4.038549 2.739024 1.908997 8 N 5.634133 6.216717 2.974376 2.937736 2.483906 9 N 2.562965 5.665160 5.345208 4.203081 5.167633 10 N 9.353297 11.791030 12.279739 11.748223 12.726179 11 C 6.835329 6.596792 4.508034 4.001007 3.130697 12 C 6.901050 6.806178 3.008503 4.230457 3.725769 13 C 4.673588 6.143676 2.759342 2.414721 2.476152 14 C 3.357543 4.912389 2.961619 1.379591 1.914327 15 C 3.715681 3.693951 2.418642 2.485167 2.960476 16 C 3.612102 2.337290 3.600070 2.810497 3.196750 17 C 4.727880 1.344100 3.985871 4.130512 4.408099 18 C 5.654181 2.403189 3.559650 5.047413 5.352886 19 C 5.840724 3.578564 2.340825 4.853872 5.128381 20 C 5.127898 4.059019 1.353881 3.791733 4.068722 21 C 2.869856 4.871156 3.251100 2.401358 3.216102 22 C 1.743991 5.043027 4.676836 2.908479 3.875470 23 C 1.715246 6.067845 7.070925 4.513709 5.440523 24 C 2.543586 6.207131 6.667883 4.945360 5.920056 25 C 3.989726 7.227473 7.717020 6.399721 7.376925 26 C 4.706889 8.078113 9.050445 7.371821 8.335446 27 C 6.080716 9.165313 10.091704 8.702263 9.672435 28 C 6.768577 9.488077 9.982059 9.169493 10.147713 29 C 6.299528 8.782414 8.796595 8.416844 9.385619 30 C 4.984011 7.642025 7.586359 7.033258 8.001466 31 C 8.198321 10.746096 11.237613 10.595654 11.573776 32 H 7.349763 6.895396 5.482545 4.583093 3.631661 33 H 7.407201 7.256978 2.729029 4.921767 4.570603 34 H 3.018225 2.587543 4.477516 2.442040 2.841388 35 H 6.293309 2.667598 4.490993 6.025424 6.378040 36 H 3.734813 5.615812 3.049890 3.327899 4.061973 37 H 2.445127 6.680519 8.106831 5.281976 6.153435 38 H 4.432862 8.064083 9.387681 7.233583 8.164924 39 H 6.777194 9.909916 11.104490 9.497170 10.454781 40 H 7.123241 9.273860 8.937759 9.029044 9.979990 41 H 4.917423 7.245328 6.664602 6.578781 7.519676 42 H 5.271266 6.495194 2.225567 3.351894 3.511740 43 H 4.669692 6.972015 3.800552 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631428 6.149759 0.000000 10 N 15.703770 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317393 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971076 3.803240 3.318037 3.608691 10.979043 16 C 5.595708 4.301710 4.237492 4.032433 11.141363 17 C 6.188682 5.257704 5.168526 4.840259 11.398706 18 C 6.461145 5.924851 5.537838 5.119914 11.272394 19 C 5.709971 5.415863 4.763855 5.067907 11.465378 20 C 4.812837 4.326406 3.558921 4.528929 11.473741 21 C 5.797499 4.356953 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045436 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570014 7.251467 1.377567 6.860779 25 C 10.644332 8.983055 8.578332 2.458342 5.386331 26 C 11.819912 10.043773 9.750487 3.742930 4.826511 27 C 13.055269 11.343751 10.981964 4.878183 3.505835 28 C 13.237170 11.694030 11.181562 5.072068 2.591268 29 C 12.207186 10.805681 10.183610 4.219299 3.506762 30 C 10.879732 9.433895 8.845306 2.835123 4.828024 31 C 14.596667 13.098708 12.549411 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348260 14.523180 34 H 5.900860 4.283890 4.497031 4.116736 11.224228 35 H 7.498408 7.007412 6.620399 5.564410 11.036543 36 H 6.053454 4.900908 4.048601 2.563373 9.699528 37 H 10.039788 8.015497 8.055065 3.345831 7.735468 38 H 11.858807 9.958859 9.807663 4.102789 5.627076 39 H 13.963050 12.181273 11.888675 5.843227 3.487547 40 H 12.527345 11.279537 10.552020 4.848000 3.489235 41 H 10.105104 8.806826 8.111057 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119046 43 H 4.151258 2.777279 2.083056 5.069457 12.363621 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728992 4.147448 2.693470 1.564603 0.000000 16 C 5.128737 5.061701 3.899322 2.590034 1.480202 17 C 5.859840 5.751933 4.987315 3.820589 2.451459 18 C 6.429677 5.890150 5.302980 4.367072 2.817369 19 C 5.896769 4.974744 4.499925 3.878085 2.432919 20 C 4.954899 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870356 2.617946 2.687741 23 C 8.502061 8.398434 6.064358 4.790259 4.901979 24 C 8.810224 8.384718 6.022283 4.833920 4.744001 25 C 10.213154 9.657221 7.297462 6.185317 5.977505 26 C 11.293660 10.883730 8.494775 7.339730 7.187786 27 C 12.586669 12.074059 9.691813 8.585295 8.361792 28 C 12.905838 12.177935 9.853838 8.844152 8.514010 29 C 11.980776 11.102966 8.849895 7.920186 7.527303 30 C 10.616612 9.799975 7.524123 6.552370 6.201292 31 C 14.302703 13.513424 11.209892 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510615 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197121 5.480927 4.174464 2.767138 2.219658 35 H 7.490137 6.939135 6.342648 5.371269 3.809837 36 H 5.979199 4.909074 2.751990 2.176830 2.208761 37 H 9.266448 9.315648 7.002665 5.729706 5.880974 38 H 11.218085 11.004238 8.614100 7.404877 7.356877 39 H 13.434294 13.015123 10.615796 9.482713 9.295022 40 H 12.411968 11.377160 9.218710 8.392538 7.928387 41 H 9.945469 8.984401 6.793462 5.917833 5.503880 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652117 2.647955 22 C 3.120761 4.175542 4.701417 4.624033 3.882095 23 C 4.785560 5.663644 6.406492 6.685826 6.159126 24 C 4.868165 5.629283 6.071517 6.229794 5.779766 25 C 6.116041 6.703825 6.959553 7.137221 6.835642 26 C 7.166913 7.728092 8.093880 8.394738 8.127367 27 C 8.372619 8.832746 9.065636 9.361676 9.184370 28 C 8.669428 9.043881 9.054453 9.244647 9.139900 29 C 7.830765 8.192847 8.061801 8.124719 8.018828 30 C 6.527841 6.990444 6.956074 6.995209 6.788722 31 C 10.029752 10.332842 10.260020 10.452305 10.416199 32 H 5.678984 6.343370 7.039244 6.656094 5.813234 33 H 5.513169 6.108105 5.996185 4.905779 3.913859 34 H 1.081342 2.107692 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393466 3.716288 2.719981 37 H 5.619810 6.447355 7.277648 7.658508 7.171682 38 H 7.203189 7.825943 8.373790 8.753984 8.435836 39 H 9.221494 9.674598 9.978320 10.340742 10.172222 40 H 8.333608 8.617177 8.309222 8.278378 8.238842 41 H 5.998303 6.449404 6.271909 6.162912 5.940942 42 H 4.301861 5.233563 5.253073 4.242994 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049778 9.480733 10.914474 33 H 5.013458 6.460470 8.788294 8.611401 9.788184 34 H 2.957258 3.082342 4.330641 4.711495 6.048844 35 H 4.911960 5.352008 6.820728 6.401352 7.109057 36 H 1.084771 2.124516 4.474396 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206925 7.349716 43 H 3.055406 4.069638 6.033442 6.079956 7.350417 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647949 12.780757 11.405859 33 H 11.075545 12.195842 12.177294 11.026024 9.778396 34 H 6.957546 8.235205 8.702318 8.003043 6.681374 35 H 8.179919 9.038520 8.958996 7.997408 7.017641 36 H 6.266683 7.325067 7.300057 6.200677 4.911992 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629511 9.736907 9.744167 8.637504 7.372437 43 H 8.475216 9.679307 9.902802 8.966636 7.654546 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464207 4.165480 0.000000 34 H 10.093417 5.613450 6.080082 0.000000 35 H 10.079096 8.068064 6.990098 4.187498 0.000000 36 H 8.614024 6.907120 4.888417 3.966268 5.163314 37 H 6.629583 9.734657 9.760876 5.038969 7.636615 38 H 4.579474 11.774135 11.296483 6.834158 8.511999 39 H 2.673054 14.055446 13.177917 9.004506 9.926980 40 H 2.673625 13.260588 11.199742 8.624868 8.188788 41 H 4.594424 10.786816 8.888487 6.298082 6.382686 42 H 11.046239 5.198020 2.576386 4.787132 6.238436 43 H 11.257247 4.795943 3.547661 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509396 6.336589 4.950424 4.296916 0.000000 41 H 4.093071 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479696 8.880032 10.713770 8.884002 43 H 3.190410 6.906009 8.539511 10.563587 9.380940 41 42 43 41 H 0.000000 42 H 6.534158 0.000000 43 H 6.999193 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196600 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137143975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000069 0.000044 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2096 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2271 1511. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001051 0.000000202 -0.000000425 2 9 0.000000551 0.000001951 -0.000000425 3 9 0.000001381 -0.000000216 0.000000630 4 8 -0.000000620 -0.000000039 -0.000000092 5 1 -0.000000456 -0.000000054 -0.000000230 6 7 0.000000692 -0.000000501 0.000000494 7 7 -0.000000076 -0.000000346 0.000000103 8 7 0.000000352 -0.000000575 0.000000380 9 7 -0.000000237 -0.000000234 -0.000000087 10 7 -0.000000513 -0.000000248 -0.000000005 11 6 0.000000332 -0.000000036 0.000000022 12 6 0.000000867 -0.000000654 0.000000490 13 6 0.000000161 -0.000000880 0.000000431 14 6 0.000000175 -0.000000101 -0.000000009 15 6 0.000000416 0.000000148 0.000000162 16 6 0.000000358 0.000000874 -0.000000192 17 6 0.000000829 0.000001568 -0.000000212 18 6 0.000001359 0.000001258 0.000000136 19 6 0.000001480 0.000000611 0.000000391 20 6 0.000001183 0.000000301 0.000000277 21 6 -0.000000030 -0.000000363 0.000000145 22 6 -0.000000253 -0.000000052 -0.000000126 23 6 -0.000001240 0.000000068 -0.000000446 24 6 -0.000000722 -0.000000038 -0.000000272 25 6 -0.000000673 -0.000000122 -0.000000207 26 6 -0.000001178 0.000000030 -0.000000395 27 6 -0.000001107 -0.000000057 -0.000000467 28 6 -0.000000553 -0.000000180 -0.000000200 29 6 -0.000000082 -0.000000369 0.000000061 30 6 -0.000000143 -0.000000236 0.000000071 31 6 -0.000000506 -0.000000317 -0.000000172 32 1 0.000000022 0.000000092 0.000000012 33 1 0.000001236 -0.000000868 0.000000773 34 1 -0.000000163 0.000000935 -0.000000362 35 1 0.000001632 0.000001606 0.000000064 36 1 0.000000400 -0.000000635 0.000000306 37 1 -0.000001667 0.000000270 -0.000000729 38 1 -0.000001612 0.000000207 -0.000000689 39 1 -0.000001501 0.000000108 -0.000000617 40 1 0.000000319 -0.000000495 0.000000289 41 1 0.000000218 -0.000000405 0.000000226 42 1 0.000000614 -0.000001024 0.000000555 43 1 -0.000000194 -0.000001182 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000032 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.55D-12 DEPred=-3.11D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.40113463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A28 1.94447 0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81197 D6 1.73867 0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87344 -0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00000 -0.00000 -3.02865 D22 1.18403 -0.00000 0.00000 -0.00000 -0.00000 1.18403 D23 2.24968 -0.00000 0.00000 -0.00001 -0.00001 2.24967 D24 0.09447 -0.00000 0.00000 -0.00001 -0.00001 0.09446 D25 -1.97603 -0.00000 0.00000 -0.00001 -0.00001 -1.97604 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14689 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 0.00000 -0.00000 -0.00000 -1.35765 D32 -2.66591 -0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 0.00000 0.00000 -0.00000 -0.00000 2.85159 D38 1.54332 -0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00000 0.00000 0.04939 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 0.00000 0.00000 1.21320 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 -0.00000 0.00000 0.00001 0.00001 -0.10103 D76 3.01426 0.00000 0.00000 0.00001 0.00001 3.01427 D77 1.23577 0.00000 0.00000 0.00001 0.00001 1.23577 D78 -1.93212 0.00000 0.00000 0.00001 0.00001 -1.93211 D79 -2.69642 -0.00000 0.00000 0.00001 0.00001 -2.69641 D80 0.41888 0.00000 0.00000 0.00001 0.00001 0.41889 D81 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13152 -0.00000 0.00000 -0.00002 -0.00002 -3.13154 D86 0.01010 -0.00000 0.00000 -0.00002 -0.00002 0.01008 D87 0.01003 -0.00000 0.00000 -0.00002 -0.00002 0.01001 D88 -3.13154 -0.00000 0.00000 -0.00002 -0.00002 -3.13156 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 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=-3.812129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714853 5.283719 7.309070 2 9 0 -1.130379 7.886301 3.768954 3 9 0 3.826254 9.716512 3.933256 4 8 0 3.137656 5.680848 4.877203 5 1 0 3.380828 5.430046 3.960011 6 7 0 5.335941 7.391617 0.973715 7 7 0 4.510254 5.992803 2.527541 8 7 0 5.002901 7.110393 3.114377 9 7 0 2.012583 7.549081 8.470225 10 7 0 -0.431836 9.366599 15.445776 11 6 0 4.730235 6.212089 1.245464 12 6 0 5.485289 7.930083 2.170487 13 6 0 4.930814 7.266225 4.557767 14 6 0 3.525330 6.992674 5.056350 15 6 0 2.377725 8.046678 4.914709 16 6 0 1.040003 7.523718 4.556927 17 6 0 0.084623 8.353348 4.103978 18 6 0 0.277536 9.784781 4.203536 19 6 0 1.553414 10.216483 4.185635 20 6 0 2.587016 9.398803 4.376362 21 6 0 3.030356 7.621053 6.288094 22 6 0 2.280756 6.932594 7.358755 23 6 0 1.075200 5.487419 8.887493 24 6 0 1.326189 6.745620 9.353970 25 6 0 0.940863 7.293136 10.667805 26 6 0 0.253358 6.519231 11.609343 27 6 0 -0.101859 7.047243 12.837600 28 6 0 0.228703 8.370374 13.146668 29 6 0 0.915502 9.153473 12.215198 30 6 0 1.265670 8.614949 10.988949 31 6 0 -0.136885 8.921824 14.418763 32 1 0 4.443821 5.496627 0.488043 33 1 0 5.924451 8.890479 2.396111 34 1 0 0.834950 6.468733 4.676348 35 1 0 -0.580583 10.403733 4.459127 36 1 0 3.635177 8.426711 6.690381 37 1 0 0.561182 4.674025 9.376910 38 1 0 -0.009966 5.491700 11.387306 39 1 0 -0.634252 6.439774 13.560118 40 1 0 1.171487 10.178989 12.455101 41 1 0 1.797521 9.215120 10.261747 42 1 0 5.269820 8.266259 4.808491 43 1 0 5.592502 6.534129 5.027336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234615 0.000000 3 F 5.958506 5.286292 0.000000 4 O 2.845357 4.930351 4.201403 0.000000 5 H 3.743405 5.140105 4.309630 0.981466 0.000000 6 N 7.595540 7.061966 4.055018 4.795457 4.072860 7 N 5.583913 6.078090 4.038552 2.739024 1.908996 8 N 5.634132 6.216722 2.974377 2.937736 2.483905 9 N 2.562965 5.665146 5.345208 4.203081 5.167633 10 N 9.353297 11.790989 12.279735 11.748224 12.726180 11 C 6.835329 6.596801 4.508036 4.001006 3.130696 12 C 6.901049 6.806179 3.008501 4.230455 3.725767 13 C 4.673586 6.143679 2.759343 2.414721 2.476151 14 C 3.357544 4.912391 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960477 16 C 3.612106 2.337290 3.600070 2.810497 3.196754 17 C 4.727884 1.344100 3.985871 4.130513 4.408105 18 C 5.654183 2.403189 3.559650 5.047413 5.352891 19 C 5.840725 3.578564 2.340826 4.853871 5.128384 20 C 5.127900 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043022 4.676838 2.908478 3.875471 23 C 1.715246 6.067838 7.070926 4.513709 5.440524 24 C 2.543586 6.207115 6.667883 4.945361 5.920056 25 C 3.989726 7.227450 7.717019 6.399722 7.376926 26 C 4.706889 8.078076 9.050442 7.371823 8.335447 27 C 6.080715 9.165272 10.091700 8.702265 9.672436 28 C 6.768577 9.488043 9.982056 9.169494 10.147714 29 C 6.299528 8.782392 8.796594 8.416844 9.385620 30 C 4.984011 7.642010 7.586359 7.033258 8.001467 31 C 8.198321 10.746058 11.237609 10.595655 11.573777 32 H 7.349763 6.895407 5.482546 4.583092 3.631660 33 H 7.407199 7.256976 2.729024 4.921765 4.570601 34 H 3.018230 2.587543 4.477516 2.442040 2.841392 35 H 6.293310 2.667598 4.490994 6.025424 6.378045 36 H 3.734812 5.615809 3.049891 3.327898 4.061972 37 H 2.445127 6.680514 8.106833 5.281976 6.153435 38 H 4.432862 8.064039 9.387677 7.233585 8.164925 39 H 6.777194 9.909867 11.104486 9.497172 10.454782 40 H 7.123241 9.273843 8.937759 9.029044 9.979991 41 H 4.917423 7.245324 6.664604 6.578780 7.519676 42 H 5.271265 6.495195 2.225568 3.351894 3.511739 43 H 4.669689 6.972017 3.800554 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201656 6.631430 6.149761 0.000000 10 N 15.703769 14.236838 13.663463 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203579 14.605111 13 C 3.609055 2.433165 1.453565 4.889112 12.317400 14 C 4.483902 2.892178 2.443018 3.775253 11.368150 15 C 4.971074 3.803243 3.318038 3.608687 10.979034 16 C 5.595707 4.301715 4.237493 4.032426 11.141345 17 C 6.188684 5.257712 5.168530 4.840246 11.398675 18 C 6.461149 5.924860 5.537842 5.119900 11.272357 19 C 5.709974 5.415870 4.763858 5.067897 11.465352 20 C 4.812836 4.326410 3.558923 4.528925 11.473728 21 C 5.797498 4.356955 3.771496 2.408888 9.944690 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245965 7.168665 2.302879 7.767256 24 C 9.312577 7.570015 7.251468 1.377567 6.860779 25 C 10.644331 8.983057 8.578334 2.458343 5.386331 26 C 11.819911 10.043775 9.750491 3.742930 4.826511 27 C 13.055268 11.343754 10.981968 4.878183 3.505835 28 C 13.237169 11.694033 11.181565 5.072068 2.591268 29 C 12.207185 10.805683 10.183612 4.219299 3.506761 30 C 10.879732 9.433896 8.845307 2.835123 4.828024 31 C 14.596666 13.098711 12.549415 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129288 7.348259 14.523182 34 H 5.900858 4.283893 4.497032 4.116731 11.224212 35 H 7.498413 7.007421 6.620403 5.564391 11.036495 36 H 6.053453 4.900909 4.048601 2.563375 9.699532 37 H 10.039786 8.015497 8.055065 3.345832 7.735469 38 H 11.858806 9.958862 9.807668 4.102790 5.627077 39 H 13.963049 12.181276 11.888680 5.843227 3.487547 40 H 12.527344 11.279538 10.552021 4.848000 3.489234 41 H 10.105103 8.806826 8.111056 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119054 43 H 4.151260 2.777278 2.083056 5.069461 12.363633 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072341 3.612255 1.516181 0.000000 15 C 4.728993 4.147446 2.693470 1.564603 0.000000 16 C 5.128739 5.061699 3.899323 2.590035 1.480202 17 C 5.859846 5.751933 4.987317 3.820590 2.451459 18 C 6.429685 5.890152 5.302981 4.367072 2.817369 19 C 5.896775 4.974744 4.499926 3.878084 2.432918 20 C 4.954902 3.927214 3.173987 2.670632 1.470328 21 C 5.504805 4.803840 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064359 4.790260 4.901979 24 C 8.810224 8.384718 6.022285 4.833921 4.743998 25 C 10.213154 9.657221 7.297466 6.185319 5.977500 26 C 11.293660 10.883732 8.494783 7.339732 7.187778 27 C 12.586669 12.074060 9.691821 8.585297 8.361782 28 C 12.905838 12.177936 9.853844 8.844154 8.514002 29 C 11.980776 11.102966 8.849898 7.920186 7.527299 30 C 10.616612 9.799975 7.524124 6.552371 6.201289 31 C 14.302703 13.513425 11.209899 10.236611 9.869964 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053926 4.431094 34 H 5.197122 5.480925 4.174465 2.767139 2.219658 35 H 7.490146 6.939137 6.342648 5.371268 3.809836 36 H 5.979200 4.909073 2.751990 2.176829 2.208760 37 H 9.266448 9.315647 7.002666 5.729707 5.880974 38 H 11.218085 11.004240 8.614108 7.404880 7.356867 39 H 13.434294 13.015126 10.615805 9.482715 9.295011 40 H 12.411968 11.377160 9.218711 8.392538 7.928384 41 H 9.945469 8.984400 6.793461 5.917832 5.503881 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181474 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074938 3.652115 2.647955 22 C 3.120760 4.175538 4.701412 4.624029 3.882094 23 C 4.785558 5.663639 6.406485 6.685821 6.159125 24 C 4.868158 5.629271 6.071503 6.229784 5.779762 25 C 6.116030 6.703806 6.959531 7.137205 6.835635 26 C 7.166895 7.728063 8.093848 8.394716 8.127356 27 C 8.372600 8.832714 9.065600 9.361651 9.184358 28 C 8.669412 9.043854 9.054421 9.244625 9.139890 29 C 7.830755 8.192829 8.061779 8.124704 8.018822 30 C 6.527834 6.990431 6.956058 6.995198 6.788718 31 C 10.029735 10.332813 10.259985 10.452280 10.416188 32 H 5.678987 6.343379 7.039254 6.656101 5.813238 33 H 5.513165 6.108102 5.996183 4.905776 3.913855 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393325 4.393462 3.716285 2.719980 37 H 5.619809 6.447351 7.277642 7.658505 7.171681 38 H 7.203167 7.825908 8.373754 8.753959 8.435823 39 H 9.221470 9.674561 9.978279 10.340713 10.172207 40 H 8.333602 8.617163 8.309204 8.278366 8.238838 41 H 5.998304 6.449402 6.271904 6.162909 5.940942 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344899 9.049777 9.480732 10.914473 33 H 5.013457 6.460469 8.788293 8.611401 9.788185 34 H 2.957258 3.082342 4.330640 4.711489 6.048835 35 H 4.911956 5.352001 6.820718 6.401333 7.109029 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724352 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206928 7.349721 43 H 3.055406 4.069638 6.033443 6.079960 7.350423 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250630 13.647947 12.780757 11.405859 33 H 11.075547 12.195844 12.177296 11.026024 9.778395 34 H 6.957529 8.235187 8.702304 8.003035 6.681369 35 H 8.179878 9.038474 8.958955 7.997378 7.017619 36 H 6.266687 7.325071 7.300061 6.200679 4.911994 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629519 9.736916 9.744173 8.637508 7.372440 43 H 8.475228 9.679321 9.902812 8.966641 7.654548 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464209 4.165480 0.000000 34 H 10.093402 5.613452 6.080078 0.000000 35 H 10.079051 8.068076 6.990096 4.187498 0.000000 36 H 8.614028 6.907120 4.888416 3.966268 5.163308 37 H 6.629583 9.734656 9.760875 5.038969 7.636607 38 H 4.579474 11.774132 11.296486 6.834137 8.511953 39 H 2.673054 14.055444 13.177920 9.004485 9.926927 40 H 2.673625 13.260588 11.199741 8.624863 8.188764 41 H 4.594424 10.786816 8.888485 6.298084 6.382678 42 H 11.046247 5.198020 2.576386 4.787132 6.238435 43 H 11.257258 4.795942 3.547664 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630420 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509397 6.336590 4.950424 4.296916 0.000000 41 H 4.093070 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880042 10.713781 8.884004 43 H 3.190409 6.906009 8.539527 10.563604 9.380942 41 42 43 41 H 0.000000 42 H 6.534157 0.000000 43 H 6.999189 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140475303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000022 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3239 3203. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2631 2472. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001117 0.000000072 -0.000000496 2 9 0.000000607 0.000001971 -0.000000460 3 9 0.000001394 -0.000000226 0.000000580 4 8 -0.000000536 -0.000000106 -0.000000223 5 1 -0.000000526 -0.000000028 -0.000000166 6 7 0.000000885 -0.000000361 0.000000407 7 7 -0.000000090 -0.000000229 0.000000073 8 7 0.000000336 -0.000000603 0.000000274 9 7 -0.000000233 -0.000000216 0.000000078 10 7 -0.000000409 -0.000000379 -0.000000182 11 6 0.000000188 -0.000000249 0.000000204 12 6 0.000000845 -0.000000642 0.000000621 13 6 0.000000233 -0.000000789 0.000000302 14 6 -0.000000009 -0.000000367 0.000000130 15 6 0.000000506 0.000000253 0.000000113 16 6 0.000000285 0.000000879 -0.000000147 17 6 0.000000726 0.000001355 -0.000000149 18 6 0.000001367 0.000001273 0.000000042 19 6 0.000001549 0.000000781 0.000000311 20 6 0.000001182 0.000000253 0.000000466 21 6 0.000000127 -0.000000259 0.000000135 22 6 -0.000000395 -0.000000138 -0.000000053 23 6 -0.000001205 0.000000213 -0.000000540 24 6 -0.000000715 -0.000000020 -0.000000292 25 6 -0.000000708 -0.000000090 -0.000000243 26 6 -0.000001102 0.000000057 -0.000000536 27 6 -0.000001105 -0.000000141 -0.000000429 28 6 -0.000000552 -0.000000255 -0.000000225 29 6 -0.000000054 -0.000000254 -0.000000022 30 6 -0.000000193 -0.000000361 -0.000000018 31 6 -0.000000636 -0.000000100 0.000000196 32 1 0.000000036 0.000000072 -0.000000035 33 1 0.000001238 -0.000000898 0.000000775 34 1 -0.000000157 0.000000961 -0.000000385 35 1 0.000001579 0.000001622 0.000000045 36 1 0.000000406 -0.000000576 0.000000375 37 1 -0.000001636 0.000000299 -0.000000743 38 1 -0.000001542 0.000000192 -0.000000649 39 1 -0.000001442 0.000000086 -0.000000555 40 1 0.000000286 -0.000000477 0.000000301 41 1 0.000000169 -0.000000393 0.000000212 42 1 0.000000604 -0.000000999 0.000000581 43 1 -0.000000184 -0.000001185 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000069 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= -3.05D-11 DEPred=-3.81D-12 R= 7.99D+00 Trust test= 7.99D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.25784088D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 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2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14873 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00001 -0.00001 3.12656 D3 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00855 D4 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D5 -0.81197 -0.00000 0.00000 -0.00001 -0.00001 -0.81198 D6 1.73867 -0.00000 0.00000 -0.00001 -0.00001 1.73866 D7 2.95992 0.00000 0.00000 -0.00001 -0.00001 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12691 0.00000 0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 -0.00001 -0.00001 -3.13008 D19 0.00831 -0.00000 0.00000 -0.00000 -0.00000 0.00830 D20 -0.87345 0.00000 0.00000 0.00001 0.00001 -0.87344 D21 -3.02865 -0.00000 0.00000 0.00001 0.00001 -3.02865 D22 1.18403 0.00000 0.00000 0.00001 0.00001 1.18404 D23 2.24967 0.00000 0.00000 0.00001 0.00001 2.24968 D24 0.09446 0.00000 0.00000 0.00001 0.00001 0.09448 D25 -1.97604 0.00000 0.00000 0.00001 0.00001 -1.97602 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00001 0.00001 -3.12647 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00001 -0.00001 -3.14022 D30 1.14688 -0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35765 -0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00000 0.00000 -2.66591 D33 -3.02296 0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85159 -0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54333 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04050 D40 -2.56441 -0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 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-0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00001 -0.00001 -2.56305 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31512 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 -0.00003 -0.00003 -0.10107 D76 3.01427 -0.00000 0.00000 -0.00004 -0.00004 3.01423 D77 1.23577 0.00000 0.00000 -0.00003 -0.00003 1.23574 D78 -1.93211 -0.00000 0.00000 -0.00003 -0.00003 -1.93215 D79 -2.69641 0.00000 0.00000 -0.00003 -0.00003 -2.69644 D80 0.41889 -0.00000 0.00000 -0.00003 -0.00003 0.41886 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00001 0.00001 -3.13553 D83 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14116 D84 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D85 -3.13154 0.00000 0.00000 0.00008 0.00008 -3.13145 D86 0.01008 0.00000 0.00000 0.00008 0.00008 0.01016 D87 0.01001 0.00000 0.00000 0.00008 0.00008 0.01009 D88 -3.13156 0.00000 0.00000 0.00007 0.00007 -3.13148 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.314039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714764 5.283747 7.309044 2 9 0 -1.130367 7.886307 3.768849 3 9 0 3.826266 9.716512 3.933270 4 8 0 3.137632 5.680853 4.877208 5 1 0 3.380810 5.430050 3.960018 6 7 0 5.335997 7.391602 0.973750 7 7 0 4.510259 5.992803 2.527562 8 7 0 5.002909 7.110388 3.114406 9 7 0 2.012550 7.549090 8.470223 10 7 0 -0.431730 9.366558 15.445836 11 6 0 4.730269 6.212084 1.245489 12 6 0 5.485328 7.930069 2.170524 13 6 0 4.930801 7.266222 4.557794 14 6 0 3.525307 6.992678 5.056357 15 6 0 2.377708 8.046687 4.914693 16 6 0 1.039993 7.523728 4.556884 17 6 0 0.084627 8.353355 4.103901 18 6 0 0.277541 9.784789 4.203449 19 6 0 1.553420 10.216489 4.185579 20 6 0 2.587014 9.398808 4.376343 21 6 0 3.030317 7.621064 6.288089 22 6 0 2.280703 6.932610 7.358745 23 6 0 1.075125 5.487443 8.887473 24 6 0 1.326147 6.745632 9.353964 25 6 0 0.940849 7.293138 10.667811 26 6 0 0.253422 6.519207 11.609384 27 6 0 -0.101767 7.047208 12.837653 28 6 0 0.228748 8.370356 13.146701 29 6 0 0.915471 9.153482 12.215197 30 6 0 1.265610 8.614967 10.988935 31 6 0 -0.136807 8.921794 14.418810 32 1 0 4.443861 5.496623 0.488064 33 1 0 5.924499 8.890459 2.396156 34 1 0 0.834934 6.468745 4.676309 35 1 0 -0.580585 10.403745 4.459007 36 1 0 3.635134 8.426722 6.690384 37 1 0 0.561089 4.674056 9.376882 38 1 0 -0.009858 5.491660 11.387367 39 1 0 -0.634097 6.439717 13.560199 40 1 0 1.171419 10.179011 12.455084 41 1 0 1.797403 9.215159 10.261708 42 1 0 5.269807 8.266255 4.808522 43 1 0 5.592477 6.534123 5.027375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234603 0.000000 3 F 5.958498 5.286293 0.000000 4 O 2.845360 4.930344 4.201402 0.000000 5 H 3.743406 5.140084 4.309629 0.981466 0.000000 6 N 7.595546 7.061952 4.055028 4.795462 4.072866 7 N 5.583916 6.078059 4.038548 2.739024 1.908998 8 N 5.634137 6.216705 2.974376 2.937737 2.483908 9 N 2.562965 5.665206 5.345206 4.203079 5.167632 10 N 9.353297 11.791152 12.279747 11.748220 12.726177 11 C 6.835332 6.596773 4.508038 4.001009 3.130699 12 C 6.901055 6.806172 3.008511 4.230459 3.725772 13 C 4.673593 6.143671 2.759339 2.414720 2.476153 14 C 3.357545 4.912387 2.961617 1.379591 1.914326 15 C 3.715675 3.693951 2.418642 2.485167 2.960474 16 C 3.612093 2.337290 3.600072 2.810495 3.196743 17 C 4.727872 1.344100 3.985872 4.130509 4.408088 18 C 5.654176 2.403188 3.559650 5.047411 5.352877 19 C 5.840719 3.578565 2.340825 4.853871 5.128375 20 C 5.127893 4.059018 1.353881 3.791732 4.068720 21 C 2.869857 4.871161 3.251094 2.401358 3.216101 22 C 1.743991 5.043043 4.676832 2.908479 3.875470 23 C 1.715246 6.067871 7.070922 4.513709 5.440523 24 C 2.543586 6.207182 6.667882 4.945359 5.920055 25 C 3.989726 7.227549 7.717021 6.399719 7.376924 26 C 4.706889 8.078231 9.050453 7.371818 8.335444 27 C 6.080716 9.165442 10.091713 8.702260 9.672433 28 C 6.768578 9.488183 9.982063 9.169490 10.147712 29 C 6.299528 8.782481 8.796593 8.416842 9.385618 30 C 4.984011 7.642074 7.586354 7.033257 8.001465 31 C 8.198322 10.746212 11.237619 10.595651 11.573774 32 H 7.349766 6.895372 5.482548 4.583095 3.631663 33 H 7.407206 7.256978 2.729041 4.921769 4.570606 34 H 3.018213 2.587542 4.477518 2.442038 2.841381 35 H 6.293307 2.667597 4.490993 6.025424 6.378031 36 H 3.734816 5.615818 3.049880 3.327899 4.061972 37 H 2.445127 6.680540 8.106828 5.281977 6.153436 38 H 4.432862 8.064223 9.387693 7.233578 8.164921 39 H 6.777194 9.910068 11.104503 9.497165 10.454778 40 H 7.123241 9.273909 8.937753 9.029043 9.979989 41 H 4.917423 7.245336 6.664590 6.578782 7.519676 42 H 5.271270 6.495191 2.225562 3.351894 3.511741 43 H 4.669701 6.972010 3.800549 2.603245 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201659 6.631425 6.149755 0.000000 10 N 15.703770 14.236828 13.663446 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320801 2.198007 1.339970 7.203579 14.605101 13 C 3.609055 2.433165 1.453565 4.889100 12.317370 14 C 4.483906 2.892176 2.443018 3.775250 11.368145 15 C 4.971080 3.803236 3.318037 3.608703 10.979070 16 C 5.595709 4.301700 4.237488 4.032460 11.141421 17 C 6.188675 5.257686 5.168517 4.840299 11.398802 18 C 6.461136 5.924834 5.537829 5.119958 11.272500 19 C 5.709967 5.415851 4.763849 5.067937 11.465452 20 C 4.812839 4.326399 3.558919 4.528943 11.473776 21 C 5.797501 4.356951 3.771495 2.408887 9.944689 22 C 7.093212 5.403192 5.045436 1.298976 8.870313 23 C 9.187375 7.245964 7.168663 2.302879 7.767257 24 C 9.312581 7.570012 7.251462 1.377567 6.860779 25 C 10.644334 8.983051 8.578325 2.458342 5.386331 26 C 11.819913 10.043766 9.750475 3.742929 4.826511 27 C 13.055270 11.343744 10.981951 4.878183 3.505835 28 C 13.237171 11.694024 11.181551 5.072068 2.591268 29 C 12.207186 10.805677 10.183603 4.219299 3.506762 30 C 10.879734 9.433892 8.845302 2.835123 4.828024 31 C 14.596668 13.098702 12.549399 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592948 16.201319 33 H 2.148521 3.227034 2.129287 7.348259 14.523170 34 H 5.900863 4.283882 4.497029 4.116759 11.224280 35 H 7.498397 7.007395 6.620390 5.564464 11.036680 36 H 6.053454 4.900906 4.048599 2.563366 9.699517 37 H 10.039792 8.015498 8.055065 3.345831 7.735468 38 H 11.858809 9.958852 9.807649 4.102789 5.627076 39 H 13.963051 12.181264 11.888659 5.843227 3.487546 40 H 12.527346 11.279533 10.552015 4.848000 3.489235 41 H 10.105106 8.806825 8.111057 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952989 12.119020 43 H 4.151256 2.777280 2.083055 5.069442 12.363579 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612259 1.516181 0.000000 15 C 4.728992 4.147453 2.693470 1.564604 0.000000 16 C 5.128731 5.061703 3.899320 2.590033 1.480202 17 C 5.859825 5.751929 4.987311 3.820588 2.451459 18 C 6.429660 5.890146 5.302977 4.367072 2.817370 19 C 5.896758 4.974742 4.499924 3.878085 2.432920 20 C 4.954896 3.927219 3.173985 2.670632 1.470327 21 C 5.504805 4.803843 2.594547 1.468690 1.579009 22 C 6.625060 6.179173 3.870354 2.617945 2.687743 23 C 8.502064 8.398435 6.064355 4.790258 4.901982 24 C 8.810226 8.384718 6.022274 4.833918 4.744012 25 C 10.213155 9.657218 7.297448 6.185315 5.977522 26 C 11.293661 10.883724 8.494753 7.339726 7.187814 27 C 12.586670 12.074052 9.691789 8.585291 8.361821 28 C 12.905839 12.177929 9.853819 8.844149 8.514033 29 C 11.980776 11.102963 8.849884 7.920184 7.527316 30 C 10.616612 9.799974 7.524115 6.552369 6.201300 31 C 14.302704 13.513417 11.209871 10.236606 9.869997 32 H 1.080558 3.136397 4.464448 4.893999 5.510613 33 H 3.150224 1.079875 2.880670 4.053931 4.431106 34 H 5.197118 5.480930 4.174463 2.767137 2.219658 35 H 7.490119 6.939130 6.342648 5.371271 3.809839 36 H 5.979198 4.909075 2.751990 2.176829 2.208761 37 H 9.266452 9.315650 7.002664 5.729706 5.880975 38 H 11.218087 11.004231 8.614072 7.404872 7.356911 39 H 13.434296 13.015115 10.615766 9.482707 9.295058 40 H 12.411967 11.377158 9.218703 8.392537 7.928394 41 H 9.945469 8.984403 6.793465 5.917833 5.503875 42 H 4.148003 2.668053 1.085291 2.174098 2.902364 43 H 3.892271 3.181469 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766304 2.373878 1.347054 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639685 3.739520 4.074948 3.652122 2.647955 22 C 3.120770 4.175556 4.701433 4.624044 3.882098 23 C 4.785571 5.663665 6.406513 6.685839 6.159130 24 C 4.868192 5.629325 6.071561 6.229823 5.779779 25 C 6.116080 6.703886 6.959618 7.137265 6.835663 26 C 7.166973 7.728186 8.093978 8.394806 8.127401 27 C 8.372683 8.832847 9.065744 9.361750 9.184408 28 C 8.669478 9.043964 9.054544 9.244710 9.139930 29 C 7.830796 8.192901 8.061862 8.124760 8.018845 30 C 6.527862 6.990483 6.956119 6.995238 6.788733 31 C 10.029807 10.332933 10.260120 10.452374 10.416233 32 H 5.678976 6.343352 7.039224 6.656080 5.813230 33 H 5.513175 6.108107 5.996188 4.905784 3.913868 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478790 4.393333 4.393476 3.716295 2.719981 37 H 5.619818 6.447370 7.277665 7.658519 7.171684 38 H 7.203262 7.826052 8.373902 8.754061 8.435877 39 H 9.221569 9.674716 9.978445 10.340828 10.172266 40 H 8.333628 8.617215 8.309267 8.278408 8.238853 41 H 5.998302 6.449410 6.271919 6.162915 5.940937 42 H 4.301860 5.233562 5.253074 4.242995 2.943949 43 H 4.682499 5.873570 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863679 3.588190 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024654 2.507773 1.399316 27 C 7.282585 5.975595 4.407025 3.777033 2.419864 28 C 7.446528 6.306986 5.212348 4.269528 2.795064 29 C 6.476996 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703384 4.228931 32 H 6.336533 7.344901 9.049781 9.480736 10.914477 33 H 5.013461 6.460473 8.788295 8.611400 9.788180 34 H 2.957259 3.082349 4.330652 4.711519 6.048879 35 H 4.911971 5.352030 6.820756 6.401407 7.109141 36 H 1.084771 2.124514 4.474395 3.905399 4.936002 37 H 4.931793 3.482960 1.079515 2.208453 2.944538 38 H 6.307111 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402160 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038078 2.672947 2.143075 42 H 2.760563 4.149336 6.477267 6.206915 7.349701 43 H 3.055407 4.069635 6.033437 6.079941 7.350393 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928504 13.250638 13.647953 12.780759 11.405860 33 H 11.075537 12.195832 12.177286 11.026020 9.778394 34 H 6.957602 8.235263 8.702363 8.003070 6.681392 35 H 8.180042 9.038657 8.959113 7.997488 7.017700 36 H 6.266670 7.325054 7.300047 6.200670 4.911988 37 H 2.912611 4.248314 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629485 9.736880 9.744144 8.637491 7.372428 43 H 8.475174 9.679262 9.902768 8.966617 7.654534 31 32 33 34 35 31 C 0.000000 32 H 15.059217 0.000000 33 H 13.464198 4.165480 0.000000 34 H 10.093466 5.613446 6.080088 0.000000 35 H 10.079226 8.068042 6.990100 4.187498 0.000000 36 H 8.614013 6.907119 4.888418 3.966269 5.163328 37 H 6.629584 9.734661 9.760878 5.038976 7.636638 38 H 4.579475 11.774143 11.296472 6.834227 8.512137 39 H 2.673054 14.055455 13.177905 9.004576 9.927138 40 H 2.673625 13.260588 11.199739 8.624885 8.188850 41 H 4.594424 10.786814 8.888490 6.298080 6.382703 42 H 11.046214 5.198020 2.576386 4.787131 6.238438 43 H 11.257208 4.795943 3.547657 4.770927 7.307784 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630400 2.244216 0.000000 39 H 8.328799 4.695335 2.451467 0.000000 40 H 6.509392 6.336589 4.950424 4.296916 0.000000 41 H 4.093073 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479694 8.880002 10.713737 8.883993 43 H 3.190410 6.906006 8.539460 10.563533 9.380929 41 42 43 41 H 0.000000 42 H 6.534159 0.000000 43 H 6.999199 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196583 0.0637305 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0124770096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000093 0.000060 -0.000042 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1731. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3432 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 2337 1819. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 5 cycles NFock= 5 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 -0.000001014 0.000000313 -0.000000433 2 9 0.000000487 0.000001970 -0.000000428 3 9 0.000001412 -0.000000212 0.000000605 4 8 -0.000000769 -0.000000031 0.000000031 5 1 -0.000000391 -0.000000044 -0.000000285 6 7 0.000000629 -0.000000499 0.000000651 7 7 -0.000000125 -0.000000510 0.000000119 8 7 0.000000363 -0.000000511 0.000000288 9 7 -0.000000218 -0.000000262 -0.000000118 10 7 -0.000000556 -0.000000167 0.000000106 11 6 0.000000371 0.000000007 -0.000000067 12 6 0.000000928 -0.000000545 0.000000452 13 6 0.000000256 -0.000000934 0.000000500 14 6 0.000000340 -0.000000032 -0.000000170 15 6 0.000000201 -0.000000000 0.000000183 16 6 0.000000478 0.000000786 -0.000000183 17 6 0.000000906 0.000001590 -0.000000177 18 6 0.000001174 0.000001192 0.000000157 19 6 0.000001615 0.000000613 0.000000409 20 6 0.000001239 0.000000361 0.000000230 21 6 -0.000000224 -0.000000403 0.000000204 22 6 -0.000000151 -0.000000026 -0.000000148 23 6 -0.000001310 -0.000000020 -0.000000345 24 6 -0.000000691 -0.000000044 -0.000000309 25 6 -0.000000692 -0.000000173 -0.000000189 26 6 -0.000001198 0.000000008 -0.000000280 27 6 -0.000001111 -0.000000110 -0.000000573 28 6 -0.000000528 -0.000000107 -0.000000222 29 6 -0.000000071 -0.000000451 0.000000019 30 6 -0.000000129 -0.000000076 0.000000135 31 6 -0.000000480 -0.000000424 -0.000000325 32 1 0.000000022 0.000000102 0.000000033 33 1 0.000001217 -0.000000916 0.000000724 34 1 -0.000000144 0.000001024 -0.000000342 35 1 0.000001614 0.000001646 0.000000084 36 1 0.000000427 -0.000000617 0.000000262 37 1 -0.000001677 0.000000268 -0.000000733 38 1 -0.000001628 0.000000213 -0.000000687 39 1 -0.000001514 0.000000096 -0.000000622 40 1 0.000000319 -0.000000471 0.000000276 41 1 0.000000211 -0.000000408 0.000000256 42 1 0.000000636 -0.000001028 0.000000553 43 1 -0.000000226 -0.000001165 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000074 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= 3.27D-11 DEPred=-5.31D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.01268553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541659D-03 Quartic linear search produced a step of -0.74555. Iteration 1 RMS(Cart)= 0.00004753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53970 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 0.00000 -0.00000 0.00000 -0.00000 2.54556 R30 2.05694 0.00000 -0.00000 0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 -0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 -0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 -0.00000 1.79587 A5 1.90747 0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 -0.00000 0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 -0.00000 0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 0.00000 2.15105 A28 1.94447 0.00000 -0.00000 0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 -0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 -0.00000 0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 -0.00000 0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 -0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 -0.00000 -0.00000 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2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 -0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A68 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 -0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 0.00000 -0.00000 3.14193 D1 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D2 3.12656 0.00000 0.00000 -0.00001 -0.00000 3.12656 D3 -0.00855 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00001 0.00000 0.00001 -0.81197 D6 1.73866 0.00000 0.00001 0.00001 0.00001 1.73867 D7 2.95991 -0.00000 0.00001 0.00001 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 -0.00000 0.00000 0.00000 0.00799 D11 -3.13024 0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 -0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 -0.00000 0.00000 0.00831 D20 -0.87344 -0.00000 -0.00001 -0.00000 -0.00001 -0.87345 D21 -3.02865 -0.00000 -0.00001 -0.00000 -0.00001 -3.02866 D22 1.18404 -0.00000 -0.00001 -0.00000 -0.00001 1.18403 D23 2.24968 -0.00000 -0.00001 -0.00000 -0.00001 2.24967 D24 0.09448 -0.00000 -0.00001 -0.00000 -0.00001 0.09447 D25 -1.97602 -0.00000 -0.00001 -0.00000 -0.00001 -1.97604 D26 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D27 -3.12647 -0.00000 -0.00001 0.00001 -0.00000 -3.12647 D28 0.00141 0.00000 0.00000 -0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00001 -0.00000 0.00000 -3.14022 D30 1.14689 0.00000 -0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 -0.00000 -0.00000 -0.00001 -1.35766 D32 -2.66591 0.00000 -0.00000 -0.00000 -0.00001 -2.66592 D33 -3.02296 -0.00000 -0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 -0.00000 -0.00000 -0.00001 0.75569 D35 -0.55257 -0.00000 -0.00000 -0.00000 -0.00001 -0.55257 D36 -0.92706 0.00000 -0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 0.00000 -0.00000 -0.00000 -0.00001 2.85158 D38 1.54333 -0.00000 -0.00000 -0.00000 -0.00001 1.54332 D39 -0.04050 0.00000 0.00000 0.00000 0.00001 -0.04049 D40 -2.56441 -0.00000 -0.00000 0.00000 0.00000 -2.56441 D41 2.45188 0.00000 0.00000 0.00000 0.00001 2.45189 D42 -0.07203 0.00000 -0.00000 0.00000 0.00000 -0.07202 D43 0.09913 -0.00000 -0.00000 0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 0.00000 -0.00000 -2.35889 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 -0.00001 0.00000 -0.00001 -2.86200 D48 0.29382 0.00000 -0.00001 0.00000 -0.00001 0.29381 D49 -0.26755 -0.00000 -0.00001 -0.00000 -0.00001 -0.26756 D50 2.88826 0.00000 -0.00000 0.00000 -0.00000 2.88826 D51 2.30850 -0.00000 -0.00001 0.00000 -0.00001 2.30849 D52 -0.81888 -0.00000 -0.00001 0.00000 -0.00001 -0.81888 D53 0.04937 0.00000 0.00001 0.00000 0.00001 0.04939 D54 3.05221 0.00000 0.00001 -0.00000 0.00001 3.05222 D55 -2.50200 -0.00000 0.00001 0.00000 0.00001 -2.50199 D56 0.50083 0.00000 0.00001 -0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00001 0.00000 0.00001 1.21320 D58 -2.06716 0.00000 0.00001 -0.00000 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56305 0.00000 0.00000 -0.00000 0.00000 -2.56304 D61 2.31512 -0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 -0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49018 0.00000 0.00000 -0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 -0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 0.00000 -0.00000 -0.24312 D75 -0.10107 -0.00000 0.00002 0.00002 0.00004 -0.10103 D76 3.01423 0.00000 0.00003 0.00001 0.00004 3.01427 D77 1.23574 0.00000 0.00002 0.00002 0.00004 1.23578 D78 -1.93215 0.00000 0.00003 0.00001 0.00004 -1.93211 D79 -2.69644 -0.00000 0.00002 0.00002 0.00004 -2.69640 D80 0.41886 0.00000 0.00002 0.00001 0.00004 0.41890 D81 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13553 -0.00000 -0.00001 0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 -0.00001 -0.00000 -0.00001 3.14116 D84 -0.00039 -0.00000 -0.00001 0.00000 -0.00001 -0.00039 D85 -3.13145 -0.00000 -0.00006 -0.00000 -0.00007 -3.13152 D86 0.01016 -0.00000 -0.00006 -0.00001 -0.00006 0.01009 D87 0.01009 -0.00000 -0.00006 -0.00001 -0.00007 0.01003 D88 -3.13148 0.00000 -0.00006 -0.00001 -0.00006 -3.13155 D89 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 -0.00000 -0.00001 0.00126 D91 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00001 -0.00000 -0.00001 -3.14036 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00046 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00001 0.00000 0.00001 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000048 0.000004 NO Predicted change in Energy=-1.220309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714851 5.283720 7.309070 2 9 0 -1.130380 7.886315 3.768941 3 9 0 3.826258 9.716511 3.933254 4 8 0 3.137645 5.680852 4.877201 5 1 0 3.380821 5.430048 3.960010 6 7 0 5.335954 7.391606 0.973720 7 7 0 4.510254 5.992798 2.527545 8 7 0 5.002902 7.110388 3.114382 9 7 0 2.012570 7.549086 8.470221 10 7 0 -0.431819 9.366587 15.445788 11 6 0 4.730243 6.212081 1.245469 12 6 0 5.485297 7.930075 2.170492 13 6 0 4.930810 7.266222 4.557770 14 6 0 3.525322 6.992676 5.056350 15 6 0 2.377722 8.046684 4.914707 16 6 0 1.039998 7.523728 4.556922 17 6 0 0.084623 8.353359 4.103968 18 6 0 0.277540 9.784793 4.203522 19 6 0 1.553420 10.216490 4.185625 20 6 0 2.587018 9.398808 4.376358 21 6 0 3.030349 7.621057 6.288092 22 6 0 2.280746 6.932598 7.358753 23 6 0 1.075198 5.487419 8.887494 24 6 0 1.326182 6.745622 9.353968 25 6 0 0.940858 7.293136 10.667804 26 6 0 0.253375 6.519223 11.609352 27 6 0 -0.101836 7.047232 12.837612 28 6 0 0.228707 8.370369 13.146673 29 6 0 0.915483 9.153477 12.215193 30 6 0 1.265647 8.614955 10.988942 31 6 0 -0.136874 8.921815 14.418771 32 1 0 4.443831 5.496617 0.488047 33 1 0 5.924462 8.890469 2.396117 34 1 0 0.834942 6.468744 4.676346 35 1 0 -0.580578 10.403748 4.459108 36 1 0 3.635173 8.426712 6.690381 37 1 0 0.561185 4.674023 9.376912 38 1 0 -0.009933 5.491687 11.387321 39 1 0 -0.634210 6.439755 13.560138 40 1 0 1.171453 10.178998 12.455091 41 1 0 1.797480 9.215134 10.261732 42 1 0 5.269818 8.266256 4.808494 43 1 0 5.592493 6.534124 5.027343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234630 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845355 4.930349 4.201401 0.000000 5 H 3.743404 5.140106 4.309628 0.981466 0.000000 6 N 7.595540 7.061974 4.055022 4.795456 4.072859 7 N 5.583910 6.078094 4.038553 2.739023 1.908995 8 N 5.634128 6.216724 2.974377 2.937735 2.483903 9 N 2.562965 5.665147 5.345210 4.203081 5.167634 10 N 9.353297 11.791011 12.279744 11.748223 12.726180 11 C 6.835327 6.596807 4.508038 4.001006 3.130695 12 C 6.901047 6.806184 3.008504 4.230455 3.725766 13 C 4.673580 6.143678 2.759342 2.414721 2.476150 14 C 3.357541 4.912390 2.961618 1.379591 1.914327 15 C 3.715688 3.693951 2.418642 2.485167 2.960480 16 C 3.612115 2.337290 3.600070 2.810497 3.196756 17 C 4.727896 1.344100 3.985871 4.130512 4.408106 18 C 5.654197 2.403188 3.559650 5.047412 5.352892 19 C 5.840735 3.578564 2.340826 4.853870 5.128384 20 C 5.127906 4.059019 1.353881 3.791732 4.068725 21 C 2.869856 4.871155 3.251102 2.401359 3.216103 22 C 1.743991 5.043025 4.676839 2.908478 3.875471 23 C 1.715246 6.067855 7.070929 4.513707 5.440522 24 C 2.543586 6.207125 6.667886 4.945360 5.920056 25 C 3.989726 7.227462 7.717024 6.399721 7.376925 26 C 4.706889 8.078104 9.050449 7.371820 8.335445 27 C 6.080715 9.165301 10.091708 8.702263 9.672435 28 C 6.768577 9.488060 9.982062 9.169493 10.147714 29 C 6.299528 8.782393 8.796598 8.416844 9.385620 30 C 4.984011 7.642007 7.586362 7.033258 8.001467 31 C 8.198321 10.746078 11.237617 10.595654 11.573777 32 H 7.349763 6.895415 5.482549 4.583092 3.631659 33 H 7.407197 7.256980 2.729028 4.921765 4.570600 34 H 3.018237 2.587543 4.477516 2.442040 2.841395 35 H 6.293327 2.667598 4.490993 6.025424 6.378046 36 H 3.734810 5.615811 3.049893 3.327898 4.061972 37 H 2.445127 6.680535 8.106836 5.281974 6.153433 38 H 4.432862 8.064079 9.387685 7.233581 8.164923 39 H 6.777193 9.909907 11.104494 9.497169 10.454780 40 H 7.123241 9.273836 8.937762 9.029045 9.979992 41 H 4.917424 7.245306 6.664605 6.578782 7.519678 42 H 5.271260 6.495195 2.225567 3.351894 3.511739 43 H 4.669678 6.972016 3.800553 2.603247 2.692523 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631430 6.149761 0.000000 10 N 15.703773 14.236837 13.663462 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833925 15.435247 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889111 12.317396 14 C 4.483904 2.892179 2.443018 3.775253 11.368150 15 C 4.971081 3.803247 3.318041 3.608687 10.979040 16 C 5.595715 4.301720 4.237497 4.032425 11.141354 17 C 6.188692 5.257716 5.168533 4.840248 11.398693 18 C 6.461154 5.924862 5.537844 5.119906 11.272383 19 C 5.709979 5.415872 4.763859 5.067902 11.465373 20 C 4.812842 4.326413 3.558925 4.528927 11.473739 21 C 5.797500 4.356956 3.771496 2.408888 9.944691 22 C 7.093210 5.403194 5.045436 1.298976 8.870313 23 C 9.187370 7.245962 7.168661 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983056 8.578333 2.458343 5.386331 26 C 11.819912 10.043772 9.750487 3.742930 4.826512 27 C 13.055270 11.343751 10.981964 4.878183 3.505835 28 C 13.237172 11.694032 11.181564 5.072068 2.591268 29 C 12.207189 10.805684 10.183613 4.219299 3.506762 30 C 10.879736 9.433898 8.845309 2.835123 4.828024 31 C 14.596670 13.098710 12.549414 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592949 16.201316 33 H 2.148521 3.227035 2.129288 7.348262 14.523185 34 H 5.900866 4.283899 4.497036 4.116726 11.224217 35 H 7.498418 7.007424 6.620405 5.564400 11.036529 36 H 6.053454 4.900909 4.048600 2.563377 9.699533 37 H 10.039786 8.015494 8.055061 3.345831 7.735468 38 H 11.858806 9.958857 9.807662 4.102789 5.627077 39 H 13.963050 12.181272 11.888675 5.843227 3.487547 40 H 12.527350 11.279541 10.552025 4.848000 3.489235 41 H 10.105109 8.806830 8.111061 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119051 43 H 4.151258 2.777277 2.083055 5.069458 12.363622 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072343 3.612256 1.516181 0.000000 15 C 4.728999 4.147450 2.693470 1.564603 0.000000 16 C 5.128747 5.061705 3.899323 2.590034 1.480202 17 C 5.859853 5.751938 4.987317 3.820589 2.451459 18 C 6.429690 5.890155 5.302981 4.367072 2.817369 19 C 5.896780 4.974748 4.499926 3.878084 2.432918 20 C 4.954908 3.927219 3.173987 2.670632 1.470328 21 C 5.504807 4.803842 2.594546 1.468690 1.579008 22 C 6.625060 6.179171 3.870355 2.617946 2.687741 23 C 8.502060 8.398432 6.064353 4.790258 4.901983 24 C 8.810225 8.384718 6.022282 4.833920 4.744000 25 C 10.213155 9.657222 7.297462 6.185318 5.977503 26 C 11.293660 10.883731 8.494775 7.339730 7.187785 27 C 12.586669 12.074060 9.691814 8.585295 8.361790 28 C 12.905840 12.177937 9.853840 8.844153 8.514006 29 C 11.980779 11.102970 8.849899 7.920187 7.527299 30 C 10.616614 9.799978 7.524126 6.552372 6.201288 31 C 14.302706 13.513427 11.209895 10.236611 9.869969 32 H 1.080558 3.136397 4.464448 4.894000 5.510623 33 H 3.150224 1.079874 2.880671 4.053927 4.431099 34 H 5.197130 5.480930 4.174466 2.767138 2.219657 35 H 7.490151 6.939140 6.342649 5.371269 3.809837 36 H 5.979201 4.909074 2.751988 2.176829 2.208761 37 H 9.266446 9.315645 7.002659 5.729704 5.880979 38 H 11.218084 11.004237 8.614098 7.404877 7.356877 39 H 13.434294 13.015124 10.615795 9.482713 9.295021 40 H 12.411972 11.377165 9.218715 8.392540 7.928382 41 H 9.945473 8.984406 6.793467 5.917835 5.503875 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892270 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739515 4.074941 3.652118 2.647956 22 C 3.120760 4.175541 4.701418 4.624034 3.882096 23 C 4.785566 5.663653 6.406502 6.685834 6.159132 24 C 4.868162 5.629279 6.071516 6.229794 5.779767 25 C 6.116035 6.703816 6.959546 7.137218 6.835642 26 C 7.166908 7.728086 8.093877 8.394738 8.127367 27 C 8.372613 8.832738 9.065631 9.361675 9.184371 28 C 8.669419 9.043869 9.054443 9.244643 9.139899 29 C 7.830754 8.192832 8.061787 8.124711 8.018825 30 C 6.527830 6.990430 6.956062 6.995202 6.788720 31 C 10.029743 10.332830 10.260009 10.452300 10.416198 32 H 5.678997 6.343387 7.039260 6.656106 5.813244 33 H 5.513170 6.108106 5.996187 4.905780 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478787 4.393327 4.393467 3.716289 2.719982 37 H 5.619820 6.447368 7.277663 7.658520 7.171689 38 H 7.203187 7.825940 8.373791 8.753986 8.435838 39 H 9.221489 9.674592 9.978317 10.340742 10.172223 40 H 8.333595 8.617158 8.309204 8.278368 8.238838 41 H 5.998291 6.449387 6.271893 6.162902 5.940938 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336537 7.344901 9.049777 9.480733 10.914475 33 H 5.013459 6.460470 8.788292 8.611402 9.788187 34 H 2.957256 3.082339 4.330645 4.711489 6.048836 35 H 4.911960 5.352009 6.820740 6.401350 7.109050 36 H 1.084771 2.124516 4.474396 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477268 6.206925 7.349719 43 H 3.055403 4.069634 6.033432 6.079953 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928498 13.250632 13.647950 12.780760 11.405862 33 H 11.075546 12.195844 12.177298 11.026028 9.778400 34 H 6.957538 8.235196 8.702307 8.003030 6.681362 35 H 8.179915 9.038514 8.958983 7.997390 7.017625 36 H 6.266685 7.325070 7.300061 6.200681 4.911997 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629512 9.736910 9.744171 8.637510 7.372442 43 H 8.475213 9.679305 9.902803 8.966639 7.654548 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093405 5.613463 6.080083 0.000000 35 H 10.079082 8.068082 6.990099 4.187499 0.000000 36 H 8.614028 6.907122 4.888417 3.966266 5.163314 37 H 6.629583 9.734655 9.760873 5.038976 7.636633 38 H 4.579475 11.774133 11.296482 6.834153 8.511999 39 H 2.673054 14.055446 13.177918 9.004499 9.926977 40 H 2.673625 13.260592 11.199748 8.624853 8.188765 41 H 4.594424 10.786819 8.888492 6.298069 6.382665 42 H 11.046244 5.198020 2.576386 4.787132 6.238435 43 H 11.257248 4.795941 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630416 2.244214 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509401 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497860 7.479692 8.880032 10.713772 8.884009 43 H 3.190405 6.905996 8.539506 10.563584 9.380945 41 42 43 41 H 0.000000 42 H 6.534164 0.000000 43 H 6.999197 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196598 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0134165785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000010 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000072 -0.000045 0.000032 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2111 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1150 254. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 0.000000239 -0.000000400 2 9 0.000000754 0.000002030 -0.000000363 3 9 0.000001326 -0.000000198 0.000000648 4 8 -0.000000494 -0.000000113 -0.000000208 5 1 -0.000000548 -0.000000016 -0.000000152 6 7 0.000000757 -0.000000397 0.000000497 7 7 -0.000000098 -0.000000329 0.000000102 8 7 0.000000311 -0.000000572 0.000000349 9 7 -0.000000013 -0.000000164 -0.000000011 10 7 -0.000000522 -0.000000265 -0.000000030 11 6 0.000000298 -0.000000067 0.000000099 12 6 0.000000900 -0.000000717 0.000000417 13 6 0.000000179 -0.000000858 0.000000389 14 6 0.000000058 -0.000000160 0.000000131 15 6 0.000000605 0.000000148 0.000000217 16 6 0.000000322 0.000000934 -0.000000202 17 6 0.000000488 0.000001349 -0.000000307 18 6 0.000001342 0.000001283 0.000000147 19 6 0.000001593 0.000000782 0.000000382 20 6 0.000001210 0.000000189 0.000000256 21 6 0.000000013 -0.000000321 0.000000099 22 6 -0.000000299 -0.000000194 -0.000000239 23 6 -0.000001273 0.000000109 -0.000000626 24 6 -0.000000803 -0.000000143 -0.000000156 25 6 -0.000000680 -0.000000055 -0.000000215 26 6 -0.000001090 0.000000007 -0.000000413 27 6 -0.000001114 0.000000146 -0.000000338 28 6 -0.000000611 -0.000000184 -0.000000096 29 6 -0.000000160 -0.000000381 0.000000223 30 6 -0.000000234 -0.000000290 0.000000009 31 6 -0.000000425 -0.000000386 -0.000000356 32 1 0.000000015 0.000000071 0.000000001 33 1 0.000001224 -0.000000881 0.000000807 34 1 -0.000000172 0.000000904 -0.000000359 35 1 0.000001610 0.000001594 0.000000052 36 1 0.000000357 -0.000000573 0.000000338 37 1 -0.000001675 0.000000297 -0.000000726 38 1 -0.000001566 0.000000168 -0.000000683 39 1 -0.000001464 0.000000112 -0.000000635 40 1 0.000000301 -0.000000519 0.000000267 41 1 0.000000232 -0.000000390 0.000000187 42 1 0.000000592 -0.000000991 0.000000569 43 1 -0.000000152 -0.000001201 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000040 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= 1.82D-12 DEPred=-1.22D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.62792234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53970 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 -0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 0.00000 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0.00001 0.00001 1.18403 D23 2.24967 0.00000 0.00000 0.00001 0.00001 2.24968 D24 0.09447 0.00000 0.00000 0.00001 0.00001 0.09447 D25 -1.97604 0.00000 0.00000 0.00001 0.00001 -1.97603 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14688 0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35766 0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 0.00000 0.00000 0.00000 0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 -0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00000 -0.00000 2.45189 D42 -0.07202 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 0.00000 0.00000 0.00000 -2.35889 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86200 0.00000 0.00000 0.00000 0.00000 -2.86200 D48 0.29381 0.00000 0.00000 -0.00000 -0.00000 0.29381 D49 -0.26756 -0.00000 0.00000 0.00000 0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 0.00000 0.00000 0.00000 2.30849 D52 -0.81888 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00000 -0.00000 0.04938 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05222 D55 -2.50199 -0.00000 0.00000 -0.00000 -0.00000 -2.50200 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 -0.00000 0.00000 -0.00000 -0.00000 1.21320 D58 -2.06715 0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 -0.00002 -0.00002 -0.10105 D76 3.01427 0.00000 0.00000 -0.00002 -0.00002 3.01425 D77 1.23578 -0.00000 0.00000 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-0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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 0.000021 0.000004 NO Predicted change in Energy=-1.335635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714810 5.283731 7.309057 2 9 0 -1.130374 7.886316 3.768912 3 9 0 3.826264 9.716510 3.933262 4 8 0 3.137641 5.680850 4.877203 5 1 0 3.380815 5.430048 3.960011 6 7 0 5.335970 7.391607 0.973731 7 7 0 4.510252 5.992802 2.527548 8 7 0 5.002904 7.110387 3.114390 9 7 0 2.012568 7.549083 8.470224 10 7 0 -0.431792 9.366582 15.445800 11 6 0 4.730249 6.212086 1.245474 12 6 0 5.485311 7.930072 2.170504 13 6 0 4.930808 7.266219 4.557778 14 6 0 3.525318 6.992674 5.056352 15 6 0 2.377719 8.046683 4.914703 16 6 0 1.039998 7.523728 4.556909 17 6 0 0.084626 8.353359 4.103948 18 6 0 0.277544 9.784793 4.203503 19 6 0 1.553424 10.216490 4.185615 20 6 0 2.587020 9.398807 4.376355 21 6 0 3.030339 7.621056 6.288092 22 6 0 2.280731 6.932600 7.358750 23 6 0 1.075164 5.487429 8.887483 24 6 0 1.326169 6.745624 9.353966 25 6 0 0.940856 7.293136 10.667807 26 6 0 0.253404 6.519213 11.609369 27 6 0 -0.101800 7.047221 12.837631 28 6 0 0.228721 8.370366 13.146682 29 6 0 0.915468 9.153483 12.215188 30 6 0 1.265624 8.614962 10.988934 31 6 0 -0.136853 8.921811 14.418782 32 1 0 4.443837 5.496626 0.488050 33 1 0 5.924480 8.890463 2.396134 34 1 0 0.834940 6.468744 4.676331 35 1 0 -0.580576 10.403748 4.459082 36 1 0 3.635161 8.426712 6.690383 37 1 0 0.561135 4.674039 9.376895 38 1 0 -0.009883 5.491669 11.387348 39 1 0 -0.634150 6.439737 13.560168 40 1 0 1.171421 10.179011 12.455077 41 1 0 1.797435 9.215148 10.261714 42 1 0 5.269816 8.266252 4.808505 43 1 0 5.592489 6.534120 5.027353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234610 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845359 4.930349 4.201402 0.000000 5 H 3.743406 5.140097 4.309629 0.981466 0.000000 6 N 7.595545 7.061968 4.055023 4.795460 4.072863 7 N 5.583914 6.078079 4.038549 2.739024 1.908997 8 N 5.634134 6.216717 2.974376 2.937736 2.483906 9 N 2.562965 5.665169 5.345209 4.203081 5.167633 10 N 9.353297 11.791052 12.279741 11.748223 12.726179 11 C 6.835331 6.596794 4.508036 4.001008 3.130698 12 C 6.901052 6.806182 3.008507 4.230458 3.725770 13 C 4.673589 6.143676 2.759341 2.414720 2.476152 14 C 3.357544 4.912389 2.961619 1.379591 1.914326 15 C 3.715681 3.693951 2.418642 2.485167 2.960475 16 C 3.612101 2.337290 3.600071 2.810497 3.196749 17 C 4.727879 1.344100 3.985871 4.130512 4.408098 18 C 5.654180 2.403189 3.559650 5.047413 5.352886 19 C 5.840723 3.578564 2.340825 4.853872 5.128380 20 C 5.127898 4.059018 1.353881 3.791732 4.068722 21 C 2.869856 4.871156 3.251099 2.401358 3.216102 22 C 1.743991 5.043030 4.676836 2.908479 3.875470 23 C 1.715246 6.067851 7.070925 4.513709 5.440524 24 C 2.543586 6.207142 6.667884 4.945360 5.920056 25 C 3.989726 7.227489 7.717021 6.399721 7.376925 26 C 4.706889 8.078154 9.050450 7.371821 8.335446 27 C 6.080716 9.165354 10.091709 8.702263 9.672435 28 C 6.768578 9.488098 9.982060 9.169493 10.147713 29 C 6.299528 8.782412 8.796592 8.416844 9.385620 30 C 4.984011 7.642018 7.586355 7.033258 8.001467 31 C 8.198322 10.746118 11.237614 10.595654 11.573776 32 H 7.349765 6.895397 5.482546 4.583094 3.631661 33 H 7.407203 7.256983 2.729035 4.921767 4.570604 34 H 3.018224 2.587543 4.477517 2.442040 2.841388 35 H 6.293309 2.667598 4.490993 6.025424 6.378040 36 H 3.734813 5.615812 3.049888 3.327898 4.061972 37 H 2.445127 6.680523 8.106831 5.281977 6.153436 38 H 4.432863 8.064143 9.387690 7.233581 8.164923 39 H 6.777194 9.909971 11.104498 9.497169 10.454781 40 H 7.123241 9.273843 8.937753 9.029045 9.979991 41 H 4.917423 7.245297 6.664594 6.578782 7.519676 42 H 5.271267 6.495193 2.225566 3.351894 3.511740 43 H 4.669694 6.972015 3.800552 2.603247 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631427 6.149758 0.000000 10 N 15.703771 14.236833 13.663456 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605107 13 C 3.609055 2.433165 1.453565 4.889107 12.317387 14 C 4.483905 2.892177 2.443018 3.775251 11.368148 15 C 4.971080 3.803239 3.318037 3.608694 10.979049 16 C 5.595713 4.301709 4.237492 4.032440 11.141375 17 C 6.188687 5.257702 5.168527 4.840267 11.398725 18 C 6.461149 5.924850 5.537838 5.119923 11.272413 19 C 5.709976 5.415862 4.763855 5.067913 11.465391 20 C 4.812840 4.326405 3.558921 4.528933 11.473748 21 C 5.797501 4.356953 3.771496 2.408887 9.944689 22 C 7.093211 5.403193 5.045436 1.298976 8.870312 23 C 9.187374 7.245964 7.168664 2.302879 7.767257 24 C 9.312580 7.570014 7.251466 1.377567 6.860779 25 C 10.644334 8.983054 8.578330 2.458343 5.386331 26 C 11.819913 10.043771 9.750483 3.742930 4.826511 27 C 13.055271 11.343749 10.981959 4.878183 3.505835 28 C 13.237171 11.694029 11.181559 5.072068 2.591268 29 C 12.207187 10.805681 10.183610 4.219299 3.506762 30 C 10.879734 9.433895 8.845307 2.835123 4.828024 31 C 14.596668 13.098707 12.549408 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592948 16.201316 33 H 2.148521 3.227035 2.129287 7.348260 14.523177 34 H 5.900864 4.283889 4.497032 4.116742 11.224240 35 H 7.498413 7.007411 6.620399 5.564420 11.036568 36 H 6.053454 4.900908 4.048600 2.563371 9.699525 37 H 10.039790 8.015498 8.055065 3.345831 7.735469 38 H 11.858809 9.958856 9.807657 4.102789 5.627076 39 H 13.963052 12.181270 11.888669 5.843227 3.487546 40 H 12.527346 11.279537 10.552021 4.848000 3.489235 41 H 10.105106 8.806827 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.952997 12.119039 43 H 4.151257 2.777280 2.083056 5.069452 12.363610 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612258 1.516181 0.000000 15 C 4.728994 4.147451 2.693470 1.564603 0.000000 16 C 5.128739 5.061705 3.899322 2.590034 1.480202 17 C 5.859841 5.751937 4.987315 3.820589 2.451459 18 C 6.429678 5.890154 5.302979 4.367072 2.817369 19 C 5.896771 4.974748 4.499925 3.878084 2.432919 20 C 4.954900 3.927219 3.173986 2.670632 1.470328 21 C 5.504806 4.803843 2.594547 1.468690 1.579009 22 C 6.625060 6.179173 3.870355 2.617946 2.687741 23 C 8.502063 8.398435 6.064357 4.790259 4.901981 24 C 8.810226 8.384719 6.022280 4.833920 4.744004 25 C 10.213155 9.657221 7.297458 6.185317 5.977509 26 C 11.293662 10.883728 8.494766 7.339729 7.187798 27 C 12.586670 12.074057 9.691804 8.585294 8.361803 28 C 12.905839 12.177934 9.853833 8.844152 8.514015 29 C 11.980776 11.102967 8.849895 7.920186 7.527302 30 C 10.616612 9.799976 7.524124 6.552371 6.201289 31 C 14.302704 13.513422 11.209887 10.236609 9.869977 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079875 2.880670 4.053929 4.431102 34 H 5.197123 5.480931 4.174465 2.767138 2.219658 35 H 7.490139 6.939139 6.342648 5.371269 3.809837 36 H 5.979199 4.909075 2.751989 2.176829 2.208761 37 H 9.266450 9.315650 7.002665 5.729706 5.880974 38 H 11.218087 11.004235 8.614086 7.404875 7.356894 39 H 13.434296 13.015120 10.615783 9.482711 9.295037 40 H 12.411968 11.377162 9.218713 8.392538 7.928381 41 H 9.945470 8.984404 6.793469 5.917834 5.503868 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181470 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739516 4.074942 3.652118 2.647955 22 C 3.120764 4.175545 4.701420 4.624034 3.882096 23 C 4.785564 5.663650 6.406496 6.685829 6.159128 24 C 4.868172 5.629293 6.071526 6.229800 5.779770 25 C 6.116051 6.703838 6.959566 7.137230 6.835647 26 C 7.166936 7.728126 8.093914 8.394762 8.127380 27 C 8.372642 8.832779 9.065670 9.361699 9.184384 28 C 8.669439 9.043898 9.054470 9.244659 9.139907 29 C 7.830763 8.192845 8.061798 8.124716 8.018826 30 C 6.527836 6.990438 6.956067 6.995203 6.788718 31 C 10.029764 10.332860 10.260038 10.452317 10.416206 32 H 5.678985 6.343372 7.039245 6.656095 5.813235 33 H 5.513174 6.108110 5.996191 4.905785 3.913864 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393328 4.393467 3.716288 2.719981 37 H 5.619813 6.447358 7.277651 7.658510 7.171682 38 H 7.203223 7.825991 8.373838 8.754018 8.435856 39 H 9.221523 9.674642 9.978365 10.340773 10.172240 40 H 8.333598 8.617162 8.309205 8.278365 8.238834 41 H 5.998284 6.449378 6.271880 6.162889 5.940928 42 H 4.301860 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953694 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723065 6.622631 5.703383 4.228931 32 H 6.336534 7.344901 9.049780 9.480735 10.914476 33 H 5.013460 6.460471 8.788295 8.611401 9.788184 34 H 2.957258 3.082345 4.330645 4.711502 6.048854 35 H 4.911961 5.352012 6.820733 6.401363 7.109074 36 H 1.084771 2.124515 4.474396 3.905403 4.936008 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149337 6.477269 6.206921 7.349712 43 H 3.055405 4.069636 6.033440 6.079951 7.350409 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928502 13.250635 13.647950 12.780758 11.405859 33 H 11.075542 12.195838 12.177292 11.026024 9.778397 34 H 6.957568 8.235226 8.702328 8.003042 6.681370 35 H 8.179960 9.038562 8.959018 7.997406 7.017633 36 H 6.266678 7.325062 7.300055 6.200677 4.911994 37 H 2.912612 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629500 9.736897 9.744160 8.637504 7.372438 43 H 8.475198 9.679290 9.902793 8.966636 7.654549 31 32 33 34 35 31 C 0.000000 32 H 15.059214 0.000000 33 H 13.464205 4.165480 0.000000 34 H 10.093428 5.613452 6.080086 0.000000 35 H 10.079120 8.068065 6.990104 4.187498 0.000000 36 H 8.614021 6.907120 4.888417 3.966268 5.163315 37 H 6.629584 9.734659 9.760877 5.038972 7.636619 38 H 4.579474 11.774140 11.296478 6.834191 8.512056 39 H 2.673053 14.055451 13.177912 9.004534 9.927035 40 H 2.673625 13.260587 11.199744 8.624859 8.188769 41 H 4.594424 10.786814 8.888491 6.298066 6.382652 42 H 11.046232 5.198020 2.576385 4.787132 6.238435 43 H 11.257236 4.795943 3.547659 4.770929 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630408 2.244216 0.000000 39 H 8.328808 4.695335 2.451467 0.000000 40 H 6.509398 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788842 4.289260 4.949275 2.476241 42 H 2.497861 7.479696 8.880018 10.713757 8.884005 43 H 3.190408 6.906007 8.539486 10.563564 9.380947 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999206 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196595 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0133263372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000034 0.000022 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1936 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2826 104. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000994 0.000000025 -0.000000520 2 9 0.000000427 0.000001941 -0.000000475 3 9 0.000001383 -0.000000284 0.000000559 4 8 -0.000000713 -0.000000071 -0.000000022 5 1 -0.000000439 -0.000000062 -0.000000304 6 7 0.000000696 -0.000000409 0.000000430 7 7 0.000000025 -0.000000304 0.000000090 8 7 0.000000326 -0.000000634 0.000000249 9 7 -0.000000496 -0.000000326 0.000000037 10 7 -0.000000493 -0.000000273 -0.000000075 11 6 0.000000203 -0.000000233 0.000000114 12 6 0.000000873 -0.000000521 0.000000741 13 6 0.000000325 -0.000000857 0.000000348 14 6 0.000000247 -0.000000228 -0.000000093 15 6 0.000000280 0.000000134 0.000000065 16 6 0.000000361 0.000000797 -0.000000189 17 6 0.000001036 0.000001548 -0.000000053 18 6 0.000001322 0.000001198 0.000000087 19 6 0.000001482 0.000000606 0.000000328 20 6 0.000001243 0.000000421 0.000000411 21 6 -0.000000016 -0.000000236 0.000000113 22 6 -0.000000329 -0.000000011 0.000000146 23 6 -0.000001257 0.000000167 -0.000000288 24 6 -0.000000554 0.000000114 -0.000000465 25 6 -0.000000720 -0.000000190 -0.000000259 26 6 -0.000001170 0.000000045 -0.000000434 27 6 -0.000001202 -0.000000332 -0.000000681 28 6 -0.000000513 -0.000000167 -0.000000284 29 6 0.000000095 -0.000000342 -0.000000196 30 6 -0.000000101 -0.000000189 0.000000066 31 6 -0.000000637 -0.000000149 0.000000216 32 1 0.000000039 0.000000104 -0.000000022 33 1 0.000001235 -0.000000894 0.000000702 34 1 -0.000000149 0.000001032 -0.000000368 35 1 0.000001592 0.000001646 0.000000107 36 1 0.000000429 -0.000000597 0.000000335 37 1 -0.000001617 0.000000266 -0.000000738 38 1 -0.000001639 0.000000254 -0.000000671 39 1 -0.000001589 0.000000099 -0.000000588 40 1 0.000000380 -0.000000456 0.000000337 41 1 0.000000252 -0.000000459 0.000000332 42 1 0.000000628 -0.000001040 0.000000574 43 1 -0.000000249 -0.000001134 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000098 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= -9.09D-12 DEPred=-1.34D-11 R= 6.81D-01 Trust test= 6.81D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.17277062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26275 0.73725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 0.00000 -0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 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-0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 -0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 -0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 0.00000 1.96042 A19 1.87456 0.00000 -0.00000 0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 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3.05222 D55 -2.50200 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 -0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00000 0.00001 1.21320 D58 -2.06715 0.00000 0.00000 0.00000 0.00000 -2.06715 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68276 D73 2.75475 0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 0.00000 -0.24312 D75 -0.10105 -0.00000 0.00002 -0.00000 0.00001 -0.10103 D76 3.01425 0.00000 0.00001 0.00000 0.00001 3.01427 D77 1.23576 -0.00000 0.00001 -0.00000 0.00001 1.23577 D78 -1.93213 0.00000 0.00001 0.00000 0.00001 -1.93211 D79 -2.69642 -0.00000 0.00002 -0.00000 0.00001 -2.69641 D80 0.41888 0.00000 0.00001 -0.00000 0.00001 0.41889 D81 0.00602 0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13148 -0.00000 -0.00003 -0.00000 -0.00003 -3.13151 D86 0.01013 -0.00000 -0.00003 -0.00000 -0.00003 0.01010 D87 0.01007 -0.00000 -0.00003 -0.00000 -0.00003 0.01004 D88 -3.13150 -0.00000 -0.00003 0.00000 -0.00003 -3.13153 D89 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D91 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D107 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000022 0.000004 NO Predicted change in Energy=-4.941118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714844 5.283721 7.309067 2 9 0 -1.130379 7.886314 3.768950 3 9 0 3.826259 9.716510 3.933255 4 8 0 3.137649 5.680849 4.877201 5 1 0 3.380821 5.430047 3.960009 6 7 0 5.335951 7.391610 0.973718 7 7 0 4.510250 5.992801 2.527541 8 7 0 5.002901 7.110389 3.114379 9 7 0 2.012579 7.549082 8.470224 10 7 0 -0.431829 9.366594 15.445781 11 6 0 4.730237 6.212086 1.245465 12 6 0 5.485297 7.930076 2.170490 13 6 0 4.930812 7.266221 4.557768 14 6 0 3.525326 6.992674 5.056350 15 6 0 2.377725 8.046681 4.914708 16 6 0 1.040001 7.523725 4.556925 17 6 0 0.084624 8.353357 4.103975 18 6 0 0.277541 9.784790 4.203532 19 6 0 1.553421 10.216488 4.185632 20 6 0 2.587020 9.398805 4.376361 21 6 0 3.030353 7.621053 6.288093 22 6 0 2.280751 6.932595 7.358754 23 6 0 1.075192 5.487420 8.887491 24 6 0 1.326184 6.745620 9.353969 25 6 0 0.940860 7.293135 10.667805 26 6 0 0.253380 6.519222 11.609353 27 6 0 -0.101835 7.047233 12.837611 28 6 0 0.228705 8.370372 13.146671 29 6 0 0.915480 9.153479 12.215190 30 6 0 1.265646 8.614956 10.988940 31 6 0 -0.136881 8.921820 14.418766 32 1 0 4.443823 5.496625 0.488043 33 1 0 5.924463 8.890469 2.396117 34 1 0 0.834945 6.468741 4.676347 35 1 0 -0.580576 10.403745 4.459121 36 1 0 3.635176 8.426710 6.690382 37 1 0 0.561172 4.674028 9.376906 38 1 0 -0.009925 5.491684 11.387325 39 1 0 -0.634209 6.439757 13.560138 40 1 0 1.171447 10.179002 12.455086 41 1 0 1.797479 9.215134 10.261730 42 1 0 5.269820 8.266254 4.808493 43 1 0 5.592497 6.534123 5.027339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140105 4.309628 0.981466 0.000000 6 N 7.595542 7.061974 4.055020 4.795458 4.072861 7 N 5.583912 6.078091 4.038550 2.739024 1.908996 8 N 5.634131 6.216724 2.974376 2.937736 2.483905 9 N 2.562965 5.665147 5.345210 4.203081 5.167633 10 N 9.353297 11.790996 12.279740 11.748224 12.726180 11 C 6.835329 6.596805 4.508035 4.001007 3.130696 12 C 6.901049 6.806185 3.008503 4.230456 3.725768 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960477 16 C 3.612107 2.337290 3.600070 2.810498 3.196754 17 C 4.727885 1.344100 3.985871 4.130513 4.408104 18 C 5.654185 2.403189 3.559650 5.047413 5.352890 19 C 5.840726 3.578564 2.340826 4.853871 5.128383 20 C 5.127901 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043023 4.676839 2.908478 3.875471 23 C 1.715246 6.067841 7.070928 4.513708 5.440523 24 C 2.543586 6.207119 6.667885 4.945360 5.920056 25 C 3.989726 7.227454 7.717022 6.399721 7.376925 26 C 4.706889 8.078097 9.050448 7.371821 8.335446 27 C 6.080715 9.165292 10.091706 8.702263 9.672435 28 C 6.768577 9.488049 9.982060 9.169494 10.147714 29 C 6.299528 8.782381 8.796595 8.416845 9.385620 30 C 4.984011 7.641997 7.586359 7.033258 8.001467 31 C 8.198321 10.746065 11.237614 10.595655 11.573777 32 H 7.349763 6.895411 5.482545 4.583093 3.631660 33 H 7.407199 7.256983 2.729029 4.921766 4.570602 34 H 3.018230 2.587543 4.477516 2.442041 2.841392 35 H 6.293313 2.667598 4.490993 6.025424 6.378044 36 H 3.734812 5.615809 3.049893 3.327898 4.061972 37 H 2.445127 6.680516 8.106834 5.281975 6.153434 38 H 4.432862 8.064075 9.387684 7.233582 8.164923 39 H 6.777194 9.909898 11.104493 9.497170 10.454781 40 H 7.123241 9.273822 8.937758 9.029045 9.979991 41 H 4.917423 7.245295 6.664602 6.578782 7.519677 42 H 5.271264 6.495195 2.225568 3.351894 3.511740 43 H 4.669687 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149761 0.000000 10 N 15.703772 14.236837 13.663463 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203581 14.605112 13 C 3.609055 2.433165 1.453565 4.889111 12.317398 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971078 3.803242 3.318038 3.608688 10.979037 16 C 5.595713 4.301715 4.237495 4.032427 11.141348 17 C 6.188691 5.257712 5.168532 4.840248 11.398681 18 C 6.461154 5.924859 5.537843 5.119903 11.272367 19 C 5.709978 5.415869 4.763858 5.067900 11.465360 20 C 4.812840 4.326409 3.558923 4.528927 11.473733 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245963 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578333 2.458343 5.386331 26 C 11.819912 10.043773 9.750488 3.742930 4.826511 27 C 13.055270 11.343752 10.981965 4.878183 3.505835 28 C 13.237171 11.694032 11.181564 5.072068 2.591268 29 C 12.207188 10.805683 10.183613 4.219299 3.506762 30 C 10.879734 9.433897 8.845309 2.835123 4.828024 31 C 14.596669 13.098710 12.549415 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348261 14.523184 34 H 5.900864 4.283895 4.497034 4.116730 11.224214 35 H 7.498418 7.007420 6.620404 5.564396 11.036507 36 H 6.053454 4.900909 4.048601 2.563375 9.699532 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858807 9.958859 9.807663 4.102789 5.627077 39 H 13.963051 12.181273 11.888676 5.843227 3.487547 40 H 12.527348 11.279540 10.552024 4.848000 3.489235 41 H 10.105107 8.806828 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953002 12.119053 43 H 4.151258 2.777278 2.083056 5.069459 12.363629 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128743 5.061704 3.899323 2.590035 1.480202 17 C 5.859850 5.751939 4.987317 3.820590 2.451459 18 C 6.429687 5.890156 5.302981 4.367072 2.817369 19 C 5.896777 4.974749 4.499926 3.878084 2.432918 20 C 4.954903 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064357 4.790259 4.901979 24 C 8.810225 8.384719 6.022284 4.833920 4.743999 25 C 10.213154 9.657223 7.297464 6.185318 5.977502 26 C 11.293660 10.883731 8.494777 7.339730 7.187784 27 C 12.586669 12.074060 9.691816 8.585296 8.361788 28 C 12.905839 12.177937 9.853842 8.844154 8.514004 29 C 11.980777 11.102970 8.849901 7.920187 7.527297 30 C 10.616613 9.799978 7.524127 6.552372 6.201286 31 C 14.302705 13.513427 11.209897 10.236611 9.869966 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197126 5.480930 4.174466 2.767139 2.219658 35 H 7.490148 6.939141 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176830 2.208760 37 H 9.266448 9.315647 7.002664 5.729706 5.880974 38 H 11.218085 11.004238 8.614099 7.404877 7.356877 39 H 13.434295 13.015125 10.615797 9.482713 9.295020 40 H 12.411970 11.377164 9.218717 8.392540 7.928379 41 H 9.945471 8.984405 6.793469 5.917834 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647955 22 C 3.120760 4.175539 4.701413 4.624030 3.882095 23 C 4.785559 5.663642 6.406489 6.685825 6.159127 24 C 4.868160 5.629274 6.071507 6.229788 5.779764 25 C 6.116033 6.703810 6.959537 7.137211 6.835638 26 C 7.166907 7.728081 8.093869 8.394731 8.127365 27 C 8.372611 8.832731 9.065620 9.361666 9.184367 28 C 8.669415 9.043860 9.054429 9.244632 9.139894 29 C 7.830749 8.192822 8.061773 8.124700 8.018820 30 C 6.527827 6.990421 6.956049 6.995192 6.788715 31 C 10.029738 10.332819 10.259994 10.452288 10.416192 32 H 5.678991 6.343382 7.039256 6.656102 5.813239 33 H 5.513171 6.108109 5.996189 4.905782 3.913860 34 H 1.081342 2.107693 3.395650 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478787 4.393325 4.393463 3.716286 2.719981 37 H 5.619810 6.447353 7.277646 7.658508 7.171683 38 H 7.203187 7.825937 8.373785 8.753981 8.435836 39 H 9.221487 9.674586 9.978307 10.340734 10.172219 40 H 8.333590 8.617147 8.309188 8.278355 8.238832 41 H 5.998286 6.449378 6.271880 6.162891 5.940932 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344900 9.049778 9.480733 10.914474 33 H 5.013459 6.460471 8.788294 8.611402 9.788186 34 H 2.957257 3.082341 4.330640 4.711489 6.048836 35 H 4.911957 5.352003 6.820724 6.401339 7.109037 36 H 1.084771 2.124516 4.474397 3.905406 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206927 7.349720 43 H 3.055405 4.069636 6.033440 6.079957 7.350420 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928498 13.250631 13.647948 12.780758 11.405859 33 H 11.075546 12.195844 12.177298 11.026028 9.778399 34 H 6.957539 8.235196 8.702305 8.003029 6.681360 35 H 8.179903 9.038499 8.958965 7.997372 7.017609 36 H 6.266685 7.325069 7.300061 6.200681 4.911996 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629513 9.736911 9.744172 8.637511 7.372443 43 H 8.475217 9.679310 9.902809 8.966644 7.654553 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464211 4.165480 0.000000 34 H 10.093403 5.613457 6.080083 0.000000 35 H 10.079063 8.068078 6.990102 4.187498 0.000000 36 H 8.614028 6.907121 4.888417 3.966267 5.163309 37 H 6.629583 9.734656 9.760876 5.038968 7.636613 38 H 4.579474 11.774134 11.296483 6.834155 8.511991 39 H 2.673054 14.055446 13.177918 9.004499 9.926962 40 H 2.673625 13.260589 11.199747 8.624851 8.188745 41 H 4.594424 10.786816 8.888491 6.298067 6.382649 42 H 11.046245 5.198020 2.576386 4.787132 6.238434 43 H 11.257254 4.795942 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630415 2.244214 0.000000 39 H 8.328816 4.695334 2.451466 0.000000 40 H 6.509401 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476241 42 H 2.497861 7.479696 8.880032 10.713773 8.884010 43 H 3.190408 6.906006 8.539510 10.563589 9.380951 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196602 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0138252603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000035 -0.000022 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 1212. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001075 0.000000180 -0.000000459 2 9 0.000000534 0.000001965 -0.000000467 3 9 0.000001396 -0.000000235 0.000000591 4 8 -0.000000556 -0.000000069 -0.000000142 5 1 -0.000000504 -0.000000044 -0.000000210 6 7 0.000000790 -0.000000392 0.000000491 7 7 -0.000000077 -0.000000346 0.000000063 8 7 0.000000365 -0.000000558 0.000000347 9 7 -0.000000203 -0.000000188 -0.000000057 10 7 -0.000000463 -0.000000313 -0.000000100 11 6 0.000000227 -0.000000174 0.000000108 12 6 0.000000866 -0.000000616 0.000000519 13 6 0.000000229 -0.000000813 0.000000386 14 6 0.000000017 -0.000000331 0.000000085 15 6 0.000000409 0.000000248 0.000000083 16 6 0.000000364 0.000000859 -0.000000160 17 6 0.000000839 0.000001379 -0.000000130 18 6 0.000001327 0.000001250 0.000000067 19 6 0.000001543 0.000000770 0.000000324 20 6 0.000001178 0.000000212 0.000000442 21 6 0.000000107 -0.000000244 0.000000157 22 6 -0.000000356 -0.000000154 -0.000000118 23 6 -0.000001253 0.000000131 -0.000000514 24 6 -0.000000731 -0.000000091 -0.000000249 25 6 -0.000000700 -0.000000107 -0.000000237 26 6 -0.000001172 0.000000023 -0.000000411 27 6 -0.000001094 -0.000000050 -0.000000476 28 6 -0.000000556 -0.000000212 -0.000000189 29 6 -0.000000095 -0.000000366 0.000000033 30 6 -0.000000158 -0.000000217 0.000000056 31 6 -0.000000558 -0.000000224 -0.000000040 32 1 0.000000035 0.000000092 -0.000000014 33 1 0.000001233 -0.000000906 0.000000758 34 1 -0.000000157 0.000001017 -0.000000393 35 1 0.000001585 0.000001631 0.000000079 36 1 0.000000401 -0.000000613 0.000000355 37 1 -0.000001639 0.000000291 -0.000000727 38 1 -0.000001563 0.000000200 -0.000000664 39 1 -0.000001483 0.000000092 -0.000000597 40 1 0.000000321 -0.000000488 0.000000290 41 1 0.000000212 -0.000000406 0.000000231 42 1 0.000000614 -0.000001013 0.000000571 43 1 -0.000000198 -0.000001170 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000019 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= -3.09D-11 DEPred=-4.94D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.37659181D-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: 0.84995 0.15005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 0.00000 -0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 -0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 -0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 -0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 -0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 -0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 -0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 -0.00000 0.00000 0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 -0.00000 0.00000 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2.75475 -0.00000 0.00000 -0.00000 0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 0.00000 0.00000 -0.24312 D75 -0.10103 -0.00000 -0.00000 -0.00000 -0.00000 -0.10104 D76 3.01427 -0.00000 -0.00000 -0.00000 -0.00000 3.01426 D77 1.23577 -0.00000 -0.00000 -0.00000 -0.00000 1.23577 D78 -1.93211 -0.00000 -0.00000 -0.00000 -0.00000 -1.93212 D79 -2.69641 0.00000 -0.00000 -0.00000 -0.00000 -2.69641 D80 0.41889 -0.00000 -0.00000 -0.00000 -0.00000 0.41889 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D84 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D85 -3.13151 0.00000 0.00000 -0.00000 0.00000 -3.13151 D86 0.01010 0.00000 0.00000 -0.00000 0.00000 0.01011 D87 0.01004 0.00000 0.00000 -0.00000 0.00000 0.01004 D88 -3.13153 0.00000 0.00000 -0.00000 0.00000 -3.13153 D89 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 -0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-1.290670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714838 5.283723 7.309065 2 9 0 -1.130378 7.886313 3.768942 3 9 0 3.826260 9.716510 3.933257 4 8 0 3.137648 5.680849 4.877202 5 1 0 3.380820 5.430047 3.960010 6 7 0 5.335952 7.391611 0.973720 7 7 0 4.510252 5.992801 2.527543 8 7 0 5.002902 7.110389 3.114381 9 7 0 2.012578 7.549082 8.470224 10 7 0 -0.431823 9.366592 15.445784 11 6 0 4.730239 6.212086 1.245467 12 6 0 5.485298 7.930077 2.170492 13 6 0 4.930812 7.266221 4.557770 14 6 0 3.525325 6.992674 5.056351 15 6 0 2.377724 8.046681 4.914708 16 6 0 1.040001 7.523725 4.556922 17 6 0 0.084625 8.353357 4.103970 18 6 0 0.277542 9.784790 4.203526 19 6 0 1.553421 10.216488 4.185629 20 6 0 2.587020 9.398806 4.376360 21 6 0 3.030351 7.621054 6.288093 22 6 0 2.280748 6.932596 7.358753 23 6 0 1.075187 5.487422 8.887489 24 6 0 1.326182 6.745621 9.353969 25 6 0 0.940860 7.293135 10.667805 26 6 0 0.253383 6.519221 11.609356 27 6 0 -0.101831 7.047231 12.837614 28 6 0 0.228707 8.370371 13.146673 29 6 0 0.915480 9.153479 12.215191 30 6 0 1.265644 8.614956 10.988940 31 6 0 -0.136876 8.921818 14.418769 32 1 0 4.443825 5.496625 0.488044 33 1 0 5.924464 8.890470 2.396119 34 1 0 0.834945 6.468741 4.676344 35 1 0 -0.580576 10.403745 4.459113 36 1 0 3.635174 8.426710 6.690382 37 1 0 0.561165 4.674030 9.376904 38 1 0 -0.009920 5.491683 11.387328 39 1 0 -0.634201 6.439754 13.560142 40 1 0 1.171446 10.179002 12.455086 41 1 0 1.797474 9.215136 10.261728 42 1 0 5.269820 8.266254 4.808496 43 1 0 5.592496 6.534122 5.027341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234615 0.000000 3 F 5.958505 5.286291 0.000000 4 O 2.845357 4.930350 4.201402 0.000000 5 H 3.743405 5.140103 4.309628 0.981466 0.000000 6 N 7.595542 7.061970 4.055020 4.795458 4.072861 7 N 5.583913 6.078089 4.038550 2.739024 1.908997 8 N 5.634132 6.216722 2.974376 2.937736 2.483905 9 N 2.562965 5.665152 5.345209 4.203081 5.167633 10 N 9.353297 11.791007 12.279739 11.748224 12.726180 11 C 6.835329 6.596802 4.508035 4.001007 3.130696 12 C 6.901049 6.806183 3.008503 4.230456 3.725768 13 C 4.673586 6.143678 2.759342 2.414721 2.476151 14 C 3.357543 4.912390 2.961619 1.379591 1.914327 15 C 3.715683 3.693951 2.418642 2.485166 2.960477 16 C 3.612106 2.337290 3.600070 2.810497 3.196753 17 C 4.727884 1.344100 3.985871 4.130513 4.408103 18 C 5.654184 2.403188 3.559650 5.047413 5.352889 19 C 5.840726 3.578564 2.340826 4.853871 5.128383 20 C 5.127900 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871155 3.251101 2.401358 3.216102 22 C 1.743991 5.043024 4.676838 2.908478 3.875471 23 C 1.715246 6.067843 7.070927 4.513708 5.440523 24 C 2.543586 6.207124 6.667885 4.945360 5.920056 25 C 3.989726 7.227461 7.717021 6.399721 7.376925 26 C 4.706889 8.078107 9.050447 7.371821 8.335446 27 C 6.080715 9.165303 10.091706 8.702263 9.672435 28 C 6.768577 9.488058 9.982059 9.169493 10.147714 29 C 6.299528 8.782389 8.796594 8.416844 9.385620 30 C 4.984011 7.642003 7.586358 7.033258 8.001467 31 C 8.198321 10.746075 11.237613 10.595655 11.573777 32 H 7.349764 6.895407 5.482546 4.583093 3.631660 33 H 7.407200 7.256980 2.729028 4.921766 4.570602 34 H 3.018228 2.587543 4.477516 2.442040 2.841391 35 H 6.293312 2.667598 4.490993 6.025424 6.378043 36 H 3.734812 5.615810 3.049891 3.327898 4.061972 37 H 2.445127 6.680517 8.106833 5.281976 6.153435 38 H 4.432862 8.064086 9.387684 7.233582 8.164923 39 H 6.777194 9.909910 11.104493 9.497170 10.454781 40 H 7.123241 9.273829 8.937757 9.029045 9.979991 41 H 4.917423 7.245299 6.664601 6.578782 7.519677 42 H 5.271265 6.495195 2.225568 3.351894 3.511740 43 H 4.669688 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149760 0.000000 10 N 15.703771 14.236837 13.663462 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889110 12.317397 14 C 4.483904 2.892178 2.443018 3.775252 11.368150 15 C 4.971078 3.803243 3.318038 3.608689 10.979039 16 C 5.595712 4.301715 4.237494 4.032429 11.141353 17 C 6.188688 5.257711 5.168530 4.840252 11.398690 18 C 6.461151 5.924857 5.537841 5.119908 11.272376 19 C 5.709976 5.415868 4.763858 5.067903 11.465366 20 C 4.812839 4.326409 3.558923 4.528928 11.473735 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251467 1.377567 6.860779 25 C 10.644333 8.983056 8.578333 2.458343 5.386331 26 C 11.819912 10.043773 9.750487 3.742930 4.826511 27 C 13.055270 11.343751 10.981964 4.878183 3.505835 28 C 13.237171 11.694032 11.181563 5.072068 2.591268 29 C 12.207187 10.805683 10.183613 4.219299 3.506762 30 C 10.879734 9.433897 8.845309 2.835123 4.828024 31 C 14.596669 13.098710 12.549414 6.472229 1.157401 32 H 2.150056 2.100038 3.132802 8.592948 16.201314 33 H 2.148521 3.227035 2.129287 7.348261 14.523183 34 H 5.900863 4.283894 4.497033 4.116732 11.224218 35 H 7.498415 7.007419 6.620402 5.564402 11.036520 36 H 6.053454 4.900909 4.048601 2.563374 9.699531 37 H 10.039788 8.015497 8.055064 3.345832 7.735468 38 H 11.858807 9.958858 9.807662 4.102789 5.627077 39 H 13.963050 12.181273 11.888675 5.843227 3.487547 40 H 12.527347 11.279540 10.552024 4.848000 3.489235 41 H 10.105106 8.806829 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953001 12.119051 43 H 4.151258 2.777278 2.083056 5.069458 12.363626 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728995 4.147449 2.693470 1.564603 0.000000 16 C 5.128742 5.061703 3.899323 2.590035 1.480202 17 C 5.859847 5.751936 4.987317 3.820590 2.451459 18 C 6.429684 5.890154 5.302981 4.367072 2.817369 19 C 5.896775 4.974747 4.499926 3.878084 2.432919 20 C 4.954903 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687741 23 C 8.502061 8.398434 6.064358 4.790259 4.901979 24 C 8.810225 8.384719 6.022283 4.833920 4.744000 25 C 10.213154 9.657222 7.297463 6.185318 5.977503 26 C 11.293660 10.883730 8.494775 7.339730 7.187786 27 C 12.586669 12.074059 9.691814 8.585295 8.361790 28 C 12.905839 12.177936 9.853841 8.844153 8.514006 29 C 11.980777 11.102969 8.849900 7.920187 7.527298 30 C 10.616613 9.799977 7.524127 6.552371 6.201286 31 C 14.302705 13.513426 11.209896 10.236611 9.869968 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197125 5.480929 4.174465 2.767139 2.219658 35 H 7.490146 6.939139 6.342648 5.371268 3.809837 36 H 5.979200 4.909074 2.751990 2.176829 2.208760 37 H 9.266448 9.315648 7.002665 5.729706 5.880974 38 H 11.218085 11.004237 8.614097 7.404877 7.356879 39 H 13.434295 13.015124 10.615795 9.482713 9.295022 40 H 12.411970 11.377164 9.218716 8.392539 7.928380 41 H 9.945471 8.984404 6.793468 5.917834 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074940 3.652116 2.647955 22 C 3.120760 4.175540 4.701415 4.624032 3.882095 23 C 4.785560 5.663643 6.406491 6.685826 6.159127 24 C 4.868162 5.629278 6.071512 6.229791 5.779765 25 C 6.116036 6.703816 6.959543 7.137215 6.835640 26 C 7.166911 7.728089 8.093877 8.394737 8.127367 27 C 8.372615 8.832739 9.065629 9.361672 9.184369 28 C 8.669419 9.043867 9.054438 9.244638 9.139896 29 C 7.830752 8.192827 8.061779 8.124704 8.018821 30 C 6.527829 6.990426 6.956055 6.995195 6.788716 31 C 10.029743 10.332827 10.260003 10.452294 10.416195 32 H 5.678990 6.343380 7.039253 6.656101 5.813239 33 H 5.513170 6.108107 5.996187 4.905780 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393326 4.393464 3.716287 2.719981 37 H 5.619811 6.447354 7.277647 7.658508 7.171682 38 H 7.203192 7.825946 8.373793 8.753987 8.435839 39 H 9.221492 9.674595 9.978317 10.340740 10.172222 40 H 8.333593 8.617152 8.309194 8.278359 8.238833 41 H 5.998288 6.449381 6.271883 6.162893 5.940932 42 H 4.301861 5.233564 5.253074 4.242994 2.943948 43 H 4.682501 5.873574 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344901 9.049778 9.480733 10.914474 33 H 5.013459 6.460470 8.788294 8.611402 9.788186 34 H 2.957257 3.082341 4.330641 4.711491 6.048839 35 H 4.911958 5.352006 6.820726 6.401345 7.109045 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477271 6.206926 7.349719 43 H 3.055405 4.069636 6.033440 6.079956 7.350418 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250632 13.647949 12.780758 11.405860 33 H 11.075545 12.195842 12.177296 11.026027 9.778398 34 H 6.957543 8.235201 8.702309 8.003031 6.681362 35 H 8.179914 9.038510 8.958976 7.997380 7.017616 36 H 6.266684 7.325068 7.300060 6.200680 4.911996 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629511 9.736909 9.744170 8.637510 7.372442 43 H 8.475214 9.679308 9.902806 8.966643 7.654552 31 32 33 34 35 31 C 0.000000 32 H 15.059212 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093407 5.613456 6.080083 0.000000 35 H 10.079074 8.068074 6.990100 4.187498 0.000000 36 H 8.614027 6.907121 4.888417 3.966267 5.163311 37 H 6.629583 9.734657 9.760876 5.038969 7.636614 38 H 4.579475 11.774135 11.296482 6.834160 8.512002 39 H 2.673054 14.055447 13.177917 9.004504 9.926975 40 H 2.673625 13.260589 11.199746 8.624853 8.188753 41 H 4.594424 10.786816 8.888491 6.298068 6.382654 42 H 11.046243 5.198020 2.576386 4.787132 6.238435 43 H 11.257252 4.795942 3.547662 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630414 2.244214 0.000000 39 H 8.328815 4.695334 2.451466 0.000000 40 H 6.509400 6.336589 4.950424 4.296916 0.000000 41 H 4.093076 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880030 10.713771 8.884009 43 H 3.190408 6.906006 8.539506 10.563586 9.380950 41 42 43 41 H 0.000000 42 H 6.534165 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196601 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137429853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3276 2674. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001022 0.000000242 -0.000000410 2 9 0.000000528 0.000001971 -0.000000432 3 9 0.000001392 -0.000000205 0.000000591 4 8 -0.000000531 -0.000000069 -0.000000165 5 1 -0.000000512 -0.000000027 -0.000000178 6 7 0.000000755 -0.000000413 0.000000539 7 7 -0.000000116 -0.000000411 0.000000062 8 7 0.000000391 -0.000000527 0.000000391 9 7 -0.000000192 -0.000000120 -0.000000141 10 7 -0.000000488 -0.000000321 -0.000000153 11 6 0.000000276 -0.000000067 0.000000071 12 6 0.000000877 -0.000000667 0.000000393 13 6 0.000000197 -0.000000828 0.000000433 14 6 -0.000000019 -0.000000297 0.000000101 15 6 0.000000435 0.000000239 0.000000102 16 6 0.000000371 0.000000888 -0.000000177 17 6 0.000000828 0.000001332 -0.000000160 18 6 0.000001318 0.000001312 0.000000125 19 6 0.000001594 0.000000760 0.000000364 20 6 0.000001147 0.000000173 0.000000338 21 6 0.000000067 -0.000000280 0.000000169 22 6 -0.000000309 -0.000000195 -0.000000202 23 6 -0.000001201 0.000000085 -0.000000540 24 6 -0.000000823 -0.000000139 -0.000000184 25 6 -0.000000683 -0.000000087 -0.000000206 26 6 -0.000001190 0.000000039 -0.000000440 27 6 -0.000001138 -0.000000056 -0.000000466 28 6 -0.000000558 -0.000000238 -0.000000228 29 6 -0.000000061 -0.000000331 0.000000051 30 6 -0.000000125 -0.000000272 0.000000060 31 6 -0.000000555 -0.000000191 0.000000059 32 1 0.000000024 0.000000092 0.000000005 33 1 0.000001231 -0.000000903 0.000000780 34 1 -0.000000163 0.000000997 -0.000000390 35 1 0.000001591 0.000001625 0.000000085 36 1 0.000000395 -0.000000623 0.000000345 37 1 -0.000001639 0.000000287 -0.000000717 38 1 -0.000001589 0.000000203 -0.000000681 39 1 -0.000001507 0.000000114 -0.000000607 40 1 0.000000328 -0.000000499 0.000000304 41 1 0.000000241 -0.000000404 0.000000224 42 1 0.000000610 -0.000001001 0.000000564 43 1 -0.000000177 -0.000001190 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000039 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= 3.55D-11 DEPred=-1.29D-12 R=-2.75D+01 Trust test=-2.75D+01 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.17541370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60323 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 -0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 -0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 -0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 -0.00000 0.00000 0.00000 0.00000 -0.81198 D6 1.73867 0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 -0.00000 0.00000 0.00000 0.00000 2.95992 D8 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87345 0.00000 0.00000 0.00000 0.00000 -0.87344 D21 -3.02865 0.00000 0.00000 0.00000 0.00000 -3.02865 D22 1.18403 0.00000 0.00000 0.00000 0.00000 1.18403 D23 2.24968 0.00000 0.00000 0.00000 0.00000 2.24968 D24 0.09447 0.00000 0.00000 0.00000 0.00000 0.09447 D25 -1.97603 0.00000 0.00000 0.00000 0.00000 -1.97603 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14688 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66592 0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 0.00000 0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85158 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00001 0.00001 3.05223 D55 -2.50199 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20269 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00002 0.00002 -0.10102 D76 3.01426 0.00000 0.00000 0.00002 0.00002 3.01428 D77 1.23577 -0.00000 0.00000 0.00002 0.00002 1.23579 D78 -1.93212 0.00000 0.00000 0.00002 0.00002 -1.93210 D79 -2.69641 -0.00000 0.00000 0.00002 0.00002 -2.69640 D80 0.41889 0.00000 0.00000 0.00002 0.00002 0.41891 D81 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13151 -0.00000 0.00000 -0.00004 -0.00004 -3.13155 D86 0.01011 -0.00000 0.00000 -0.00004 -0.00004 0.01007 D87 0.01004 -0.00000 0.00000 -0.00004 -0.00004 0.01001 D88 -3.13153 -0.00000 0.00000 -0.00004 -0.00004 -3.13156 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.318896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714889 5.283707 7.309080 2 9 0 -1.130386 7.886313 3.769005 3 9 0 3.826254 9.716508 3.933246 4 8 0 3.137660 5.680846 4.877199 5 1 0 3.380826 5.430046 3.960004 6 7 0 5.335928 7.391617 0.973701 7 7 0 4.510242 5.992804 2.527528 8 7 0 5.002897 7.110391 3.114364 9 7 0 2.012595 7.549077 8.470225 10 7 0 -0.431884 9.366614 15.445751 11 6 0 4.730218 6.212091 1.245451 12 6 0 5.485284 7.930081 2.170473 13 6 0 4.930819 7.266221 4.557754 14 6 0 3.525337 6.992671 5.056347 15 6 0 2.377733 8.046676 4.914717 16 6 0 1.040006 7.523721 4.556947 17 6 0 0.084622 8.353355 4.104015 18 6 0 0.277540 9.784788 4.203576 19 6 0 1.553420 10.216485 4.185660 20 6 0 2.587021 9.398803 4.376370 21 6 0 3.030374 7.621048 6.288095 22 6 0 2.280777 6.932587 7.358759 23 6 0 1.075229 5.487408 8.887500 24 6 0 1.326205 6.745614 9.353971 25 6 0 0.940867 7.293134 10.667801 26 6 0 0.253354 6.519232 11.609335 27 6 0 -0.101876 7.047248 12.837587 28 6 0 0.228681 8.370381 13.146654 29 6 0 0.915489 9.153477 12.215188 30 6 0 1.265670 8.614949 10.988944 31 6 0 -0.136921 8.921835 14.418743 32 1 0 4.443798 5.496631 0.488030 33 1 0 5.924451 8.890474 2.396097 34 1 0 0.834952 6.468737 4.676368 35 1 0 -0.580573 10.403741 4.459181 36 1 0 3.635199 8.426703 6.690381 37 1 0 0.561217 4.674012 9.376919 38 1 0 -0.009968 5.491700 11.387299 39 1 0 -0.634276 6.439781 13.560102 40 1 0 1.171469 10.178995 12.455090 41 1 0 1.797527 9.215119 10.261745 42 1 0 5.269828 8.266254 4.808478 43 1 0 5.592508 6.534123 5.027319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234623 0.000000 3 F 5.958510 5.286291 0.000000 4 O 2.845355 4.930354 4.201402 0.000000 5 H 3.743403 5.140113 4.309626 0.981466 0.000000 6 N 7.595540 7.061987 4.055014 4.795458 4.072861 7 N 5.583910 6.078102 4.038546 2.739024 1.908996 8 N 5.634129 6.216733 2.974374 2.937736 2.483905 9 N 2.562965 5.665115 5.345212 4.203082 5.167634 10 N 9.353297 11.790911 12.279737 11.748226 12.726181 11 C 6.835328 6.596819 4.508029 4.001007 3.130696 12 C 6.901048 6.806197 3.008500 4.230457 3.725768 13 C 4.673581 6.143683 2.759344 2.414721 2.476151 14 C 3.357542 4.912392 2.961620 1.379591 1.914327 15 C 3.715688 3.693951 2.418643 2.485166 2.960477 16 C 3.612113 2.337290 3.600069 2.810499 3.196757 17 C 4.727890 1.344100 3.985870 4.130515 4.408110 18 C 5.654189 2.403189 3.559650 5.047414 5.352895 19 C 5.840730 3.578564 2.340826 4.853871 5.128385 20 C 5.127905 4.059019 1.353881 3.791732 4.068724 21 C 2.869855 4.871150 3.251107 2.401358 3.216102 22 C 1.743991 5.043011 4.676842 2.908478 3.875470 23 C 1.715246 6.067823 7.070931 4.513708 5.440522 24 C 2.543585 6.207083 6.667887 4.945361 5.920056 25 C 3.989726 7.227402 7.717022 6.399722 7.376926 26 C 4.706889 8.078021 9.050444 7.371823 8.335447 27 C 6.080715 9.165208 10.091702 8.702265 9.672436 28 C 6.768577 9.487976 9.982058 9.169495 10.147715 29 C 6.299528 8.782329 8.796597 8.416846 9.385621 30 C 4.984011 7.641957 7.586363 7.033259 8.001467 31 C 8.198322 10.745985 11.237611 10.595657 11.573778 32 H 7.349762 6.895426 5.482539 4.583093 3.631660 33 H 7.407198 7.256993 2.729027 4.921766 4.570602 34 H 3.018237 2.587544 4.477515 2.442042 2.841396 35 H 6.293315 2.667599 4.490994 6.025424 6.378049 36 H 3.734810 5.615804 3.049900 3.327898 4.061972 37 H 2.445127 6.680501 8.106837 5.281974 6.153433 38 H 4.432862 8.063989 9.387679 7.233584 8.164924 39 H 6.777194 9.909801 11.104487 9.497172 10.454782 40 H 7.123241 9.273780 8.937763 9.029046 9.979992 41 H 4.917423 7.245279 6.664610 6.578782 7.519677 42 H 5.271260 6.495198 2.225572 3.351895 3.511739 43 H 4.669679 6.972021 3.800556 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631430 6.149763 0.000000 10 N 15.703773 14.236842 13.663472 7.611628 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320800 2.198008 1.339970 7.203583 14.605119 13 C 3.609055 2.433165 1.453566 4.889117 12.317414 14 C 4.483904 2.892178 2.443018 3.775254 11.368154 15 C 4.971079 3.803243 3.318039 3.608680 10.979019 16 C 5.595717 4.301719 4.237499 4.032408 11.141308 17 C 6.188701 5.257720 5.168539 4.840220 11.398616 18 C 6.461164 5.924867 5.537849 5.119874 11.272295 19 C 5.709985 5.415873 4.763863 5.067880 11.465311 20 C 4.812841 4.326410 3.558924 4.528918 11.473710 21 C 5.797500 4.356954 3.771496 2.408888 9.944691 22 C 7.093209 5.403193 5.045437 1.298976 8.870313 23 C 9.187371 7.245963 7.168664 2.302879 7.767257 24 C 9.312579 7.570016 7.251470 1.377567 6.860779 25 C 10.644333 8.983058 8.578338 2.458343 5.386331 26 C 11.819913 10.043776 9.750495 3.742930 4.826512 27 C 13.055270 11.343755 10.981974 4.878183 3.505836 28 C 13.237172 11.694035 11.181572 5.072068 2.591269 29 C 12.207189 10.805686 10.183619 4.219299 3.506762 30 C 10.879735 9.433899 8.845313 2.835123 4.828024 31 C 14.596671 13.098715 12.549423 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201310 33 H 2.148521 3.227035 2.129288 7.348265 14.523194 34 H 5.900868 4.283898 4.497037 4.116713 11.224177 35 H 7.498430 7.007428 6.620410 5.564360 11.036415 36 H 6.053454 4.900909 4.048601 2.563380 9.699541 37 H 10.039786 8.015495 8.055064 3.345832 7.735469 38 H 11.858807 9.958862 9.807672 4.102790 5.627077 39 H 13.963051 12.181278 11.888686 5.843228 3.487547 40 H 12.527349 11.279542 10.552029 4.848000 3.489235 41 H 10.105107 8.806829 8.111062 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953009 12.119071 43 H 4.151259 2.777279 2.083056 5.069468 12.363657 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728995 4.147450 2.693470 1.564602 0.000000 16 C 5.128747 5.061708 3.899325 2.590036 1.480202 17 C 5.859860 5.751947 4.987320 3.820591 2.451459 18 C 6.429697 5.890165 5.302983 4.367072 2.817368 19 C 5.896782 4.974754 4.499926 3.878083 2.432917 20 C 4.954904 3.927219 3.173987 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579008 22 C 6.625059 6.179172 3.870356 2.617946 2.687738 23 C 8.502060 8.398434 6.064359 4.790259 4.901977 24 C 8.810224 8.384721 6.022289 4.833921 4.743991 25 C 10.213154 9.657226 7.297473 6.185320 5.977490 26 C 11.293660 10.883736 8.494790 7.339733 7.187767 27 C 12.586669 12.074066 9.691831 8.585298 8.361769 28 C 12.905839 12.177943 9.853855 8.844156 8.513988 29 C 11.980778 11.102974 8.849909 7.920189 7.527286 30 C 10.616613 9.799981 7.524133 6.552373 6.201278 31 C 14.302705 13.513434 11.209912 10.236614 9.869949 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079874 2.880671 4.053928 4.431100 34 H 5.197130 5.480933 4.174467 2.767139 2.219657 35 H 7.490160 6.939150 6.342649 5.371267 3.809836 36 H 5.979200 4.909075 2.751989 2.176830 2.208760 37 H 9.266447 9.315647 7.002664 5.729706 5.880973 38 H 11.218084 11.004244 8.614115 7.404880 7.356857 39 H 13.434294 13.015132 10.615815 9.482717 9.294998 40 H 12.411971 11.377168 9.218724 8.392541 7.928372 41 H 9.945472 8.984406 6.793469 5.917835 5.503872 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892272 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639680 3.739510 4.074934 3.652112 2.647955 22 C 3.120754 4.175528 4.701403 4.624023 3.882093 23 C 4.785551 5.663628 6.406475 6.685816 6.159125 24 C 4.868141 5.629245 6.071478 6.229769 5.779756 25 C 6.116006 6.703769 6.959493 7.137182 6.835625 26 C 7.166868 7.728021 8.093807 8.394689 8.127344 27 C 8.372569 8.832665 9.065551 9.361619 9.184344 28 C 8.669379 9.043802 9.054368 9.244590 9.139874 29 C 7.830725 8.192781 8.061728 8.124670 8.018807 30 C 6.527808 6.990390 6.956015 6.995169 6.788706 31 C 10.029700 10.332756 10.259927 10.452242 10.416171 32 H 5.678995 6.343393 7.039267 6.656108 5.813239 33 H 5.513175 6.108117 5.996198 4.905788 3.913862 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159585 3.324217 36 H 3.478785 4.393320 4.393457 3.716282 2.719981 37 H 5.619805 6.447342 7.277635 7.658502 7.171682 38 H 7.203142 7.825870 8.373717 8.753935 8.435812 39 H 9.221439 9.674510 9.978229 10.340680 10.172192 40 H 8.333572 8.617114 8.309151 8.278331 8.238823 41 H 5.998281 6.449365 6.271865 6.162883 5.940932 42 H 4.301862 5.233566 5.253074 4.242993 2.943948 43 H 4.682503 5.873577 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622631 5.703384 4.228931 32 H 6.336535 7.344900 9.049776 9.480731 10.914472 33 H 5.013460 6.460472 8.788295 8.611406 9.788192 34 H 2.957256 3.082335 4.330632 4.711471 6.048811 35 H 4.911950 5.351989 6.820706 6.401302 7.108982 36 H 1.084771 2.124517 4.474398 3.905410 4.936018 37 H 4.931793 3.482961 1.079515 2.208454 2.944539 38 H 6.307113 4.853123 2.725191 2.737166 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930400 6.143477 5.894738 4.629145 3.402318 41 H 4.455431 3.724353 4.038079 2.672948 2.143075 42 H 2.760564 4.149340 6.477273 6.206933 7.349730 43 H 3.055404 4.069637 6.033442 6.079966 7.350435 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783047 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433868 2.452933 3.718193 32 H 11.928494 13.250627 13.647945 12.780756 11.405858 33 H 11.075554 12.195852 12.177306 11.026034 9.778404 34 H 6.957502 8.235157 8.702273 8.003007 6.681344 35 H 8.179826 9.038411 8.958886 7.997312 7.017563 36 H 6.266693 7.325078 7.300069 6.200687 4.912001 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865535 3.390805 2.144232 1.082541 42 H 8.629528 9.736928 9.744187 8.637521 7.372451 43 H 8.475242 9.679338 9.902832 8.966659 7.654563 31 32 33 34 35 31 C 0.000000 32 H 15.059209 0.000000 33 H 13.464221 4.165480 0.000000 34 H 10.093368 5.613461 6.080087 0.000000 35 H 10.078975 8.068090 6.990110 4.187499 0.000000 36 H 8.614037 6.907120 4.888418 3.966266 5.163300 37 H 6.629583 9.734654 9.760876 5.038963 7.636598 38 H 4.579475 11.774130 11.296491 6.834112 8.511907 39 H 2.673054 14.055441 13.177929 9.004454 9.926863 40 H 2.673625 13.260588 11.199753 8.624834 8.188695 41 H 4.594425 10.786816 8.888493 6.298063 6.382627 42 H 11.046262 5.198020 2.576386 4.787133 6.238433 43 H 11.257281 4.795943 3.547662 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630424 2.244213 0.000000 39 H 8.328826 4.695334 2.451466 0.000000 40 H 6.509405 6.336590 4.950424 4.296916 0.000000 41 H 4.093077 4.788844 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880049 10.713793 8.884019 43 H 3.190407 6.906006 8.539539 10.563622 9.380962 41 42 43 41 H 0.000000 42 H 6.534167 0.000000 43 H 6.999202 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196614 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0146093354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000050 -0.000032 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2613 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3110 2927. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001156 -0.000000120 -0.000000529 2 9 0.000000630 0.000001962 -0.000000458 3 9 0.000001358 -0.000000244 0.000000617 4 8 -0.000000446 -0.000000118 -0.000000296 5 1 -0.000000554 -0.000000032 -0.000000141 6 7 0.000000897 -0.000000285 0.000000169 7 7 0.000000064 -0.000000048 0.000000051 8 7 0.000000302 -0.000000709 0.000000306 9 7 -0.000000353 -0.000000277 0.000000177 10 7 -0.000000457 -0.000000322 -0.000000052 11 6 0.000000092 -0.000000394 0.000000380 12 6 0.000000773 -0.000000721 0.000000803 13 6 0.000000201 -0.000000764 0.000000179 14 6 -0.000000076 -0.000000383 0.000000168 15 6 0.000000654 0.000000324 0.000000062 16 6 0.000000185 0.000000962 -0.000000176 17 6 0.000000726 0.000001337 -0.000000166 18 6 0.000001461 0.000001317 0.000000058 19 6 0.000001510 0.000000733 0.000000320 20 6 0.000001120 0.000000262 0.000000432 21 6 0.000000306 -0.000000180 0.000000064 22 6 -0.000000511 -0.000000096 0.000000108 23 6 -0.000001185 0.000000311 -0.000000547 24 6 -0.000000613 0.000000096 -0.000000364 25 6 -0.000000666 -0.000000082 -0.000000281 26 6 -0.000001107 0.000000084 -0.000000585 27 6 -0.000001089 0.000000128 -0.000000296 28 6 -0.000000616 -0.000000209 -0.000000044 29 6 -0.000000162 -0.000000340 0.000000167 30 6 -0.000000196 -0.000000448 -0.000000016 31 6 -0.000000474 -0.000000312 -0.000000314 32 1 0.000000037 0.000000076 -0.000000072 33 1 0.000001254 -0.000000842 0.000000790 34 1 -0.000000176 0.000000893 -0.000000405 35 1 0.000001595 0.000001596 0.000000057 36 1 0.000000396 -0.000000589 0.000000421 37 1 -0.000001630 0.000000283 -0.000000739 38 1 -0.000001553 0.000000183 -0.000000661 39 1 -0.000001455 0.000000103 -0.000000605 40 1 0.000000309 -0.000000530 0.000000288 41 1 0.000000203 -0.000000413 0.000000211 42 1 0.000000582 -0.000001007 0.000000592 43 1 -0.000000179 -0.000001187 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000063 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= 1.32D-11 DEPred=-1.32D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.43862259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60323 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08120 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 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0.00000 1.18403 D23 2.24968 0.00000 0.00000 0.00000 0.00000 2.24968 D24 0.09447 0.00000 0.00000 0.00000 0.00000 0.09447 D25 -1.97603 0.00000 0.00000 0.00000 0.00000 -1.97603 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 -0.00000 0.00000 0.00000 0.00000 1.14688 D31 -1.35766 -0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00000 0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 -0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 -0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 -0.00000 0.00000 0.00000 0.00000 1.54332 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00001 -0.00001 2.45189 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09912 0.00000 0.00000 0.00000 0.00000 0.09913 D44 2.67043 -0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00000 0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86201 D48 0.29380 0.00000 0.00000 0.00000 0.00000 0.29381 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26756 D50 2.88826 -0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30848 D52 -0.81889 -0.00000 0.00000 0.00000 0.00000 -0.81889 D53 0.04939 -0.00000 0.00000 -0.00001 -0.00001 0.04938 D54 3.05223 -0.00000 0.00000 -0.00001 -0.00001 3.05222 D55 -2.50199 0.00000 0.00000 -0.00001 -0.00001 -2.50199 D56 0.50084 -0.00000 0.00000 -0.00000 -0.00000 0.50084 D57 1.21321 -0.00000 0.00000 -0.00001 -0.00001 1.21320 D58 -2.06714 -0.00000 0.00000 -0.00001 -0.00001 -2.06715 D59 -0.20896 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20269 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10102 -0.00000 0.00000 -0.00002 -0.00002 -0.10104 D76 3.01428 -0.00000 0.00000 -0.00003 -0.00003 3.01426 D77 1.23579 -0.00000 0.00000 -0.00002 -0.00002 1.23577 D78 -1.93210 -0.00000 0.00000 -0.00003 -0.00003 -1.93212 D79 -2.69640 0.00000 0.00000 -0.00002 -0.00002 -2.69642 D80 0.41891 -0.00000 0.00000 -0.00002 -0.00002 0.41888 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D85 -3.13155 0.00000 0.00000 0.00004 0.00004 -3.13150 D86 0.01007 0.00000 0.00000 0.00004 0.00004 0.01011 D87 0.01001 0.00000 0.00000 0.00004 0.00004 0.01005 D88 -3.13156 0.00000 0.00000 0.00004 0.00004 -3.13152 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.863039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714826 5.283727 7.309062 2 9 0 -1.130376 7.886309 3.768928 3 9 0 3.826260 9.716511 3.933258 4 8 0 3.137647 5.680850 4.877203 5 1 0 3.380820 5.430048 3.960011 6 7 0 5.335959 7.391610 0.973725 7 7 0 4.510253 5.992802 2.527546 8 7 0 5.002903 7.110389 3.114385 9 7 0 2.012573 7.549083 8.470224 10 7 0 -0.431808 9.366587 15.445792 11 6 0 4.730243 6.212086 1.245470 12 6 0 5.485303 7.930076 2.170497 13 6 0 4.930810 7.266222 4.557774 14 6 0 3.525323 6.992674 5.056352 15 6 0 2.377722 8.046681 4.914705 16 6 0 1.040000 7.523724 4.556916 17 6 0 0.084625 8.353355 4.103959 18 6 0 0.277540 9.784788 4.203515 19 6 0 1.553420 10.216487 4.185622 20 6 0 2.587018 9.398806 4.376357 21 6 0 3.030346 7.621056 6.288093 22 6 0 2.280741 6.932598 7.358752 23 6 0 1.075177 5.487426 8.887487 24 6 0 1.326176 6.745623 9.353968 25 6 0 0.940858 7.293136 10.667806 26 6 0 0.253386 6.519220 11.609359 27 6 0 -0.101823 7.047229 12.837619 28 6 0 0.228714 8.370369 13.146677 29 6 0 0.915482 9.153479 12.215193 30 6 0 1.265642 8.614957 10.988940 31 6 0 -0.136865 8.921815 14.418775 32 1 0 4.443831 5.496625 0.488047 33 1 0 5.924469 8.890469 2.396125 34 1 0 0.834944 6.468740 4.676338 35 1 0 -0.580579 10.403742 4.459097 36 1 0 3.635167 8.426712 6.690383 37 1 0 0.561153 4.674034 9.376901 38 1 0 -0.009916 5.491681 11.387332 39 1 0 -0.634190 6.439751 13.560148 40 1 0 1.171447 10.179002 12.455088 41 1 0 1.797469 9.215138 10.261727 42 1 0 5.269817 8.266255 4.808500 43 1 0 5.592494 6.534124 5.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234612 0.000000 3 F 5.958504 5.286291 0.000000 4 O 2.845358 4.930349 4.201402 0.000000 5 H 3.743406 5.140099 4.309629 0.981466 0.000000 6 N 7.595543 7.061967 4.055021 4.795459 4.072862 7 N 5.583914 6.078083 4.038549 2.739024 1.908997 8 N 5.634133 6.216719 2.974376 2.937736 2.483905 9 N 2.562965 5.665160 5.345209 4.203081 5.167633 10 N 9.353297 11.791030 12.279740 11.748223 12.726179 11 C 6.835330 6.596796 4.508035 4.001007 3.130696 12 C 6.901051 6.806181 3.008504 4.230457 3.725769 13 C 4.673588 6.143677 2.759342 2.414721 2.476152 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715682 3.693951 2.418642 2.485166 2.960476 16 C 3.612103 2.337290 3.600070 2.810497 3.196751 17 C 4.727881 1.344100 3.985871 4.130512 4.408100 18 C 5.654181 2.403189 3.559650 5.047413 5.352887 19 C 5.840724 3.578564 2.340825 4.853871 5.128381 20 C 5.127899 4.059019 1.353881 3.791732 4.068723 21 C 2.869856 4.871156 3.251101 2.401358 3.216102 22 C 1.743991 5.043027 4.676837 2.908479 3.875471 23 C 1.715246 6.067846 7.070926 4.513709 5.440523 24 C 2.543586 6.207132 6.667884 4.945360 5.920056 25 C 3.989726 7.227475 7.717021 6.399721 7.376925 26 C 4.706889 8.078124 9.050448 7.371821 8.335446 27 C 6.080715 9.165323 10.091706 8.702263 9.672435 28 C 6.768577 9.488078 9.982060 9.169493 10.147714 29 C 6.299528 8.782405 8.796594 8.416844 9.385620 30 C 4.984011 7.642016 7.586358 7.033258 8.001467 31 C 8.198321 10.746097 11.237614 10.595654 11.573776 32 H 7.349764 6.895400 5.482546 4.583093 3.631660 33 H 7.407201 7.256981 2.729031 4.921766 4.570603 34 H 3.018226 2.587543 4.477516 2.442040 2.841389 35 H 6.293309 2.667598 4.490993 6.025424 6.378041 36 H 3.734813 5.615811 3.049890 3.327899 4.061972 37 H 2.445127 6.680520 8.106832 5.281976 6.153435 38 H 4.432862 8.064103 9.387685 7.233582 8.164924 39 H 6.777194 9.909931 11.104494 9.497169 10.454781 40 H 7.123241 9.273845 8.937757 9.029045 9.979991 41 H 4.917423 7.245309 6.664599 6.578782 7.519676 42 H 5.271266 6.495194 2.225567 3.351894 3.511740 43 H 4.669692 6.972016 3.800552 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631428 6.149759 0.000000 10 N 15.703771 14.236835 13.663459 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605109 13 C 3.609055 2.433165 1.453565 4.889109 12.317392 14 C 4.483904 2.892178 2.443018 3.775252 11.368149 15 C 4.971078 3.803240 3.318038 3.608691 10.979044 16 C 5.595711 4.301711 4.237493 4.032434 11.141364 17 C 6.188686 5.257706 5.168528 4.840259 11.398707 18 C 6.461149 5.924853 5.537839 5.119915 11.272394 19 C 5.709975 5.415865 4.763856 5.067908 11.465378 20 C 4.812839 4.326407 3.558922 4.528930 11.473741 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245964 7.168664 2.302879 7.767256 24 C 9.312579 7.570014 7.251466 1.377567 6.860779 25 C 10.644333 8.983055 8.578332 2.458342 5.386331 26 C 11.819912 10.043772 9.750486 3.742930 4.826511 27 C 13.055270 11.343750 10.981963 4.878183 3.505835 28 C 13.237171 11.694030 11.181561 5.072068 2.591268 29 C 12.207187 10.805682 10.183611 4.219299 3.506762 30 C 10.879733 9.433896 8.845307 2.835123 4.828024 31 C 14.596668 13.098708 12.549411 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592947 16.201314 33 H 2.148521 3.227035 2.129287 7.348260 14.523181 34 H 5.900862 4.283891 4.497032 4.116737 11.224229 35 H 7.498412 7.007414 6.620400 5.564410 11.036543 36 H 6.053454 4.900908 4.048601 2.563373 9.699528 37 H 10.039789 8.015497 8.055065 3.345831 7.735468 38 H 11.858808 9.958858 9.807661 4.102789 5.627077 39 H 13.963051 12.181272 11.888673 5.843227 3.487547 40 H 12.527346 11.279538 10.552022 4.848000 3.489235 41 H 10.105106 8.806827 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953000 12.119045 43 H 4.151258 2.777279 2.083056 5.069456 12.363619 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728994 4.147449 2.693470 1.564603 0.000000 16 C 5.128739 5.061703 3.899322 2.590034 1.480202 17 C 5.859843 5.751935 4.987316 3.820589 2.451459 18 C 6.429680 5.890153 5.302980 4.367072 2.817369 19 C 5.896772 4.974746 4.499925 3.878084 2.432919 20 C 4.954901 3.927218 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870356 2.617946 2.687741 23 C 8.502062 8.398434 6.064358 4.790259 4.901980 24 C 8.810225 8.384719 6.022282 4.833920 4.744002 25 C 10.213154 9.657221 7.297461 6.185318 5.977506 26 C 11.293660 10.883730 8.494772 7.339729 7.187790 27 C 12.586669 12.074058 9.691811 8.585295 8.361795 28 C 12.905839 12.177935 9.853837 8.844152 8.514010 29 C 11.980776 11.102967 8.849896 7.920186 7.527301 30 C 10.616612 9.799976 7.524124 6.552371 6.201289 31 C 14.302704 13.513424 11.209892 10.236610 9.869972 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079875 2.880671 4.053928 4.431100 34 H 5.197122 5.480929 4.174465 2.767138 2.219658 35 H 7.490141 6.939138 6.342648 5.371269 3.809837 36 H 5.979200 4.909075 2.751990 2.176830 2.208761 37 H 9.266449 9.315648 7.002665 5.729706 5.880974 38 H 11.218086 11.004237 8.614095 7.404877 7.356883 39 H 13.434295 13.015123 10.615792 9.482712 9.295027 40 H 12.411969 11.377162 9.218713 8.392539 7.928383 41 H 9.945470 8.984403 6.793466 5.917834 5.503874 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181471 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639683 3.739515 4.074941 3.652117 2.647955 22 C 3.120762 4.175542 4.701417 4.624033 3.882095 23 C 4.785561 5.663645 6.406492 6.685826 6.159127 24 C 4.868166 5.629284 6.071518 6.229795 5.779767 25 C 6.116043 6.703826 6.959553 7.137221 6.835643 26 C 7.166920 7.728101 8.093889 8.394745 8.127371 27 C 8.372625 8.832754 9.065644 9.361682 9.184374 28 C 8.669428 9.043882 9.054453 9.244648 9.139901 29 C 7.830760 8.192840 8.061793 8.124713 8.018825 30 C 6.527836 6.990436 6.956066 6.995202 6.788719 31 C 10.029753 10.332843 10.260020 10.452305 10.416200 32 H 5.678986 6.343374 7.039248 6.656097 5.813236 33 H 5.513171 6.108107 5.996188 4.905782 3.913861 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324217 36 H 3.478788 4.393327 4.393466 3.716288 2.719981 37 H 5.619811 6.447355 7.277648 7.658509 7.171682 38 H 7.203201 7.825958 8.373806 8.753996 8.435843 39 H 9.221502 9.674611 9.978333 10.340751 10.172227 40 H 8.333600 8.617164 8.309208 8.278368 8.238837 41 H 5.998292 6.449388 6.271892 6.162899 5.940934 42 H 4.301861 5.233563 5.253073 4.242993 2.943948 43 H 4.682501 5.873573 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049779 9.480733 10.914475 33 H 5.013459 6.460471 8.788294 8.611402 9.788185 34 H 2.957258 3.082343 4.330642 4.711496 6.048846 35 H 4.911960 5.352008 6.820728 6.401352 7.109058 36 H 1.084771 2.124516 4.474396 3.905405 4.936010 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149338 6.477271 6.206924 7.349716 43 H 3.055406 4.069637 6.033441 6.079955 7.350415 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928499 13.250633 13.647949 12.780758 11.405859 33 H 11.075544 12.195841 12.177295 11.026025 9.778397 34 H 6.957552 8.235210 8.702319 8.003039 6.681369 35 H 8.179930 9.038530 8.958996 7.997398 7.017630 36 H 6.266681 7.325066 7.300057 6.200678 4.911994 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629508 9.736905 9.744166 8.637506 7.372439 43 H 8.475210 9.679302 9.902801 8.966638 7.654549 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464208 4.165480 0.000000 34 H 10.093418 5.613452 6.080083 0.000000 35 H 10.079096 8.068068 6.990101 4.187498 0.000000 36 H 8.614024 6.907120 4.888417 3.966268 5.163313 37 H 6.629583 9.734657 9.760877 5.038970 7.636616 38 H 4.579474 11.774136 11.296481 6.834169 8.512017 39 H 2.673054 14.055448 13.177916 9.004515 9.926996 40 H 2.673625 13.260588 11.199744 8.624861 8.188771 41 H 4.594424 10.786815 8.888490 6.298073 6.382665 42 H 11.046238 5.198020 2.576386 4.787132 6.238435 43 H 11.257245 4.795943 3.547661 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328812 4.695334 2.451466 0.000000 40 H 6.509398 6.336589 4.950424 4.296916 0.000000 41 H 4.093074 4.788842 4.289260 4.949275 2.476240 42 H 2.497861 7.479696 8.880027 10.713766 8.884005 43 H 3.190409 6.906008 8.539502 10.563579 9.380945 41 42 43 41 H 0.000000 42 H 6.534162 0.000000 43 H 6.999199 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196599 0.0637307 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0135965988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000058 0.000037 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2422 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2531 1753. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000000973 0.000000397 -0.000000333 2 9 0.000000766 0.000002030 -0.000000337 3 9 0.000001330 -0.000000251 0.000000623 4 8 -0.000000628 -0.000000033 -0.000000051 5 1 -0.000000474 -0.000000051 -0.000000258 6 7 0.000000632 -0.000000514 0.000000584 7 7 -0.000000075 -0.000000396 0.000000153 8 7 0.000000368 -0.000000606 0.000000421 9 7 -0.000000122 -0.000000053 -0.000000348 10 7 -0.000000574 -0.000000205 0.000000046 11 6 0.000000364 0.000000076 -0.000000076 12 6 0.000000883 -0.000000660 0.000000372 13 6 0.000000182 -0.000000867 0.000000443 14 6 0.000000146 -0.000000216 0.000000104 15 6 0.000000578 0.000000228 0.000000218 16 6 0.000000324 0.000000812 -0.000000246 17 6 0.000000450 0.000001612 -0.000000322 18 6 0.000001367 0.000001190 0.000000164 19 6 0.000001476 0.000000619 0.000000425 20 6 0.000001242 0.000000372 0.000000202 21 6 -0.000000042 -0.000000404 0.000000237 22 6 -0.000000196 -0.000000152 -0.000000345 23 6 -0.000001231 -0.000000064 -0.000000507 24 6 -0.000000886 -0.000000307 -0.000000164 25 6 -0.000000693 -0.000000111 -0.000000161 26 6 -0.000001291 -0.000000024 -0.000000228 27 6 -0.000001108 0.000000104 -0.000000499 28 6 -0.000000602 -0.000000135 -0.000000096 29 6 -0.000000140 -0.000000477 0.000000193 30 6 -0.000000076 -0.000000047 0.000000179 31 6 -0.000000388 -0.000000456 -0.000000470 32 1 0.000000012 0.000000095 0.000000024 33 1 0.000001241 -0.000000882 0.000000765 34 1 -0.000000160 0.000000899 -0.000000353 35 1 0.000001641 0.000001600 0.000000091 36 1 0.000000385 -0.000000636 0.000000296 37 1 -0.000001643 0.000000299 -0.000000716 38 1 -0.000001622 0.000000210 -0.000000717 39 1 -0.000001526 0.000000125 -0.000000678 40 1 0.000000353 -0.000000529 0.000000268 41 1 0.000000288 -0.000000409 0.000000213 42 1 0.000000622 -0.000001012 0.000000559 43 1 -0.000000198 -0.000001176 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000100 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= -3.09D-11 DEPred=-1.86D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.02622943D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32240 0.67760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 -0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 -0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 0.00000 -0.00000 2.95667 R22 2.77542 -0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 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1.86995 A3 1.79667 0.00000 0.00000 -0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 -0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 -0.00000 2.12584 A12 1.92641 0.00000 -0.00000 0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 -0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 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0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000025 0.000004 NO Predicted change in Energy=-4.381942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714865 5.283715 7.309073 2 9 0 -1.130381 7.886308 3.768974 3 9 0 3.826255 9.716510 3.933251 4 8 0 3.137656 5.680847 4.877201 5 1 0 3.380826 5.430046 3.960008 6 7 0 5.335937 7.391616 0.973710 7 7 0 4.510248 5.992803 2.527536 8 7 0 5.002899 7.110391 3.114372 9 7 0 2.012587 7.549079 8.470225 10 7 0 -0.431855 9.366604 15.445766 11 6 0 4.730227 6.212090 1.245459 12 6 0 5.485289 7.930081 2.170482 13 6 0 4.930816 7.266222 4.557762 14 6 0 3.525332 6.992672 5.056349 15 6 0 2.377729 8.046678 4.914712 16 6 0 1.040004 7.523721 4.556935 17 6 0 0.084623 8.353353 4.103993 18 6 0 0.277539 9.784786 4.203552 19 6 0 1.553418 10.216485 4.185645 20 6 0 2.587019 9.398803 4.376365 21 6 0 3.030363 7.621051 6.288095 22 6 0 2.280764 6.932591 7.358757 23 6 0 1.075209 5.487415 8.887495 24 6 0 1.326194 6.745617 9.353970 25 6 0 0.940864 7.293135 10.667803 26 6 0 0.253362 6.519230 11.609342 27 6 0 -0.101860 7.047243 12.837597 28 6 0 0.228694 8.370377 13.146663 29 6 0 0.915491 9.153476 12.215192 30 6 0 1.265664 8.614950 10.988945 31 6 0 -0.136899 8.921828 14.418755 32 1 0 4.443811 5.496629 0.488037 33 1 0 5.924454 8.890475 2.396107 34 1 0 0.834950 6.468736 4.676356 35 1 0 -0.580577 10.403739 4.459148 36 1 0 3.635186 8.426707 6.690382 37 1 0 0.561193 4.674021 9.376912 38 1 0 -0.009956 5.491696 11.387308 39 1 0 -0.634251 6.439773 13.560116 40 1 0 1.171470 10.178995 12.455093 41 1 0 1.797513 9.215123 10.261742 42 1 0 5.269823 8.266256 4.808486 43 1 0 5.592504 6.534125 5.027330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234618 0.000000 3 F 5.958508 5.286291 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743405 5.140107 4.309628 0.981466 0.000000 6 N 7.595541 7.061975 4.055016 4.795457 4.072860 7 N 5.583912 6.078094 4.038548 2.739023 1.908996 8 N 5.634131 6.216726 2.974375 2.937736 2.483905 9 N 2.562965 5.665134 5.345211 4.203082 5.167634 10 N 9.353297 11.790959 12.279737 11.748225 12.726181 11 C 6.835328 6.596807 4.508032 4.001007 3.130695 12 C 6.901049 6.806187 3.008501 4.230456 3.725767 13 C 4.673584 6.143680 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612109 2.337290 3.600070 2.810498 3.196754 17 C 4.727886 1.344100 3.985870 4.130514 4.408106 18 C 5.654185 2.403189 3.559650 5.047414 5.352892 19 C 5.840727 3.578564 2.340826 4.853871 5.128384 20 C 5.127902 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871153 3.251104 2.401358 3.216102 22 C 1.743991 5.043018 4.676840 2.908479 3.875471 23 C 1.715246 6.067832 7.070928 4.513709 5.440523 24 C 2.543586 6.207103 6.667885 4.945361 5.920056 25 C 3.989726 7.227431 7.717021 6.399722 7.376926 26 C 4.706889 8.078059 9.050444 7.371823 8.335447 27 C 6.080715 9.165251 10.091702 8.702265 9.672436 28 C 6.768577 9.488017 9.982057 9.169495 10.147714 29 C 6.299528 8.782364 8.796595 8.416845 9.385620 30 C 4.984011 7.641985 7.586361 7.033259 8.001467 31 C 8.198321 10.746030 11.237611 10.595656 11.573777 32 H 7.349763 6.895414 5.482542 4.583092 3.631659 33 H 7.407199 7.256984 2.729027 4.921766 4.570601 34 H 3.018233 2.587544 4.477515 2.442041 2.841393 35 H 6.293312 2.667599 4.490994 6.025424 6.378046 36 H 3.734811 5.615807 3.049896 3.327899 4.061972 37 H 2.445127 6.680508 8.106835 5.281976 6.153435 38 H 4.432862 8.064028 9.387680 7.233584 8.164925 39 H 6.777194 9.909848 11.104488 9.497172 10.454782 40 H 7.123241 9.273812 8.937760 9.029045 9.979991 41 H 4.917423 7.245299 6.664606 6.578782 7.519676 42 H 5.271264 6.495196 2.225570 3.351895 3.511740 43 H 4.669686 6.972019 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631430 6.149762 0.000000 10 N 15.703771 14.236839 13.663467 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605114 13 C 3.609055 2.433165 1.453565 4.889114 12.317406 14 C 4.483903 2.892178 2.443018 3.775253 11.368152 15 C 4.971077 3.803242 3.318038 3.608684 10.979028 16 C 5.595712 4.301716 4.237495 4.032419 11.141330 17 C 6.188692 5.257714 5.168534 4.840236 11.398652 18 C 6.461156 5.924861 5.537845 5.119890 11.272333 19 C 5.709979 5.415870 4.763860 5.067890 11.465336 20 C 4.812839 4.326409 3.558923 4.528922 11.473721 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251469 1.377567 6.860779 25 C 10.644332 8.983057 8.578336 2.458343 5.386331 26 C 11.819912 10.043775 9.750492 3.742930 4.826511 27 C 13.055269 11.343754 10.981970 4.878183 3.505835 28 C 13.237171 11.694033 11.181567 5.072068 2.591268 29 C 12.207187 10.805684 10.183615 4.219299 3.506762 30 C 10.879733 9.433897 8.845310 2.835123 4.828024 31 C 14.596668 13.098712 12.549418 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129288 7.348262 14.523188 34 H 5.900862 4.283894 4.497034 4.116724 11.224199 35 H 7.498420 7.007423 6.620406 5.564379 11.036464 36 H 6.053454 4.900909 4.048601 2.563377 9.699535 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858807 9.958861 9.807669 4.102790 5.627077 39 H 13.963050 12.181276 11.888682 5.843227 3.487547 40 H 12.527347 11.279540 10.552025 4.848000 3.489234 41 H 10.105106 8.806828 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119061 43 H 4.151259 2.777279 2.083056 5.069464 12.363643 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693469 1.564602 0.000000 16 C 5.128742 5.061704 3.899324 2.590035 1.480202 17 C 5.859851 5.751940 4.987318 3.820590 2.451459 18 C 6.429689 5.890158 5.302981 4.367072 2.817369 19 C 5.896778 4.974749 4.499926 3.878084 2.432918 20 C 4.954903 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870357 2.617946 2.687739 23 C 8.502061 8.398434 6.064359 4.790259 4.901978 24 C 8.810224 8.384720 6.022287 4.833921 4.743995 25 C 10.213154 9.657224 7.297468 6.185319 5.977496 26 C 11.293660 10.883734 8.494785 7.339732 7.187775 27 C 12.586669 12.074063 9.691824 8.585297 8.361778 28 C 12.905838 12.177939 9.853848 8.844155 8.513997 29 C 11.980777 11.102970 8.849903 7.920188 7.527293 30 C 10.616612 9.799978 7.524129 6.552372 6.201284 31 C 14.302704 13.513429 11.209904 10.236612 9.869958 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197125 5.480929 4.174466 2.767139 2.219658 35 H 7.490151 6.939143 6.342648 5.371267 3.809836 36 H 5.979200 4.909075 2.751990 2.176830 2.208761 37 H 9.266447 9.315648 7.002666 5.729706 5.880973 38 H 11.218085 11.004241 8.614109 7.404879 7.356865 39 H 13.434294 13.015128 10.615808 9.482715 9.295008 40 H 12.411969 11.377164 9.218718 8.392540 7.928377 41 H 9.945470 8.984404 6.793466 5.917834 5.503875 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739512 4.074936 3.652114 2.647955 22 C 3.120757 4.175534 4.701408 4.624027 3.882094 23 C 4.785555 5.663635 6.406481 6.685819 6.159125 24 C 4.868152 5.629261 6.071493 6.229778 5.779760 25 C 6.116021 6.703791 6.959516 7.137196 6.835631 26 C 7.166887 7.728050 8.093836 8.394708 8.127353 27 C 8.372590 8.832698 9.065584 9.361641 9.184354 28 C 8.669399 9.043834 9.054401 9.244612 9.139884 29 C 7.830741 8.192807 8.061756 8.124688 8.018815 30 C 6.527822 6.990412 6.956038 6.995184 6.788712 31 C 10.029721 10.332790 10.259962 10.452265 10.416181 32 H 5.678990 6.343384 7.039258 6.656103 5.813238 33 H 5.513170 6.108109 5.996190 4.905783 3.913859 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324217 36 H 3.478786 4.393323 4.393460 3.716284 2.719981 37 H 5.619807 6.447347 7.277639 7.658503 7.171681 38 H 7.203162 7.825900 8.373746 8.753954 8.435822 39 H 9.221461 9.674546 9.978264 10.340704 10.172203 40 H 8.333586 8.617138 8.309178 8.278348 8.238829 41 H 5.998290 6.449381 6.271882 6.162894 5.940935 42 H 4.301861 5.233565 5.253073 4.242993 2.943948 43 H 4.682502 5.873576 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914472 33 H 5.013459 6.460471 8.788294 8.611403 9.788188 34 H 2.957257 3.082339 4.330637 4.711482 6.048826 35 H 4.911954 5.351996 6.820713 6.401321 7.109011 36 H 1.084771 2.124516 4.474397 3.905408 4.936015 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206930 7.349725 43 H 3.055405 4.069638 6.033443 6.079963 7.350428 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647946 12.780756 11.405858 33 H 11.075550 12.195847 12.177300 11.026029 9.778400 34 H 6.957521 8.235178 8.702292 8.003022 6.681357 35 H 8.179862 9.038453 8.958928 7.997349 7.017593 36 H 6.266689 7.325073 7.300064 6.200682 4.911997 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629521 9.736920 9.744179 8.637515 7.372445 43 H 8.475232 9.679326 9.902820 8.966650 7.654556 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464214 4.165480 0.000000 34 H 10.093389 5.613455 6.080082 0.000000 35 H 10.079021 8.068081 6.990103 4.187498 0.000000 36 H 8.614031 6.907120 4.888417 3.966267 5.163305 37 H 6.629583 9.734655 9.760876 5.038966 7.636603 38 H 4.579474 11.774132 11.296487 6.834132 8.511943 39 H 2.673054 14.055443 13.177923 9.004476 9.926909 40 H 2.673625 13.260587 11.199747 8.624849 8.188730 41 H 4.594424 10.786815 8.888490 6.298072 6.382649 42 H 11.046253 5.198020 2.576386 4.787132 6.238434 43 H 11.257267 4.795943 3.547662 4.770930 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630420 2.244214 0.000000 39 H 8.328821 4.695334 2.451466 0.000000 40 H 6.509401 6.336590 4.950424 4.296916 0.000000 41 H 4.093074 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880043 10.713784 8.884012 43 H 3.190408 6.906008 8.539529 10.563609 9.380953 41 42 43 41 H 0.000000 42 H 6.534163 0.000000 43 H 6.999198 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196608 0.0637309 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142676183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000039 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2409 1962. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2393 1998. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001099 0.000000046 -0.000000518 2 9 0.000000479 0.000001940 -0.000000483 3 9 0.000001419 -0.000000199 0.000000601 4 8 -0.000000498 -0.000000099 -0.000000191 5 1 -0.000000523 -0.000000029 -0.000000170 6 7 0.000000849 -0.000000338 0.000000422 7 7 -0.000000065 -0.000000281 0.000000036 8 7 0.000000349 -0.000000603 0.000000284 9 7 -0.000000278 -0.000000281 0.000000067 10 7 -0.000000459 -0.000000312 -0.000000059 11 6 0.000000186 -0.000000263 0.000000220 12 6 0.000000849 -0.000000609 0.000000592 13 6 0.000000220 -0.000000791 0.000000343 14 6 -0.000000064 -0.000000330 0.000000097 15 6 0.000000369 0.000000278 0.000000063 16 6 0.000000342 0.000000898 -0.000000136 17 6 0.000000963 0.000001266 -0.000000102 18 6 0.000001361 0.000001345 0.000000054 19 6 0.000001623 0.000000744 0.000000339 20 6 0.000001072 0.000000170 0.000000413 21 6 0.000000150 -0.000000233 0.000000080 22 6 -0.000000396 -0.000000095 -0.000000006 23 6 -0.000001219 0.000000192 -0.000000508 24 6 -0.000000663 0.000000074 -0.000000319 25 6 -0.000000685 -0.000000107 -0.000000264 26 6 -0.000001134 0.000000052 -0.000000505 27 6 -0.000001084 0.000000036 -0.000000377 28 6 -0.000000590 -0.000000186 -0.000000077 29 6 -0.000000129 -0.000000362 0.000000103 30 6 -0.000000177 -0.000000334 0.000000010 31 6 -0.000000511 -0.000000284 -0.000000203 32 1 0.000000041 0.000000088 -0.000000025 33 1 0.000001228 -0.000000910 0.000000766 34 1 -0.000000152 0.000001031 -0.000000396 35 1 0.000001560 0.000001640 0.000000067 36 1 0.000000405 -0.000000603 0.000000380 37 1 -0.000001647 0.000000278 -0.000000731 38 1 -0.000001562 0.000000181 -0.000000666 39 1 -0.000001459 0.000000087 -0.000000597 40 1 0.000000306 -0.000000499 0.000000281 41 1 0.000000191 -0.000000404 0.000000211 42 1 0.000000604 -0.000000999 0.000000581 43 1 -0.000000173 -0.000001195 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000045 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.77D-11 DEPred=-4.38D-11 R= 6.33D-01 Trust test= 6.33D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.42233866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67717 0.32283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 0.00000 3.29566 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 0.00000 -0.00000 2.74684 R13 2.45471 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0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 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=-7.033505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714852 5.283719 7.309070 2 9 0 -1.130379 7.886308 3.768958 3 9 0 3.826257 9.716510 3.933254 4 8 0 3.137653 5.680848 4.877202 5 1 0 3.380824 5.430047 3.960009 6 7 0 5.335944 7.391614 0.973715 7 7 0 4.510249 5.992803 2.527539 8 7 0 5.002901 7.110391 3.114377 9 7 0 2.012583 7.549081 8.470225 10 7 0 -0.431839 9.366599 15.445775 11 6 0 4.730233 6.212089 1.245463 12 6 0 5.485293 7.930080 2.170487 13 6 0 4.930814 7.266222 4.557766 14 6 0 3.525329 6.992673 5.056350 15 6 0 2.377726 8.046679 4.914710 16 6 0 1.040003 7.523721 4.556928 17 6 0 0.084624 8.353353 4.103981 18 6 0 0.277539 9.784786 4.203538 19 6 0 1.553419 10.216485 4.185636 20 6 0 2.587019 9.398804 4.376362 21 6 0 3.030357 7.621052 6.288094 22 6 0 2.280756 6.932594 7.358755 23 6 0 1.075199 5.487418 8.887493 24 6 0 1.326189 6.745619 9.353969 25 6 0 0.940862 7.293135 10.667804 26 6 0 0.253369 6.519227 11.609348 27 6 0 -0.101849 7.047239 12.837604 28 6 0 0.228701 8.370374 13.146668 29 6 0 0.915489 9.153477 12.215193 30 6 0 1.265658 8.614952 10.988944 31 6 0 -0.136888 8.921823 14.418762 32 1 0 4.443817 5.496628 0.488041 33 1 0 5.924459 8.890473 2.396113 34 1 0 0.834948 6.468737 4.676350 35 1 0 -0.580578 10.403740 4.459130 36 1 0 3.635180 8.426709 6.690382 37 1 0 0.561180 4.674025 9.376909 38 1 0 -0.009944 5.491692 11.387315 39 1 0 -0.634232 6.439766 13.560126 40 1 0 1.171464 10.178996 12.455092 41 1 0 1.797500 9.215127 10.261738 42 1 0 5.269821 8.266256 4.808491 43 1 0 5.592500 6.534125 5.027335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234616 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140105 4.309628 0.981466 0.000000 6 N 7.595541 7.061972 4.055018 4.795458 4.072861 7 N 5.583912 6.078090 4.038549 2.739024 1.908996 8 N 5.634132 6.216723 2.974375 2.937736 2.483905 9 N 2.562965 5.665143 5.345210 4.203081 5.167633 10 N 9.353297 11.790983 12.279737 11.748224 12.726180 11 C 6.835329 6.596803 4.508033 4.001007 3.130696 12 C 6.901049 6.806185 3.008502 4.230456 3.725768 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960477 16 C 3.612107 2.337290 3.600070 2.810498 3.196753 17 C 4.727884 1.344100 3.985870 4.130513 4.408104 18 C 5.654184 2.403189 3.559650 5.047413 5.352890 19 C 5.840726 3.578564 2.340826 4.853871 5.128383 20 C 5.127901 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043021 4.676839 2.908479 3.875471 23 C 1.715246 6.067837 7.070927 4.513708 5.440523 24 C 2.543586 6.207113 6.667885 4.945360 5.920056 25 C 3.989726 7.227446 7.717021 6.399722 7.376925 26 C 4.706889 8.078081 9.050445 7.371822 8.335446 27 C 6.080715 9.165275 10.091703 8.702264 9.672436 28 C 6.768577 9.488038 9.982058 9.169494 10.147714 29 C 6.299528 8.782379 8.796595 8.416845 9.385620 30 C 4.984011 7.641997 7.586359 7.033258 8.001467 31 C 8.198321 10.746053 11.237611 10.595655 11.573777 32 H 7.349763 6.895408 5.482544 4.583093 3.631660 33 H 7.407200 7.256982 2.729028 4.921766 4.570602 34 H 3.018230 2.587543 4.477516 2.442041 2.841391 35 H 6.293311 2.667598 4.490994 6.025424 6.378044 36 H 3.734812 5.615809 3.049893 3.327898 4.061972 37 H 2.445127 6.680512 8.106834 5.281976 6.153435 38 H 4.432862 8.064052 9.387681 7.233583 8.164924 39 H 6.777194 9.909875 11.104489 9.497171 10.454782 40 H 7.123241 9.273825 8.937759 9.029045 9.979991 41 H 4.917423 7.245304 6.664604 6.578782 7.519676 42 H 5.271264 6.495195 2.225569 3.351894 3.511740 43 H 4.669687 6.972017 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149761 0.000000 10 N 15.703771 14.236838 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605112 13 C 3.609055 2.433165 1.453565 4.889112 12.317401 14 C 4.483904 2.892178 2.443018 3.775253 11.368151 15 C 4.971077 3.803241 3.318038 3.608687 10.979033 16 C 5.595711 4.301714 4.237494 4.032424 11.141342 17 C 6.188689 5.257711 5.168531 4.840244 11.398671 18 C 6.461152 5.924858 5.537843 5.119899 11.272355 19 C 5.709977 5.415868 4.763858 5.067897 11.465351 20 C 4.812838 4.326408 3.558922 4.528925 11.473728 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578334 2.458343 5.386331 26 C 11.819912 10.043774 9.750490 3.742930 4.826511 27 C 13.055269 11.343753 10.981967 4.878183 3.505835 28 C 13.237171 11.694032 11.181565 5.072068 2.591268 29 C 12.207187 10.805683 10.183613 4.219299 3.506761 30 C 10.879733 9.433897 8.845309 2.835123 4.828024 31 C 14.596668 13.098711 12.549416 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592947 16.201312 33 H 2.148521 3.227035 2.129287 7.348261 14.523185 34 H 5.900862 4.283893 4.497033 4.116728 11.224209 35 H 7.498417 7.007420 6.620403 5.564391 11.036492 36 H 6.053454 4.900909 4.048601 2.563376 9.699533 37 H 10.039787 8.015496 8.055064 3.345832 7.735468 38 H 11.858807 9.958860 9.807666 4.102790 5.627076 39 H 13.963050 12.181274 11.888679 5.843227 3.487547 40 H 12.527347 11.279539 10.552024 4.848000 3.489234 41 H 10.105105 8.806828 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119055 43 H 4.151259 2.777279 2.083056 5.069461 12.363635 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564603 0.000000 16 C 5.128741 5.061703 3.899323 2.590035 1.480202 17 C 5.859848 5.751938 4.987317 3.820590 2.451459 18 C 6.429685 5.890155 5.302981 4.367072 2.817369 19 C 5.896775 4.974748 4.499926 3.878084 2.432918 20 C 4.954902 3.927217 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398434 6.064358 4.790259 4.901978 24 C 8.810224 8.384719 6.022285 4.833920 4.743997 25 C 10.213154 9.657223 7.297466 6.185319 5.977500 26 C 11.293660 10.883732 8.494781 7.339731 7.187780 27 C 12.586669 12.074061 9.691820 8.585296 8.361784 28 C 12.905838 12.177938 9.853845 8.844154 8.514001 29 C 11.980777 11.102969 8.849901 7.920187 7.527296 30 C 10.616612 9.799977 7.524127 6.552371 6.201286 31 C 14.302704 13.513427 11.209900 10.236611 9.869963 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079874 2.880671 4.053928 4.431098 34 H 5.197124 5.480929 4.174466 2.767139 2.219658 35 H 7.490147 6.939141 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266448 9.315648 7.002665 5.729706 5.880973 38 H 11.218085 11.004240 8.614105 7.404879 7.356871 39 H 13.434294 13.015126 10.615802 9.482714 9.295014 40 H 12.411969 11.377163 9.218716 8.392539 7.928380 41 H 9.945470 8.984403 6.793466 5.917834 5.503875 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074938 3.652115 2.647955 22 C 3.120759 4.175537 4.701411 4.624029 3.882094 23 C 4.785557 5.663639 6.406485 6.685822 6.159126 24 C 4.868157 5.629269 6.071502 6.229784 5.779762 25 C 6.116028 6.703804 6.959530 7.137205 6.835636 26 C 7.166898 7.728067 8.093854 8.394721 8.127359 27 C 8.372601 8.832717 9.065605 9.361655 9.184361 28 C 8.669409 9.043851 9.054419 9.244625 9.139890 29 C 7.830748 8.192820 8.061770 8.124698 8.018819 30 C 6.527827 6.990421 6.956049 6.995192 6.788715 31 C 10.029732 10.332809 10.259983 10.452279 10.416188 32 H 5.678988 6.343380 7.039254 6.656100 5.813237 33 H 5.513170 6.108108 5.996189 4.905782 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393324 4.393462 3.716285 2.719981 37 H 5.619809 6.447350 7.277643 7.658506 7.171682 38 H 7.203174 7.825919 8.373766 8.753968 8.435829 39 H 9.221475 9.674567 9.978288 10.340720 10.172211 40 H 8.333592 8.617149 8.309190 8.278357 8.238833 41 H 5.998292 6.449385 6.271887 6.162897 5.940936 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588191 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336534 7.344900 9.049777 9.480732 10.914473 33 H 5.013459 6.460471 8.788294 8.611403 9.788187 34 H 2.957257 3.082340 4.330638 4.711486 6.048832 35 H 4.911956 5.352001 6.820719 6.401333 7.109028 36 H 1.084771 2.124516 4.474397 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206928 7.349722 43 H 3.055405 4.069637 6.033442 6.079960 7.350424 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928497 13.250630 13.647947 12.780757 11.405859 33 H 11.075548 12.195845 12.177298 11.026027 9.778399 34 H 6.957531 8.235188 8.702301 8.003028 6.681361 35 H 8.179885 9.038480 8.958952 7.997368 7.017608 36 H 6.266686 7.325071 7.300062 6.200681 4.911996 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629517 9.736915 9.744174 8.637512 7.372443 43 H 8.475225 9.679318 9.902814 8.966646 7.654553 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093398 5.613454 6.080083 0.000000 35 H 10.079048 8.068075 6.990102 4.187498 0.000000 36 H 8.614029 6.907120 4.888417 3.966267 5.163308 37 H 6.629583 9.734656 9.760876 5.038967 7.636608 38 H 4.579474 11.774133 11.296485 6.834143 8.511968 39 H 2.673054 14.055445 13.177921 9.004488 9.926938 40 H 2.673625 13.260588 11.199746 8.624853 8.188747 41 H 4.594424 10.786816 8.888489 6.298073 6.382657 42 H 11.046248 5.198020 2.576386 4.787132 6.238435 43 H 11.257259 4.795943 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509400 6.336590 4.950424 4.296916 0.000000 41 H 4.093074 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880038 10.713778 8.884009 43 H 3.190408 6.906008 8.539520 10.563599 9.380950 41 42 43 41 H 0.000000 42 H 6.534162 0.000000 43 H 6.999198 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196605 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0140525481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000012 0.000008 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2332 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2819 108. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001066 0.000000090 -0.000000463 2 9 0.000000578 0.000001972 -0.000000438 3 9 0.000001375 -0.000000231 0.000000587 4 8 -0.000000540 -0.000000089 -0.000000185 5 1 -0.000000512 -0.000000034 -0.000000185 6 7 0.000000780 -0.000000371 0.000000414 7 7 -0.000000033 -0.000000275 0.000000076 8 7 0.000000353 -0.000000608 0.000000334 9 7 -0.000000293 -0.000000213 0.000000006 10 7 -0.000000468 -0.000000332 -0.000000160 11 6 0.000000216 -0.000000188 0.000000156 12 6 0.000000844 -0.000000662 0.000000576 13 6 0.000000218 -0.000000816 0.000000344 14 6 0.000000015 -0.000000282 0.000000083 15 6 0.000000494 0.000000221 0.000000087 16 6 0.000000318 0.000000893 -0.000000184 17 6 0.000000760 0.000001379 -0.000000161 18 6 0.000001350 0.000001289 0.000000097 19 6 0.000001549 0.000000737 0.000000346 20 6 0.000001182 0.000000258 0.000000395 21 6 0.000000108 -0.000000266 0.000000130 22 6 -0.000000361 -0.000000117 -0.000000059 23 6 -0.000001205 0.000000166 -0.000000500 24 6 -0.000000709 -0.000000008 -0.000000278 25 6 -0.000000679 -0.000000107 -0.000000234 26 6 -0.000001145 0.000000053 -0.000000514 27 6 -0.000001151 -0.000000117 -0.000000471 28 6 -0.000000566 -0.000000229 -0.000000213 29 6 -0.000000025 -0.000000296 -0.000000008 30 6 -0.000000138 -0.000000342 0.000000014 31 6 -0.000000588 -0.000000153 0.000000144 32 1 0.000000027 0.000000086 -0.000000024 33 1 0.000001235 -0.000000885 0.000000771 34 1 -0.000000161 0.000000960 -0.000000389 35 1 0.000001597 0.000001614 0.000000083 36 1 0.000000405 -0.000000602 0.000000363 37 1 -0.000001638 0.000000285 -0.000000732 38 1 -0.000001592 0.000000210 -0.000000673 39 1 -0.000001512 0.000000105 -0.000000592 40 1 0.000000330 -0.000000487 0.000000312 41 1 0.000000229 -0.000000415 0.000000240 42 1 0.000000606 -0.000001008 0.000000574 43 1 -0.000000187 -0.000001185 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000030 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= 5.50D-11 DEPred=-7.03D-12 R=-7.82D+00 Trust test=-7.82D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.64929968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51646 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 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2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 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2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00001 -0.00001 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 -0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00001 -0.00001 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05223 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 -0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 0.00001 0.00001 -0.10102 D76 3.01427 0.00000 0.00000 0.00001 0.00001 3.01428 D77 1.23577 -0.00000 0.00000 0.00001 0.00001 1.23578 D78 -1.93211 0.00000 0.00000 0.00001 0.00001 -1.93210 D79 -2.69641 -0.00000 0.00000 0.00001 0.00001 -2.69640 D80 0.41889 0.00000 0.00000 0.00001 0.00001 0.41890 D81 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13152 -0.00000 0.00000 -0.00003 -0.00003 -3.13155 D86 0.01009 -0.00000 0.00000 -0.00003 -0.00003 0.01006 D87 0.01003 -0.00000 0.00000 -0.00003 -0.00003 0.01000 D88 -3.13154 -0.00000 0.00000 -0.00003 -0.00003 -3.13157 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.542563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714882 5.283710 7.309078 2 9 0 -1.130384 7.886305 3.768994 3 9 0 3.826252 9.716510 3.933247 4 8 0 3.137662 5.680846 4.877201 5 1 0 3.380830 5.430046 3.960007 6 7 0 5.335926 7.391619 0.973703 7 7 0 4.510247 5.992803 2.527532 8 7 0 5.002898 7.110393 3.114367 9 7 0 2.012594 7.549078 8.470226 10 7 0 -0.431874 9.366612 15.445755 11 6 0 4.730221 6.212091 1.245454 12 6 0 5.485281 7.930084 2.170474 13 6 0 4.930819 7.266224 4.557757 14 6 0 3.525337 6.992672 5.056348 15 6 0 2.377732 8.046676 4.914715 16 6 0 1.040006 7.523718 4.556943 17 6 0 0.084622 8.353349 4.104007 18 6 0 0.277537 9.784783 4.203568 19 6 0 1.553416 10.216483 4.185655 20 6 0 2.587019 9.398802 4.376368 21 6 0 3.030371 7.621049 6.288095 22 6 0 2.280774 6.932589 7.358759 23 6 0 1.075224 5.487411 8.887499 24 6 0 1.326203 6.745616 9.353971 25 6 0 0.940867 7.293135 10.667802 26 6 0 0.253346 6.519236 11.609333 27 6 0 -0.101881 7.047250 12.837585 28 6 0 0.228686 8.370380 13.146657 29 6 0 0.915501 9.153473 12.215194 30 6 0 1.265679 8.614946 10.988949 31 6 0 -0.136914 8.921833 14.418747 32 1 0 4.443804 5.496629 0.488033 33 1 0 5.924445 8.890479 2.396098 34 1 0 0.834954 6.468733 4.676364 35 1 0 -0.580578 10.403735 4.459171 36 1 0 3.635194 8.426706 6.690381 37 1 0 0.561211 4.674015 9.376918 38 1 0 -0.009983 5.491706 11.387294 39 1 0 -0.634287 6.439786 13.560098 40 1 0 1.171489 10.178988 12.455099 41 1 0 1.797542 9.215114 10.261752 42 1 0 5.269826 8.266258 4.808480 43 1 0 5.592509 6.534127 5.027322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234619 0.000000 3 F 5.958509 5.286290 0.000000 4 O 2.845356 4.930353 4.201402 0.000000 5 H 3.743404 5.140111 4.309628 0.981466 0.000000 6 N 7.595540 7.061978 4.055014 4.795456 4.072859 7 N 5.583911 6.078100 4.038548 2.739024 1.908996 8 N 5.634130 6.216729 2.974375 2.937736 2.483904 9 N 2.562965 5.665122 5.345211 4.203082 5.167634 10 N 9.353297 11.790928 12.279736 11.748226 12.726181 11 C 6.835328 6.596813 4.508031 4.001006 3.130695 12 C 6.901047 6.806189 3.008498 4.230455 3.725766 13 C 4.673583 6.143682 2.759344 2.414721 2.476151 14 C 3.357543 4.912392 2.961620 1.379591 1.914327 15 C 3.715686 3.693951 2.418643 2.485166 2.960477 16 C 3.612111 2.337290 3.600069 2.810498 3.196756 17 C 4.727887 1.344100 3.985870 4.130515 4.408109 18 C 5.654185 2.403189 3.559650 5.047414 5.352895 19 C 5.840727 3.578563 2.340826 4.853871 5.128385 20 C 5.127904 4.059019 1.353881 3.791733 4.068725 21 C 2.869856 4.871151 3.251106 2.401358 3.216102 22 C 1.743991 5.043014 4.676841 2.908479 3.875471 23 C 1.715246 6.067825 7.070929 4.513708 5.440523 24 C 2.543586 6.207090 6.667886 4.945361 5.920056 25 C 3.989726 7.227412 7.717021 6.399722 7.376926 26 C 4.706889 8.078026 9.050442 7.371824 8.335447 27 C 6.080715 9.165216 10.091700 8.702266 9.672437 28 C 6.768577 9.487990 9.982057 9.169495 10.147715 29 C 6.299528 8.782349 8.796597 8.416845 9.385620 30 C 4.984011 7.641975 7.586363 7.033259 8.001467 31 C 8.198321 10.746001 11.237610 10.595657 11.573778 32 H 7.349762 6.895420 5.482541 4.583092 3.631659 33 H 7.407198 7.256984 2.729024 4.921765 4.570601 34 H 3.018235 2.587544 4.477515 2.442041 2.841394 35 H 6.293311 2.667599 4.490994 6.025424 6.378048 36 H 3.734811 5.615806 3.049899 3.327899 4.061972 37 H 2.445127 6.680502 8.106836 5.281975 6.153434 38 H 4.432862 8.063987 9.387676 7.233585 8.164925 39 H 6.777193 9.909805 11.104484 9.497173 10.454783 40 H 7.123241 9.273804 8.937763 9.029045 9.979992 41 H 4.917423 7.245301 6.664611 6.578781 7.519676 42 H 5.271263 6.495197 2.225571 3.351895 3.511739 43 H 4.669683 6.972020 3.800555 2.603248 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631431 6.149763 0.000000 10 N 15.703771 14.236841 13.663470 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203582 14.605117 13 C 3.609055 2.433165 1.453566 4.889116 12.317412 14 C 4.483903 2.892178 2.443018 3.775254 11.368153 15 C 4.971076 3.803243 3.318038 3.608681 10.979022 16 C 5.595712 4.301719 4.237497 4.032413 11.141316 17 C 6.188694 5.257719 5.168536 4.840226 11.398628 18 C 6.461158 5.924866 5.537848 5.119879 11.272307 19 C 5.709981 5.415874 4.763862 5.067883 11.465318 20 C 4.812838 4.326411 3.558924 4.528919 11.473713 21 C 5.797499 4.356955 3.771496 2.408888 9.944691 22 C 7.093208 5.403194 5.045437 1.298976 8.870312 23 C 9.187370 7.245964 7.168665 2.302879 7.767256 24 C 9.312578 7.570016 7.251470 1.377567 6.860779 25 C 10.644332 8.983058 8.578337 2.458343 5.386331 26 C 11.819911 10.043777 9.750495 3.742930 4.826512 27 C 13.055269 11.343756 10.981973 4.878183 3.505836 28 C 13.237171 11.694035 11.181570 5.072068 2.591268 29 C 12.207187 10.805685 10.183616 4.219299 3.506762 30 C 10.879733 9.433898 8.845311 2.835123 4.828024 31 C 14.596669 13.098714 12.549422 6.472229 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201310 33 H 2.148521 3.227035 2.129288 7.348263 14.523191 34 H 5.900862 4.283896 4.497034 4.116718 11.224186 35 H 7.498424 7.007428 6.620408 5.564366 11.036430 36 H 6.053454 4.900910 4.048601 2.563379 9.699539 37 H 10.039786 8.015496 8.055064 3.345832 7.735468 38 H 11.858806 9.958863 9.807673 4.102790 5.627077 39 H 13.963050 12.181278 11.888686 5.843227 3.487547 40 H 12.527347 11.279541 10.552026 4.848000 3.489234 41 H 10.105105 8.806828 8.111059 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953008 12.119068 43 H 4.151259 2.777278 2.083056 5.069467 12.363653 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612255 1.516181 0.000000 15 C 4.728994 4.147447 2.693469 1.564602 0.000000 16 C 5.128744 5.061703 3.899324 2.590035 1.480202 17 C 5.859856 5.751941 4.987319 3.820591 2.451459 18 C 6.429694 5.890159 5.302982 4.367072 2.817368 19 C 5.896781 4.974750 4.499926 3.878083 2.432918 20 C 4.954904 3.927216 3.173987 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687739 23 C 8.502060 8.398433 6.064360 4.790259 4.901977 24 C 8.810224 8.384720 6.022289 4.833921 4.743993 25 C 10.213154 9.657224 7.297472 6.185320 5.977492 26 C 11.293659 10.883735 8.494791 7.339733 7.187767 27 C 12.586668 12.074065 9.691831 8.585298 8.361770 28 C 12.905838 12.177941 9.853853 8.844156 8.513991 29 C 11.980777 11.102971 8.849906 7.920188 7.527291 30 C 10.616612 9.799978 7.524130 6.552372 6.201283 31 C 14.302704 13.513431 11.209910 10.236613 9.869952 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431096 34 H 5.197126 5.480928 4.174466 2.767139 2.219658 35 H 7.490157 6.939145 6.342649 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266446 9.315647 7.002666 5.729706 5.880973 38 H 11.218084 11.004243 8.614117 7.404881 7.356855 39 H 13.434294 13.015131 10.615816 9.482717 9.294998 40 H 12.411970 11.377165 9.218719 8.392540 7.928377 41 H 9.945471 8.984403 6.793465 5.917834 5.503878 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739511 4.074934 3.652113 2.647955 22 C 3.120755 4.175530 4.701404 4.624024 3.882093 23 C 4.785552 5.663629 6.406475 6.685815 6.159124 24 C 4.868145 5.629250 6.071482 6.229770 5.779757 25 C 6.116011 6.703776 6.959500 7.137185 6.835626 26 C 7.166870 7.728024 8.093808 8.394690 8.127343 27 C 8.372572 8.832670 9.065555 9.361621 9.184344 28 C 8.669386 9.043813 9.054378 9.244596 9.139877 29 C 7.830735 8.192796 8.061743 8.124680 8.018812 30 C 6.527818 6.990404 6.956029 6.995178 6.788710 31 C 10.029708 10.332768 10.259938 10.452248 10.416173 32 H 5.678992 6.343389 7.039264 6.656107 5.813240 33 H 5.513169 6.108109 5.996190 4.905782 3.913857 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184654 1.088483 2.159584 3.324217 36 H 3.478786 4.393321 4.393458 3.716282 2.719981 37 H 5.619805 6.447342 7.277634 7.658500 7.171681 38 H 7.203141 7.825868 8.373714 8.753932 8.435810 39 H 9.221440 9.674513 9.978230 10.340680 10.172191 40 H 8.333584 8.617132 8.309170 8.278344 8.238829 41 H 5.998294 6.449384 6.271884 6.162896 5.940939 42 H 4.301862 5.233565 5.253074 4.242993 2.943948 43 H 4.682503 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539324 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336535 7.344899 9.049776 9.480731 10.914471 33 H 5.013458 6.460470 8.788294 8.611404 9.788189 34 H 2.957257 3.082337 4.330634 4.711476 6.048817 35 H 4.911950 5.351990 6.820705 6.401306 7.108989 36 H 1.084771 2.124517 4.474398 3.905409 4.936017 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149341 6.477274 6.206932 7.349729 43 H 3.055405 4.069638 6.033444 6.079966 7.350434 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782935 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452623 1.433867 2.452933 3.718193 32 H 11.928494 13.250627 13.647945 12.780756 11.405858 33 H 11.075552 12.195850 12.177302 11.026030 9.778400 34 H 6.957506 8.235162 8.702281 8.003017 6.681354 35 H 8.179828 9.038416 8.958898 7.997331 7.017580 36 H 6.266692 7.325077 7.300067 6.200684 4.911998 37 H 2.912610 4.248312 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402163 3.866782 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629528 9.736927 9.744185 8.637517 7.372447 43 H 8.475243 9.679338 9.902829 8.966653 7.654558 31 32 33 34 35 31 C 0.000000 32 H 15.059209 0.000000 33 H 13.464217 4.165480 0.000000 34 H 10.093377 5.613456 6.080081 0.000000 35 H 10.078989 8.068087 6.990103 4.187499 0.000000 36 H 8.614034 6.907121 4.888417 3.966267 5.163301 37 H 6.629583 9.734654 9.760875 5.038964 7.636596 38 H 4.579475 11.774129 11.296490 6.834112 8.511902 39 H 2.673054 14.055441 13.177927 9.004457 9.926865 40 H 2.673625 13.260588 11.199748 8.624846 8.188719 41 H 4.594424 10.786816 8.888489 6.298075 6.382650 42 H 11.046259 5.198020 2.576386 4.787133 6.238433 43 H 11.257277 4.795943 3.547664 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630425 2.244213 0.000000 39 H 8.328825 4.695333 2.451466 0.000000 40 H 6.509402 6.336590 4.950424 4.296916 0.000000 41 H 4.093073 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479698 8.880051 10.713793 8.884013 43 H 3.190408 6.906009 8.539543 10.563624 9.380954 41 42 43 41 H 0.000000 42 H 6.534161 0.000000 43 H 6.999194 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196613 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0145664851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000033 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3212. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2752 1231. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001117 0.000000116 -0.000000471 2 9 0.000000595 0.000001963 -0.000000467 3 9 0.000001364 -0.000000209 0.000000647 4 8 -0.000000440 -0.000000095 -0.000000253 5 1 -0.000000549 -0.000000032 -0.000000140 6 7 0.000000880 -0.000000374 0.000000402 7 7 -0.000000078 -0.000000250 0.000000046 8 7 0.000000339 -0.000000596 0.000000382 9 7 -0.000000174 -0.000000198 -0.000000053 10 7 -0.000000454 -0.000000310 -0.000000001 11 6 0.000000217 -0.000000203 0.000000203 12 6 0.000000819 -0.000000696 0.000000505 13 6 0.000000161 -0.000000769 0.000000330 14 6 -0.000000128 -0.000000378 0.000000211 15 6 0.000000545 0.000000402 0.000000097 16 6 0.000000300 0.000000928 -0.000000127 17 6 0.000000754 0.000001275 -0.000000181 18 6 0.000001413 0.000001331 0.000000047 19 6 0.000001606 0.000000761 0.000000333 20 6 0.000001085 0.000000126 0.000000402 21 6 0.000000215 -0.000000246 0.000000119 22 6 -0.000000413 -0.000000136 -0.000000107 23 6 -0.000001210 0.000000159 -0.000000600 24 6 -0.000000743 -0.000000057 -0.000000243 25 6 -0.000000690 -0.000000062 -0.000000246 26 6 -0.000001160 0.000000038 -0.000000434 27 6 -0.000001012 0.000000246 -0.000000266 28 6 -0.000000609 -0.000000202 -0.000000014 29 6 -0.000000260 -0.000000418 0.000000271 30 6 -0.000000213 -0.000000295 0.000000045 31 6 -0.000000424 -0.000000400 -0.000000532 32 1 0.000000041 0.000000079 -0.000000023 33 1 0.000001239 -0.000000881 0.000000800 34 1 -0.000000170 0.000000962 -0.000000399 35 1 0.000001570 0.000001623 0.000000039 36 1 0.000000379 -0.000000622 0.000000382 37 1 -0.000001646 0.000000286 -0.000000721 38 1 -0.000001528 0.000000158 -0.000000667 39 1 -0.000001402 0.000000092 -0.000000620 40 1 0.000000282 -0.000000537 0.000000252 41 1 0.000000182 -0.000000383 0.000000164 42 1 0.000000594 -0.000000998 0.000000575 43 1 -0.000000161 -0.000001200 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000094 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= 9.09D-13 DEPred=-6.54D-12 R=-1.39D-01 Trust test=-1.39D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.21496185D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20844 0.79156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29566 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 -0.00000 0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 -0.00000 -0.00000 2.74684 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-0.00043 D109 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 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 0.000017 0.000004 NO Predicted change in Energy=-3.441441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714857 5.283718 7.309071 2 9 0 -1.130380 7.886306 3.768962 3 9 0 3.826255 9.716510 3.933253 4 8 0 3.137655 5.680848 4.877202 5 1 0 3.380825 5.430046 3.960009 6 7 0 5.335941 7.391615 0.973713 7 7 0 4.510250 5.992803 2.527538 8 7 0 5.002900 7.110392 3.114375 9 7 0 2.012584 7.549080 8.470225 10 7 0 -0.431844 9.366600 15.445772 11 6 0 4.730231 6.212089 1.245461 12 6 0 5.485291 7.930081 2.170485 13 6 0 4.930815 7.266223 4.557765 14 6 0 3.525330 6.992673 5.056350 15 6 0 2.377727 8.046678 4.914711 16 6 0 1.040003 7.523720 4.556930 17 6 0 0.084623 8.353351 4.103984 18 6 0 0.277538 9.784785 4.203542 19 6 0 1.553417 10.216484 4.185639 20 6 0 2.587018 9.398804 4.376363 21 6 0 3.030359 7.621052 6.288094 22 6 0 2.280759 6.932593 7.358756 23 6 0 1.075203 5.487417 8.887494 24 6 0 1.326191 6.745619 9.353970 25 6 0 0.940863 7.293135 10.667804 26 6 0 0.253363 6.519229 11.609344 27 6 0 -0.101856 7.047241 12.837601 28 6 0 0.228699 8.370375 13.146666 29 6 0 0.915493 9.153475 12.215194 30 6 0 1.265663 8.614951 10.988945 31 6 0 -0.136891 8.921825 14.418760 32 1 0 4.443816 5.496628 0.488040 33 1 0 5.924456 8.890475 2.396110 34 1 0 0.834949 6.468736 4.676352 35 1 0 -0.580579 10.403738 4.459135 36 1 0 3.635182 8.426709 6.690382 37 1 0 0.561185 4.674024 9.376910 38 1 0 -0.009954 5.491696 11.387310 39 1 0 -0.634244 6.439770 13.560120 40 1 0 1.171472 10.178994 12.455095 41 1 0 1.797510 9.215124 10.261742 42 1 0 5.269822 8.266257 4.808489 43 1 0 5.592502 6.534126 5.027334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234616 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140105 4.309628 0.981466 0.000000 6 N 7.595541 7.061972 4.055017 4.795457 4.072861 7 N 5.583912 6.078091 4.038549 2.739024 1.908996 8 N 5.634132 6.216724 2.974375 2.937736 2.483905 9 N 2.562965 5.665140 5.345210 4.203081 5.167634 10 N 9.353297 11.790976 12.279737 11.748224 12.726180 11 C 6.835329 6.596804 4.508033 4.001007 3.130696 12 C 6.901049 6.806185 3.008501 4.230456 3.725768 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961619 1.379591 1.914327 15 C 3.715684 3.693951 2.418643 2.485166 2.960477 16 C 3.612107 2.337290 3.600070 2.810498 3.196754 17 C 4.727884 1.344100 3.985870 4.130514 4.408105 18 C 5.654184 2.403189 3.559650 5.047413 5.352891 19 C 5.840726 3.578564 2.340826 4.853871 5.128383 20 C 5.127901 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871153 3.251103 2.401358 3.216102 22 C 1.743991 5.043020 4.676839 2.908479 3.875471 23 C 1.715246 6.067835 7.070927 4.513709 5.440523 24 C 2.543586 6.207110 6.667885 4.945361 5.920056 25 C 3.989726 7.227442 7.717021 6.399722 7.376925 26 C 4.706889 8.078071 9.050444 7.371822 8.335447 27 C 6.080715 9.165265 10.091702 8.702265 9.672436 28 C 6.768577 9.488032 9.982058 9.169494 10.147714 29 C 6.299528 8.782377 8.796595 8.416845 9.385620 30 C 4.984011 7.641996 7.586360 7.033258 8.001467 31 C 8.198321 10.746046 11.237611 10.595655 11.573777 32 H 7.349763 6.895410 5.482543 4.583093 3.631660 33 H 7.407199 7.256982 2.729027 4.921766 4.570602 34 H 3.018231 2.587543 4.477516 2.442041 2.841392 35 H 6.293311 2.667598 4.490994 6.025424 6.378045 36 H 3.734812 5.615808 3.049894 3.327899 4.061972 37 H 2.445127 6.680511 8.106834 5.281976 6.153435 38 H 4.432862 8.064040 9.387680 7.233584 8.164925 39 H 6.777194 9.909863 11.104488 9.497171 10.454782 40 H 7.123241 9.273825 8.937760 9.029045 9.979991 41 H 4.917423 7.245307 6.664605 6.578781 7.519676 42 H 5.271264 6.495195 2.225569 3.351894 3.511740 43 H 4.669687 6.972018 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149761 0.000000 10 N 15.703771 14.236838 13.663465 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889113 12.317402 14 C 4.483903 2.892178 2.443018 3.775253 11.368151 15 C 4.971076 3.803242 3.318038 3.608686 10.979032 16 C 5.595711 4.301715 4.237495 4.032423 11.141339 17 C 6.188689 5.257712 5.168532 4.840242 11.398665 18 C 6.461153 5.924860 5.537843 5.119896 11.272348 19 C 5.709977 5.415869 4.763859 5.067895 11.465347 20 C 4.812838 4.326409 3.558923 4.528924 11.473726 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983057 8.578335 2.458343 5.386331 26 C 11.819912 10.043775 9.750491 3.742930 4.826511 27 C 13.055269 11.343753 10.981968 4.878183 3.505835 28 C 13.237170 11.694033 11.181566 5.072068 2.591268 29 C 12.207186 10.805683 10.183614 4.219299 3.506762 30 C 10.879733 9.433897 8.845309 2.835123 4.828024 31 C 14.596668 13.098711 12.549417 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201312 33 H 2.148521 3.227035 2.129287 7.348261 14.523185 34 H 5.900862 4.283894 4.497033 4.116727 11.224206 35 H 7.498417 7.007421 6.620404 5.564387 11.036484 36 H 6.053454 4.900909 4.048601 2.563376 9.699534 37 H 10.039787 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958861 9.807667 4.102789 5.627077 39 H 13.963050 12.181275 11.888680 5.843227 3.487547 40 H 12.527346 11.279539 10.552023 4.848000 3.489235 41 H 10.105105 8.806827 8.111058 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953004 12.119057 43 H 4.151259 2.777278 2.083056 5.069462 12.363637 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728994 4.147448 2.693470 1.564602 0.000000 16 C 5.128741 5.061703 3.899323 2.590035 1.480202 17 C 5.859849 5.751938 4.987318 3.820590 2.451459 18 C 6.429686 5.890156 5.302981 4.367072 2.817369 19 C 5.896776 4.974748 4.499926 3.878084 2.432918 20 C 4.954902 3.927217 3.173986 2.670632 1.470328 21 C 5.504806 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870356 2.617946 2.687740 23 C 8.502061 8.398434 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022286 4.833921 4.743997 25 C 10.213154 9.657223 7.297467 6.185319 5.977498 26 C 11.293660 10.883733 8.494783 7.339731 7.187777 27 C 12.586669 12.074062 9.691822 8.585297 8.361781 28 C 12.905838 12.177938 9.853846 8.844154 8.514000 29 C 11.980777 11.102969 8.849901 7.920187 7.527296 30 C 10.616612 9.799977 7.524127 6.552371 6.201286 31 C 14.302704 13.513427 11.209901 10.236612 9.869961 32 H 1.080558 3.136397 4.464448 4.893999 5.510617 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197124 5.480928 4.174466 2.767139 2.219658 35 H 7.490148 6.939141 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266448 9.315648 7.002666 5.729706 5.880973 38 H 11.218085 11.004241 8.614107 7.404879 7.356868 39 H 13.434294 13.015127 10.615805 9.482715 9.295011 40 H 12.411969 11.377163 9.218715 8.392539 7.928380 41 H 9.945470 8.984403 6.793465 5.917834 5.503877 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074937 3.652115 2.647955 22 C 3.120758 4.175536 4.701410 4.624028 3.882094 23 C 4.785556 5.663637 6.406484 6.685821 6.159125 24 C 4.868155 5.629266 6.071499 6.229782 5.779761 25 C 6.116026 6.703800 6.959525 7.137202 6.835634 26 C 7.166893 7.728060 8.093846 8.394715 8.127356 27 C 8.372597 8.832709 9.065597 9.361649 9.184358 28 C 8.669406 9.043846 9.054413 9.244621 9.139888 29 C 7.830748 8.192818 8.061768 8.124696 8.018818 30 C 6.527827 6.990420 6.956047 6.995191 6.788715 31 C 10.029729 10.332803 10.259977 10.452275 10.416186 32 H 5.678989 6.343381 7.039255 6.656101 5.813238 33 H 5.513170 6.108108 5.996189 4.905781 3.913859 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478787 4.393324 4.393462 3.716285 2.719981 37 H 5.619808 6.447349 7.277641 7.658504 7.171681 38 H 7.203168 7.825909 8.373756 8.753961 8.435825 39 H 9.221469 9.674558 9.978277 10.340712 10.172207 40 H 8.333593 8.617149 8.309190 8.278357 8.238833 41 H 5.998295 6.449388 6.271890 6.162899 5.940938 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914473 33 H 5.013458 6.460470 8.788294 8.611403 9.788187 34 H 2.957257 3.082340 4.330638 4.711485 6.048831 35 H 4.911955 5.351999 6.820716 6.401328 7.109022 36 H 1.084771 2.124516 4.474397 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477272 6.206928 7.349723 43 H 3.055405 4.069638 6.033442 6.079961 7.350425 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250630 13.647947 12.780757 11.405859 33 H 11.075549 12.195846 12.177299 11.026027 9.778398 34 H 6.957527 8.235184 8.702299 8.003028 6.681362 35 H 8.179875 9.038469 8.958945 7.997364 7.017606 36 H 6.266687 7.325072 7.300062 6.200681 4.911996 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629519 9.736917 9.744176 8.637512 7.372443 43 H 8.475228 9.679322 9.902816 8.966646 7.654553 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464212 4.165480 0.000000 34 H 10.093396 5.613454 6.080082 0.000000 35 H 10.079040 8.068077 6.990101 4.187498 0.000000 36 H 8.614029 6.907120 4.888417 3.966267 5.163307 37 H 6.629583 9.734656 9.760876 5.038967 7.636606 38 H 4.579474 11.774132 11.296486 6.834137 8.511955 39 H 2.673054 14.055444 13.177922 9.004483 9.926925 40 H 2.673625 13.260588 11.199746 8.624854 8.188746 41 H 4.594424 10.786816 8.888489 6.298075 6.382660 42 H 11.046249 5.198020 2.576386 4.787132 6.238434 43 H 11.257262 4.795943 3.547662 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509399 6.336590 4.950424 4.296916 0.000000 41 H 4.093073 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880040 10.713781 8.884009 43 H 3.190408 6.906008 8.539525 10.563604 9.380949 41 42 43 41 H 0.000000 42 H 6.534161 0.000000 43 H 6.999196 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196606 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141200373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2073 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2890 851. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001083 0.000000104 -0.000000459 2 9 0.000000647 0.000001980 -0.000000422 3 9 0.000001371 -0.000000228 0.000000622 4 8 -0.000000533 -0.000000077 -0.000000180 5 1 -0.000000511 -0.000000043 -0.000000193 6 7 0.000000794 -0.000000394 0.000000369 7 7 -0.000000019 -0.000000219 0.000000095 8 7 0.000000323 -0.000000652 0.000000339 9 7 -0.000000259 -0.000000213 -0.000000014 10 7 -0.000000475 -0.000000307 -0.000000079 11 6 0.000000222 -0.000000186 0.000000170 12 6 0.000000830 -0.000000675 0.000000611 13 6 0.000000193 -0.000000813 0.000000319 14 6 0.000000031 -0.000000286 0.000000122 15 6 0.000000559 0.000000255 0.000000137 16 6 0.000000267 0.000000898 -0.000000192 17 6 0.000000688 0.000001451 -0.000000215 18 6 0.000001399 0.000001262 0.000000101 19 6 0.000001490 0.000000694 0.000000364 20 6 0.000001170 0.000000275 0.000000337 21 6 0.000000130 -0.000000283 0.000000118 22 6 -0.000000360 -0.000000106 -0.000000083 23 6 -0.000001209 0.000000156 -0.000000511 24 6 -0.000000723 -0.000000038 -0.000000281 25 6 -0.000000689 -0.000000099 -0.000000226 26 6 -0.000001156 0.000000054 -0.000000471 27 6 -0.000001111 -0.000000019 -0.000000423 28 6 -0.000000576 -0.000000210 -0.000000148 29 6 -0.000000090 -0.000000337 0.000000076 30 6 -0.000000160 -0.000000312 0.000000039 31 6 -0.000000522 -0.000000259 -0.000000120 32 1 0.000000031 0.000000084 -0.000000026 33 1 0.000001243 -0.000000866 0.000000774 34 1 -0.000000165 0.000000920 -0.000000380 35 1 0.000001614 0.000001604 0.000000061 36 1 0.000000394 -0.000000610 0.000000360 37 1 -0.000001640 0.000000288 -0.000000733 38 1 -0.000001582 0.000000201 -0.000000673 39 1 -0.000001484 0.000000108 -0.000000606 40 1 0.000000318 -0.000000507 0.000000296 41 1 0.000000219 -0.000000406 0.000000223 42 1 0.000000602 -0.000001009 0.000000574 43 1 -0.000000189 -0.000001180 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000014 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= -1.59D-11 DEPred=-3.44D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.20272280D-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= 2.25541668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 -0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D2 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D3 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D4 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00000 -0.81198 D6 1.73867 -0.00000 0.00000 0.00000 0.00000 1.73867 D7 2.95991 0.00000 0.00000 -0.00000 -0.00000 2.95991 D8 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00831 -0.00000 0.00000 0.00000 0.00000 0.00831 D20 -0.87345 -0.00000 0.00000 -0.00000 -0.00000 -0.87345 D21 -3.02865 -0.00000 0.00000 -0.00000 -0.00000 -3.02865 D22 1.18403 -0.00000 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-2.06715 D59 -0.20897 -0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 0.00000 0.00000 -0.26246 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68275 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 -0.00000 -0.00000 -0.10104 D76 3.01427 -0.00000 0.00000 -0.00000 -0.00000 3.01426 D77 1.23578 -0.00000 0.00000 -0.00000 -0.00000 1.23577 D78 -1.93211 -0.00000 0.00000 -0.00000 -0.00000 -1.93211 D79 -2.69641 -0.00000 0.00000 -0.00000 -0.00000 -2.69641 D80 0.41889 -0.00000 0.00000 -0.00000 -0.00000 0.41889 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D84 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D85 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D86 0.01008 -0.00000 0.00000 0.00000 0.00000 0.01009 D87 0.01002 -0.00000 0.00000 0.00000 0.00000 0.01002 D88 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D105 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D109 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.245616D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714848 5.283721 7.309068 2 9 0 -1.130379 7.886303 3.768950 3 9 0 3.826255 9.716512 3.933255 4 8 0 3.137654 5.680849 4.877203 5 1 0 3.380826 5.430047 3.960011 6 7 0 5.335945 7.391615 0.973717 7 7 0 4.510253 5.992803 2.527542 8 7 0 5.002902 7.110392 3.114379 9 7 0 2.012581 7.549082 8.470225 10 7 0 -0.431831 9.366596 15.445779 11 6 0 4.730236 6.212088 1.245465 12 6 0 5.485293 7.930081 2.170489 13 6 0 4.930814 7.266224 4.557768 14 6 0 3.525328 6.992674 5.056351 15 6 0 2.377725 8.046679 4.914708 16 6 0 1.040002 7.523719 4.556925 17 6 0 0.084623 8.353349 4.103975 18 6 0 0.277537 9.784783 4.203533 19 6 0 1.553415 10.216484 4.185633 20 6 0 2.587016 9.398804 4.376361 21 6 0 3.030354 7.621054 6.288093 22 6 0 2.280753 6.932595 7.358755 23 6 0 1.075195 5.487420 8.887492 24 6 0 1.326186 6.745620 9.353969 25 6 0 0.940862 7.293136 10.667805 26 6 0 0.253364 6.519229 11.609346 27 6 0 -0.101851 7.047240 12.837604 28 6 0 0.228705 8.370373 13.146670 29 6 0 0.915497 9.153474 12.215197 30 6 0 1.265663 8.614951 10.988947 31 6 0 -0.136881 8.921822 14.418765 32 1 0 4.443823 5.496626 0.488043 33 1 0 5.924456 8.890476 2.396114 34 1 0 0.834949 6.468735 4.676346 35 1 0 -0.580582 10.403735 4.459122 36 1 0 3.635176 8.426712 6.690382 37 1 0 0.561176 4.674027 9.376908 38 1 0 -0.009954 5.491696 11.387312 39 1 0 -0.634238 6.439769 13.560124 40 1 0 1.171477 10.178992 12.455098 41 1 0 1.797509 9.215124 10.261742 42 1 0 5.269820 8.266259 4.808492 43 1 0 5.592500 6.534128 5.027338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234614 0.000000 3 F 5.958506 5.286291 0.000000 4 O 2.845357 4.930351 4.201403 0.000000 5 H 3.743405 5.140104 4.309629 0.981466 0.000000 6 N 7.595541 7.061968 4.055019 4.795457 4.072860 7 N 5.583913 6.078089 4.038551 2.739024 1.908996 8 N 5.634132 6.216722 2.974376 2.937736 2.483905 9 N 2.562965 5.665148 5.345209 4.203081 5.167633 10 N 9.353297 11.790996 12.279737 11.748224 12.726180 11 C 6.835329 6.596801 4.508035 4.001007 3.130696 12 C 6.901049 6.806181 3.008502 4.230456 3.725767 13 C 4.673587 6.143678 2.759343 2.414721 2.476151 14 C 3.357544 4.912390 2.961619 1.379591 1.914327 15 C 3.715683 3.693951 2.418643 2.485166 2.960477 16 C 3.612105 2.337290 3.600070 2.810497 3.196753 17 C 4.727883 1.344100 3.985870 4.130513 4.408104 18 C 5.654182 2.403188 3.559650 5.047413 5.352890 19 C 5.840724 3.578564 2.340826 4.853871 5.128383 20 C 5.127900 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871154 3.251102 2.401358 3.216102 22 C 1.743991 5.043023 4.676838 2.908479 3.875471 23 C 1.715246 6.067839 7.070927 4.513709 5.440523 24 C 2.543586 6.207118 6.667884 4.945360 5.920056 25 C 3.989726 7.227454 7.717020 6.399722 7.376925 26 C 4.706889 8.078085 9.050444 7.371822 8.335447 27 C 6.080715 9.165281 10.091702 8.702264 9.672436 28 C 6.768577 9.488049 9.982057 9.169494 10.147714 29 C 6.299528 8.782393 8.796595 8.416844 9.385620 30 C 4.984011 7.642009 7.586360 7.033258 8.001467 31 C 8.198321 10.746065 11.237611 10.595655 11.573777 32 H 7.349763 6.895406 5.482546 4.583092 3.631660 33 H 7.407200 7.256978 2.729027 4.921765 4.570601 34 H 3.018229 2.587543 4.477516 2.442040 2.841391 35 H 6.293309 2.667598 4.490994 6.025424 6.378044 36 H 3.734812 5.615809 3.049892 3.327898 4.061972 37 H 2.445127 6.680514 8.106833 5.281976 6.153435 38 H 4.432862 8.064052 9.387680 7.233584 8.164925 39 H 6.777194 9.909880 11.104488 9.497171 10.454782 40 H 7.123241 9.273842 8.937759 9.029044 9.979991 41 H 4.917423 7.245319 6.664604 6.578781 7.519676 42 H 5.271265 6.495195 2.225568 3.351894 3.511740 43 H 4.669689 6.972017 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631429 6.149761 0.000000 10 N 15.703770 14.236837 13.663463 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203580 14.605111 13 C 3.609055 2.433165 1.453565 4.889111 12.317399 14 C 4.483903 2.892178 2.443018 3.775253 11.368150 15 C 4.971076 3.803242 3.318038 3.608688 10.979036 16 C 5.595709 4.301714 4.237493 4.032427 11.141348 17 C 6.188686 5.257711 5.168530 4.840248 11.398680 18 C 6.461150 5.924859 5.537842 5.119902 11.272364 19 C 5.709976 5.415869 4.763858 5.067899 11.465357 20 C 4.812838 4.326409 3.558923 4.528926 11.473731 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168664 2.302879 7.767256 24 C 9.312578 7.570015 7.251468 1.377567 6.860779 25 C 10.644332 8.983056 8.578334 2.458342 5.386331 26 C 11.819911 10.043774 9.750490 3.742930 4.826511 27 C 13.055269 11.343753 10.981967 4.878183 3.505835 28 C 13.237170 11.694032 11.181564 5.072068 2.591268 29 C 12.207186 10.805682 10.183612 4.219299 3.506762 30 C 10.879732 9.433896 8.845308 2.835123 4.828024 31 C 14.596667 13.098710 12.549415 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201313 33 H 2.148521 3.227035 2.129288 7.348260 14.523183 34 H 5.900859 4.283892 4.497032 4.116732 11.224216 35 H 7.498414 7.007420 6.620403 5.564394 11.036504 36 H 6.053454 4.900909 4.048601 2.563375 9.699532 37 H 10.039787 8.015497 8.055065 3.345832 7.735469 38 H 11.858807 9.958861 9.807667 4.102789 5.627077 39 H 13.963050 12.181275 11.888679 5.843227 3.487547 40 H 12.527346 11.279538 10.552022 4.848000 3.489235 41 H 10.105105 8.806827 8.111057 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119053 43 H 4.151259 2.777278 2.083056 5.069460 12.363630 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728993 4.147447 2.693470 1.564603 0.000000 16 C 5.128740 5.061701 3.899323 2.590035 1.480202 17 C 5.859846 5.751935 4.987317 3.820590 2.451459 18 C 6.429685 5.890153 5.302981 4.367072 2.817369 19 C 5.896775 4.974746 4.499926 3.878084 2.432918 20 C 4.954902 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870356 2.617946 2.687740 23 C 8.502061 8.398433 6.064359 4.790259 4.901979 24 C 8.810224 8.384719 6.022285 4.833920 4.743998 25 C 10.213154 9.657222 7.297465 6.185318 5.977501 26 C 11.293660 10.883732 8.494780 7.339731 7.187780 27 C 12.586669 12.074060 9.691819 8.585296 8.361785 28 C 12.905838 12.177936 9.853843 8.844153 8.514004 29 C 11.980776 11.102967 8.849898 7.920186 7.527299 30 C 10.616612 9.799976 7.524125 6.552371 6.201289 31 C 14.302704 13.513426 11.209898 10.236611 9.869965 32 H 1.080558 3.136397 4.464448 4.893999 5.510616 33 H 3.150224 1.079875 2.880671 4.053927 4.431096 34 H 5.197122 5.480926 4.174465 2.767139 2.219658 35 H 7.490146 6.939139 6.342648 5.371268 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266448 9.315647 7.002666 5.729707 5.880973 38 H 11.218085 11.004240 8.614105 7.404879 7.356870 39 H 13.434294 13.015126 10.615802 9.482714 9.295015 40 H 12.411969 11.377161 9.218712 8.392538 7.928384 41 H 9.945470 8.984401 6.793463 5.917833 5.503879 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074938 3.652115 2.647955 22 C 3.120760 4.175538 4.701412 4.624029 3.882094 23 C 4.785558 5.663640 6.406486 6.685822 6.159126 24 C 4.868159 5.629273 6.071505 6.229785 5.779763 25 C 6.116032 6.703809 6.959534 7.137208 6.835637 26 C 7.166900 7.728070 8.093856 8.394721 8.127359 27 C 8.372605 8.832721 9.065609 9.361657 9.184361 28 C 8.669415 9.043859 9.054427 9.244629 9.139892 29 C 7.830756 8.192830 8.061780 8.124705 8.018822 30 C 6.527834 6.990431 6.956058 6.995198 6.788718 31 C 10.029738 10.332818 10.259991 10.452285 10.416190 32 H 5.678987 6.343379 7.039254 6.656101 5.813238 33 H 5.513168 6.108105 5.996186 4.905779 3.913858 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393325 4.393463 3.716285 2.719980 37 H 5.619809 6.447351 7.277643 7.658505 7.171681 38 H 7.203174 7.825918 8.373764 8.753966 8.435827 39 H 9.221477 9.674570 9.978290 10.340720 10.172211 40 H 8.333601 8.617162 8.309203 8.278366 8.238837 41 H 5.998301 6.449398 6.271900 6.162906 5.940941 42 H 4.301861 5.233564 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118592 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344900 9.049777 9.480732 10.914473 33 H 5.013458 6.460470 8.788294 8.611402 9.788186 34 H 2.957258 3.082342 4.330640 4.711490 6.048837 35 H 4.911956 5.352001 6.820719 6.401335 7.109033 36 H 1.084771 2.124516 4.474397 3.905406 4.936012 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149339 6.477272 6.206927 7.349720 43 H 3.055406 4.069637 6.033443 6.079959 7.350422 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928497 13.250630 13.647948 12.780757 11.405859 33 H 11.075547 12.195844 12.177296 11.026025 9.778397 34 H 6.957534 8.235192 8.702307 8.003036 6.681368 35 H 8.179887 9.038484 8.958961 7.997380 7.017619 36 H 6.266686 7.325070 7.300060 6.200679 4.911994 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629517 9.736914 9.744172 8.637508 7.372440 43 H 8.475224 9.679317 9.902810 8.966641 7.654549 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464210 4.165480 0.000000 34 H 10.093405 5.613452 6.080080 0.000000 35 H 10.079059 8.068075 6.990099 4.187498 0.000000 36 H 8.614027 6.907120 4.888417 3.966268 5.163308 37 H 6.629583 9.734656 9.760876 5.038969 7.636608 38 H 4.579474 11.774133 11.296485 6.834144 8.511965 39 H 2.673054 14.055445 13.177920 9.004491 9.926941 40 H 2.673625 13.260588 11.199743 8.624862 8.188763 41 H 4.594424 10.786816 8.888487 6.298081 6.382673 42 H 11.046245 5.198020 2.576386 4.787132 6.238435 43 H 11.257256 4.795943 3.547663 4.770929 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630418 2.244214 0.000000 39 H 8.328818 4.695334 2.451466 0.000000 40 H 6.509397 6.336590 4.950424 4.296916 0.000000 41 H 4.093071 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880038 10.713778 8.884005 43 H 3.190409 6.906009 8.539522 10.563599 9.380943 41 42 43 41 H 0.000000 42 H 6.534158 0.000000 43 H 6.999192 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196604 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0139492281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2833 2683. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001062 0.000000090 -0.000000457 2 9 0.000000652 0.000001991 -0.000000397 3 9 0.000001400 -0.000000229 0.000000566 4 8 -0.000000555 -0.000000081 -0.000000176 5 1 -0.000000510 -0.000000037 -0.000000201 6 7 0.000000795 -0.000000374 0.000000360 7 7 -0.000000034 -0.000000204 0.000000101 8 7 0.000000331 -0.000000663 0.000000310 9 7 -0.000000285 -0.000000193 -0.000000003 10 7 -0.000000509 -0.000000289 -0.000000073 11 6 0.000000188 -0.000000209 0.000000175 12 6 0.000000857 -0.000000662 0.000000653 13 6 0.000000220 -0.000000813 0.000000304 14 6 0.000000052 -0.000000283 0.000000097 15 6 0.000000542 0.000000168 0.000000134 16 6 0.000000272 0.000000876 -0.000000211 17 6 0.000000670 0.000001466 -0.000000203 18 6 0.000001364 0.000001243 0.000000118 19 6 0.000001464 0.000000760 0.000000353 20 6 0.000001197 0.000000287 0.000000370 21 6 0.000000107 -0.000000294 0.000000132 22 6 -0.000000361 -0.000000119 -0.000000073 23 6 -0.000001195 0.000000156 -0.000000510 24 6 -0.000000717 -0.000000035 -0.000000291 25 6 -0.000000678 -0.000000106 -0.000000223 26 6 -0.000001154 0.000000050 -0.000000465 27 6 -0.000001116 0.000000008 -0.000000425 28 6 -0.000000594 -0.000000194 -0.000000135 29 6 -0.000000109 -0.000000352 0.000000090 30 6 -0.000000144 -0.000000306 0.000000048 31 6 -0.000000491 -0.000000289 -0.000000164 32 1 0.000000023 0.000000087 -0.000000031 33 1 0.000001246 -0.000000878 0.000000767 34 1 -0.000000156 0.000000940 -0.000000376 35 1 0.000001627 0.000001598 0.000000072 36 1 0.000000411 -0.000000593 0.000000363 37 1 -0.000001638 0.000000286 -0.000000733 38 1 -0.000001576 0.000000195 -0.000000673 39 1 -0.000001484 0.000000106 -0.000000610 40 1 0.000000310 -0.000000504 0.000000287 41 1 0.000000219 -0.000000407 0.000000220 42 1 0.000000605 -0.000001009 0.000000580 43 1 -0.000000188 -0.000001182 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000031 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 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.16359921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 0.00000 0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 0.00000 0.00000 2.73595 R29 2.54556 -0.00000 0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 0.00000 0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 -0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 -0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 -0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 0.00000 0.00000 0.00000 0.00000 2.15106 A28 1.94447 -0.00000 0.00000 -0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A30 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11705 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.18887 -0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 -0.00000 0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 0.00000 0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 A77 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 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D23 2.24967 0.00000 0.00000 0.00000 0.00000 2.24968 D24 0.09447 0.00000 0.00000 0.00000 0.00000 0.09447 D25 -1.97604 -0.00000 0.00000 0.00000 0.00000 -1.97603 D26 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14688 0.00000 0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 0.00000 -0.00000 -0.00000 -1.35765 D32 -2.66592 0.00000 0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 -0.00000 0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 0.00000 0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 -0.00000 -0.00000 -0.92706 D37 2.85158 0.00000 0.00000 -0.00000 -0.00000 2.85158 D38 1.54332 0.00000 0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 -0.00000 0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 0.00000 -0.00000 -0.00000 0.09912 D44 2.67043 0.00000 0.00000 -0.00000 -0.00000 2.67043 D45 -2.35890 -0.00000 0.00000 -0.00000 -0.00000 -2.35890 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21241 D47 -2.86201 -0.00000 0.00000 -0.00000 -0.00000 -2.86201 D48 0.29381 -0.00000 0.00000 -0.00000 -0.00000 0.29380 D49 -0.26756 -0.00000 0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 0.00000 -0.00000 -0.00000 2.88826 D51 2.30848 -0.00000 0.00000 -0.00000 -0.00000 2.30848 D52 -0.81889 -0.00000 0.00000 -0.00000 -0.00000 -0.81889 D53 0.04939 0.00000 0.00000 0.00001 0.00001 0.04939 D54 3.05222 0.00000 0.00000 0.00000 0.00000 3.05223 D55 -2.50199 0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D58 -2.06715 0.00000 0.00000 0.00001 0.00001 -2.06714 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 -0.00000 0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13448 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26246 -0.00000 0.00000 -0.00000 -0.00000 -0.26246 D72 2.68275 -0.00000 0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10104 0.00000 0.00000 0.00002 0.00002 -0.10102 D76 3.01426 0.00000 0.00000 0.00002 0.00002 3.01428 D77 1.23577 0.00000 0.00000 0.00002 0.00002 1.23579 D78 -1.93211 0.00000 0.00000 0.00002 0.00002 -1.93210 D79 -2.69641 0.00000 0.00000 0.00002 0.00002 -2.69640 D80 0.41889 0.00000 0.00000 0.00002 0.00002 0.41891 D81 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13153 -0.00000 0.00000 -0.00001 -0.00001 -3.13154 D86 0.01009 0.00000 0.00000 -0.00001 -0.00001 0.01007 D87 0.01002 0.00000 0.00000 -0.00001 -0.00001 0.01001 D88 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D91 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D92 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D99 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.298849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714887 5.283707 7.309080 2 9 0 -1.130383 7.886313 3.769001 3 9 0 3.826256 9.716508 3.933249 4 8 0 3.137660 5.680845 4.877199 5 1 0 3.380825 5.430046 3.960004 6 7 0 5.335926 7.391618 0.973701 7 7 0 4.510239 5.992805 2.527528 8 7 0 5.002896 7.110391 3.114365 9 7 0 2.012595 7.549077 8.470226 10 7 0 -0.431884 9.366614 15.445751 11 6 0 4.730214 6.212093 1.245451 12 6 0 5.485284 7.930080 2.170473 13 6 0 4.930819 7.266220 4.557755 14 6 0 3.525337 6.992670 5.056347 15 6 0 2.377735 8.046676 4.914718 16 6 0 1.040007 7.523721 4.556947 17 6 0 0.084624 8.353355 4.104013 18 6 0 0.277542 9.784788 4.203574 19 6 0 1.553422 10.216485 4.185660 20 6 0 2.587023 9.398803 4.376371 21 6 0 3.030375 7.621047 6.288096 22 6 0 2.280777 6.932587 7.358760 23 6 0 1.075228 5.487409 8.887500 24 6 0 1.326204 6.745614 9.353972 25 6 0 0.940867 7.293134 10.667801 26 6 0 0.253357 6.519231 11.609337 27 6 0 -0.101873 7.047247 12.837589 28 6 0 0.228681 8.370381 13.146654 29 6 0 0.915485 9.153478 12.215186 30 6 0 1.265666 8.614950 10.988943 31 6 0 -0.136921 8.921835 14.418743 32 1 0 4.443792 5.496634 0.488029 33 1 0 5.924453 8.890473 2.396098 34 1 0 0.834953 6.468737 4.676367 35 1 0 -0.580571 10.403741 4.459178 36 1 0 3.635200 8.426702 6.690382 37 1 0 0.561215 4.674013 9.376919 38 1 0 -0.009961 5.491698 11.387303 39 1 0 -0.634270 6.439779 13.560105 40 1 0 1.171463 10.178997 12.455087 41 1 0 1.797520 9.215120 10.261742 42 1 0 5.269828 8.266253 4.808479 43 1 0 5.592509 6.534122 5.027318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234623 0.000000 3 F 5.958510 5.286290 0.000000 4 O 2.845355 4.930353 4.201402 0.000000 5 H 3.743404 5.140110 4.309627 0.981466 0.000000 6 N 7.595540 7.061981 4.055014 4.795457 4.072860 7 N 5.583910 6.078095 4.038545 2.739022 1.908995 8 N 5.634129 6.216729 2.974374 2.937736 2.483904 9 N 2.562965 5.665117 5.345212 4.203082 5.167634 10 N 9.353297 11.790915 12.279735 11.748226 12.726181 11 C 6.835327 6.596811 4.508028 4.001006 3.130695 12 C 6.901048 6.806192 3.008500 4.230456 3.725767 13 C 4.673582 6.143682 2.759344 2.414721 2.476151 14 C 3.357542 4.912392 2.961621 1.379591 1.914327 15 C 3.715688 3.693951 2.418643 2.485166 2.960477 16 C 3.612114 2.337290 3.600069 2.810498 3.196755 17 C 4.727891 1.344100 3.985870 4.130515 4.408108 18 C 5.654189 2.403189 3.559650 5.047414 5.352893 19 C 5.840730 3.578563 2.340826 4.853871 5.128384 20 C 5.127906 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871151 3.251107 2.401359 3.216102 22 C 1.743991 5.043012 4.676842 2.908479 3.875471 23 C 1.715246 6.067825 7.070930 4.513708 5.440523 24 C 2.543586 6.207086 6.667886 4.945361 5.920056 25 C 3.989726 7.227405 7.717021 6.399723 7.376926 26 C 4.706889 8.078027 9.050444 7.371823 8.335447 27 C 6.080715 9.165214 10.091701 8.702266 9.672437 28 C 6.768577 9.487979 9.982056 9.169496 10.147715 29 C 6.299528 8.782331 8.796595 8.416846 9.385621 30 C 4.984011 7.641958 7.586361 7.033260 8.001468 31 C 8.198321 10.745988 11.237610 10.595657 11.573778 32 H 7.349762 6.895417 5.482538 4.583091 3.631659 33 H 7.407199 7.256990 2.729028 4.921766 4.570602 34 H 3.018237 2.587544 4.477515 2.442041 2.841394 35 H 6.293316 2.667599 4.490994 6.025424 6.378047 36 H 3.734810 5.615806 3.049900 3.327899 4.061973 37 H 2.445127 6.680503 8.106836 5.281975 6.153434 38 H 4.432862 8.063997 9.387679 7.233585 8.164925 39 H 6.777194 9.909808 11.104486 9.497173 10.454783 40 H 7.123241 9.273779 8.937760 9.029047 9.979992 41 H 4.917423 7.245277 6.664607 6.578782 7.519677 42 H 5.271261 6.495196 2.225571 3.351895 3.511740 43 H 4.669681 6.972020 3.800555 2.603248 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201658 6.631430 6.149764 0.000000 10 N 15.703772 14.236841 13.663472 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320801 2.198008 1.339970 7.203583 14.605119 13 C 3.609055 2.433165 1.453565 4.889117 12.317415 14 C 4.483904 2.892177 2.443018 3.775254 11.368153 15 C 4.971077 3.803240 3.318038 3.608680 10.979019 16 C 5.595714 4.301715 4.237496 4.032409 11.141309 17 C 6.188696 5.257715 5.168536 4.840222 11.398618 18 C 6.461160 5.924862 5.537847 5.119876 11.272297 19 C 5.709982 5.415869 4.763861 5.067881 11.465312 20 C 4.812839 4.326407 3.558923 4.528918 11.473709 21 C 5.797500 4.356953 3.771496 2.408888 9.944691 22 C 7.093209 5.403192 5.045437 1.298976 8.870312 23 C 9.187371 7.245962 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251470 1.377567 6.860779 25 C 10.644333 8.983057 8.578338 2.458343 5.386331 26 C 11.819912 10.043775 9.750495 3.742930 4.826511 27 C 13.055270 11.343755 10.981973 4.878183 3.505835 28 C 13.237172 11.694034 11.181571 5.072068 2.591268 29 C 12.207188 10.805685 10.183619 4.219299 3.506762 30 C 10.879734 9.433898 8.845313 2.835123 4.828024 31 C 14.596670 13.098713 12.549423 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592945 16.201308 33 H 2.148521 3.227035 2.129288 7.348265 14.523194 34 H 5.900864 4.283894 4.497035 4.116714 11.224179 35 H 7.498425 7.007423 6.620407 5.564362 11.036418 36 H 6.053455 4.900908 4.048601 2.563380 9.699540 37 H 10.039786 8.015495 8.055064 3.345832 7.735468 38 H 11.858807 9.958861 9.807671 4.102789 5.627077 39 H 13.963051 12.181277 11.888686 5.843227 3.487547 40 H 12.527348 11.279541 10.552029 4.848000 3.489235 41 H 10.105107 8.806828 8.111062 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953009 12.119071 43 H 4.151259 2.777280 2.083056 5.069470 12.363659 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072341 3.612257 1.516181 0.000000 15 C 4.728993 4.147449 2.693469 1.564602 0.000000 16 C 5.128743 5.061706 3.899324 2.590035 1.480202 17 C 5.859854 5.751944 4.987319 3.820591 2.451459 18 C 6.429691 5.890162 5.302982 4.367072 2.817369 19 C 5.896778 4.974752 4.499926 3.878084 2.432918 20 C 4.954902 3.927218 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579008 22 C 6.625059 6.179173 3.870357 2.617946 2.687738 23 C 8.502059 8.398434 6.064359 4.790259 4.901977 24 C 8.810223 8.384721 6.022290 4.833921 4.743991 25 C 10.213153 9.657226 7.297473 6.185320 5.977490 26 C 11.293659 10.883736 8.494790 7.339733 7.187768 27 C 12.586668 12.074066 9.691831 8.585298 8.361770 28 C 12.905838 12.177943 9.853856 8.844156 8.513988 29 C 11.980776 11.102973 8.849910 7.920189 7.527285 30 C 10.616612 9.799981 7.524134 6.552373 6.201277 31 C 14.302704 13.513433 11.209913 10.236614 9.869949 32 H 1.080558 3.136397 4.464448 4.893998 5.510615 33 H 3.150224 1.079875 2.880671 4.053929 4.431100 34 H 5.197125 5.480931 4.174466 2.767139 2.219658 35 H 7.490153 6.939147 6.342648 5.371267 3.809836 36 H 5.979200 4.909075 2.751990 2.176830 2.208761 37 H 9.266446 9.315647 7.002665 5.729706 5.880973 38 H 11.218083 11.004243 8.614114 7.404880 7.356858 39 H 13.434293 13.015131 10.615815 9.482716 9.294999 40 H 12.411969 11.377168 9.218725 8.392541 7.928370 41 H 9.945470 8.984406 6.793471 5.917835 5.503869 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892272 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766302 2.373876 1.347053 0.000000 20 C 2.437581 2.725645 2.347881 1.331656 0.000000 21 C 2.639681 3.739511 4.074935 3.652113 2.647956 22 C 3.120754 4.175529 4.701403 4.624024 3.882093 23 C 4.785552 5.663629 6.406476 6.685817 6.159125 24 C 4.868142 5.629247 6.071479 6.229769 5.779756 25 C 6.116007 6.703771 6.959495 7.137182 6.835625 26 C 7.166870 7.728025 8.093811 8.394692 8.127345 27 C 8.372571 8.832669 9.065555 9.361621 9.184344 28 C 8.669380 9.043805 9.054370 9.244591 9.139874 29 C 7.830724 8.192781 8.061728 8.124669 8.018806 30 C 6.527808 6.990390 6.956014 6.995168 6.788705 31 C 10.029701 10.332759 10.259928 10.452242 10.416170 32 H 5.678990 6.343385 7.039260 6.656103 5.813236 33 H 5.513174 6.108115 5.996196 4.905788 3.913862 34 H 1.081342 2.107693 3.395650 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478786 4.393322 4.393458 3.716283 2.719982 37 H 5.619805 6.447343 7.277636 7.658502 7.171681 38 H 7.203146 7.825876 8.373723 8.753939 8.435814 39 H 9.221442 9.674516 9.978234 10.340683 10.172193 40 H 8.333570 8.617112 8.309149 8.278329 8.238820 41 H 5.998279 6.449363 6.271862 6.162880 5.940929 42 H 4.301861 5.233565 5.253073 4.242993 2.943948 43 H 4.682503 5.873576 6.284446 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446530 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822201 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344898 9.049775 9.480730 10.914470 33 H 5.013460 6.460472 8.788295 8.611406 9.788192 34 H 2.957256 3.082336 4.330633 4.711472 6.048812 35 H 4.911951 5.351990 6.820706 6.401304 7.108984 36 H 1.084771 2.124517 4.474398 3.905410 4.936018 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228434 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149341 6.477273 6.206933 7.349730 43 H 3.055405 4.069639 6.033444 6.079968 7.350437 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928493 13.250626 13.647944 12.780754 11.405856 33 H 11.075554 12.195852 12.177306 11.026034 9.778404 34 H 6.957505 8.235160 8.702274 8.003007 6.681344 35 H 8.179831 9.038417 8.958888 7.997313 7.017563 36 H 6.266692 7.325077 7.300068 6.200686 4.912001 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629528 9.736928 9.744187 8.637522 7.372451 43 H 8.475243 9.679339 9.902834 8.966662 7.654566 31 32 33 34 35 31 C 0.000000 32 H 15.059207 0.000000 33 H 13.464220 4.165480 0.000000 34 H 10.093370 5.613455 6.080086 0.000000 35 H 10.078978 8.068082 6.990109 4.187498 0.000000 36 H 8.614036 6.907120 4.888419 3.966266 5.163302 37 H 6.629583 9.734653 9.760877 5.038963 7.636599 38 H 4.579474 11.774129 11.296491 6.834116 8.511914 39 H 2.673054 14.055440 13.177928 9.004457 9.926870 40 H 2.673625 13.260586 11.199753 8.624833 8.188693 41 H 4.594424 10.786814 8.888494 6.298061 6.382624 42 H 11.046262 5.198020 2.576386 4.787132 6.238433 43 H 11.257282 4.795944 3.547661 4.770931 7.307781 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630423 2.244214 0.000000 39 H 8.328825 4.695334 2.451466 0.000000 40 H 6.509405 6.336590 4.950424 4.296916 0.000000 41 H 4.093077 4.788843 4.289260 4.949275 2.476241 42 H 2.497862 7.479697 8.880049 10.713792 8.884020 43 H 3.190408 6.906008 8.539539 10.563622 9.380965 41 42 43 41 H 0.000000 42 H 6.534168 0.000000 43 H 6.999206 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196615 0.0637309 0.0615974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0146973446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000029 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1857 239. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001119 0.000000220 -0.000000469 2 9 0.000000482 0.000001941 -0.000000533 3 9 0.000001338 -0.000000202 0.000000686 4 8 -0.000000474 -0.000000075 -0.000000176 5 1 -0.000000523 -0.000000028 -0.000000164 6 7 0.000000816 -0.000000415 0.000000629 7 7 -0.000000115 -0.000000489 0.000000014 8 7 0.000000377 -0.000000493 0.000000384 9 7 -0.000000102 -0.000000229 -0.000000089 10 7 -0.000000374 -0.000000364 -0.000000113 11 6 0.000000328 -0.000000101 0.000000097 12 6 0.000000830 -0.000000580 0.000000274 13 6 0.000000156 -0.000000797 0.000000445 14 6 -0.000000138 -0.000000336 0.000000176 15 6 0.000000364 0.000000431 0.000000051 16 6 0.000000431 0.000000913 -0.000000080 17 6 0.000000906 0.000001181 -0.000000112 18 6 0.000001344 0.000001354 -0.000000005 19 6 0.000001778 0.000000725 0.000000341 20 6 0.000001064 0.000000056 0.000000421 21 6 0.000000146 -0.000000219 0.000000124 22 6 -0.000000359 -0.000000135 -0.000000162 23 6 -0.000001269 0.000000121 -0.000000561 24 6 -0.000000768 -0.000000067 -0.000000186 25 6 -0.000000712 -0.000000079 -0.000000244 26 6 -0.000001169 0.000000033 -0.000000473 27 6 -0.000001080 -0.000000056 -0.000000407 28 6 -0.000000531 -0.000000244 -0.000000180 29 6 -0.000000075 -0.000000325 0.000000042 30 6 -0.000000191 -0.000000279 0.000000014 31 6 -0.000000627 -0.000000168 0.000000026 32 1 0.000000059 0.000000081 0.000000021 33 1 0.000001209 -0.000000917 0.000000792 34 1 -0.000000163 0.000001041 -0.000000408 35 1 0.000001513 0.000001667 0.000000050 36 1 0.000000366 -0.000000641 0.000000360 37 1 -0.000001656 0.000000288 -0.000000715 38 1 -0.000001564 0.000000188 -0.000000667 39 1 -0.000001450 0.000000086 -0.000000581 40 1 0.000000319 -0.000000492 0.000000298 41 1 0.000000189 -0.000000392 0.000000204 42 1 0.000000608 -0.000000998 0.000000562 43 1 -0.000000163 -0.000001199 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000106 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= 3.23D-11 DEPred=-6.30D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.75847559D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17861 0.82139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 -0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 -0.00000 0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 -0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R10 2.49286 0.00000 -0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 -0.00000 0.00000 2.53218 R12 2.74684 0.00000 -0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 -0.00000 0.00000 -0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 -0.00000 0.00000 2.60322 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86517 0.00000 -0.00000 0.00000 0.00000 2.86517 R19 2.05090 0.00000 -0.00000 0.00000 -0.00000 2.05090 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 -0.00000 0.00000 2.95667 R22 2.77542 -0.00000 -0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 0.00000 -0.00000 2.79718 R24 2.77852 -0.00000 -0.00000 0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73595 0.00000 -0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 -0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 -0.00000 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1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 0.00000 -0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 -0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 0.00000 1.99832 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 0.00000 0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 -0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 -0.00000 0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 -0.00000 0.00000 1.96042 A19 1.87456 -0.00000 -0.00000 0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A21 1.97072 0.00000 -0.00000 0.00000 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0.00000 0.00000 2.12062 A59 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A60 2.07411 0.00000 -0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 0.00000 -0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07308 -0.00000 0.00000 -0.00000 0.00000 2.07308 A64 2.09059 -0.00000 0.00000 -0.00000 0.00000 2.09059 A65 2.09919 0.00000 -0.00000 0.00000 -0.00000 2.09919 A66 2.09341 -0.00000 0.00000 -0.00000 0.00000 2.09341 A67 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A68 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A69 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A70 2.09071 -0.00000 0.00000 -0.00000 0.00000 2.09071 A71 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A72 2.09949 0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A74 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A75 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A76 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 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0.00000 0.00126 D91 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D100 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D106 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D109 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 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 0.000017 0.000004 NO Predicted change in Energy=-3.268397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714858 5.283717 7.309071 2 9 0 -1.130380 7.886309 3.768965 3 9 0 3.826257 9.716510 3.933253 4 8 0 3.137655 5.680847 4.877201 5 1 0 3.380824 5.430047 3.960008 6 7 0 5.335941 7.391615 0.973712 7 7 0 4.510247 5.992803 2.527537 8 7 0 5.002900 7.110391 3.114374 9 7 0 2.012585 7.549080 8.470225 10 7 0 -0.431847 9.366601 15.445771 11 6 0 4.730229 6.212090 1.245460 12 6 0 5.485292 7.930080 2.170484 13 6 0 4.930815 7.266222 4.557764 14 6 0 3.525331 6.992672 5.056350 15 6 0 2.377728 8.046678 4.914712 16 6 0 1.040004 7.523722 4.556932 17 6 0 0.084624 8.353353 4.103987 18 6 0 0.277540 9.784787 4.203545 19 6 0 1.553420 10.216485 4.185641 20 6 0 2.587020 9.398804 4.376364 21 6 0 3.030361 7.621051 6.288094 22 6 0 2.280760 6.932592 7.358756 23 6 0 1.075204 5.487417 8.887494 24 6 0 1.326191 6.745618 9.353970 25 6 0 0.940863 7.293135 10.667804 26 6 0 0.253367 6.519227 11.609346 27 6 0 -0.101852 7.047240 12.837602 28 6 0 0.228697 8.370375 13.146665 29 6 0 0.915488 9.153477 12.215191 30 6 0 1.265658 8.614952 10.988943 31 6 0 -0.136894 8.921826 14.418758 32 1 0 4.443812 5.496629 0.488038 33 1 0 5.924458 8.890472 2.396110 34 1 0 0.834949 6.468737 4.676353 35 1 0 -0.580577 10.403740 4.459139 36 1 0 3.635184 8.426708 6.690382 37 1 0 0.561186 4.674023 9.376910 38 1 0 -0.009946 5.491693 11.387314 39 1 0 -0.634238 6.439768 13.560123 40 1 0 1.171462 10.178997 12.455090 41 1 0 1.797502 9.215127 10.261738 42 1 0 5.269823 8.266255 4.808488 43 1 0 5.592502 6.534124 5.027332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845357 4.930351 4.201402 0.000000 5 H 3.743405 5.140105 4.309628 0.981466 0.000000 6 N 7.595541 7.061973 4.055017 4.795458 4.072861 7 N 5.583912 6.078090 4.038548 2.739023 1.908996 8 N 5.634131 6.216724 2.974375 2.937736 2.483905 9 N 2.562965 5.665138 5.345210 4.203081 5.167634 10 N 9.353297 11.790971 12.279737 11.748225 12.726180 11 C 6.835328 6.596804 4.508032 4.001006 3.130695 12 C 6.901049 6.806186 3.008502 4.230456 3.725768 13 C 4.673585 6.143679 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612108 2.337290 3.600070 2.810498 3.196753 17 C 4.727886 1.344100 3.985870 4.130514 4.408104 18 C 5.654185 2.403188 3.559650 5.047413 5.352891 19 C 5.840727 3.578564 2.340826 4.853871 5.128383 20 C 5.127902 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871153 3.251104 2.401358 3.216102 22 C 1.743991 5.043019 4.676839 2.908479 3.875471 23 C 1.715246 6.067835 7.070928 4.513709 5.440523 24 C 2.543586 6.207108 6.667885 4.945361 5.920056 25 C 3.989726 7.227439 7.717021 6.399722 7.376926 26 C 4.706889 8.078071 9.050445 7.371822 8.335447 27 C 6.080715 9.165264 10.091703 8.702265 9.672436 28 C 6.768577 9.488027 9.982058 9.169494 10.147714 29 C 6.299528 8.782370 8.796595 8.416845 9.385620 30 C 4.984011 7.641989 7.586360 7.033259 8.001467 31 C 8.198321 10.746041 11.237611 10.595656 11.573777 32 H 7.349763 6.895409 5.482543 4.583092 3.631659 33 H 7.407200 7.256984 2.729028 4.921766 4.570602 34 H 3.018231 2.587543 4.477516 2.442041 2.841391 35 H 6.293312 2.667598 4.490993 6.025424 6.378044 36 H 3.734812 5.615808 3.049895 3.327899 4.061972 37 H 2.445127 6.680511 8.106834 5.281976 6.153435 38 H 4.432862 8.064043 9.387681 7.233584 8.164924 39 H 6.777194 9.909864 11.104489 9.497171 10.454782 40 H 7.123241 9.273816 8.937759 9.029045 9.979991 41 H 4.917423 7.245298 6.664604 6.578782 7.519677 42 H 5.271264 6.495195 2.225569 3.351894 3.511740 43 H 4.669687 6.972018 3.800554 2.603247 2.692525 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201658 6.631429 6.149761 0.000000 10 N 15.703771 14.236838 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320801 2.198008 1.339970 7.203581 14.605114 13 C 3.609055 2.433165 1.453565 4.889113 12.317404 14 C 4.483904 2.892177 2.443018 3.775253 11.368151 15 C 4.971077 3.803241 3.318037 3.608685 10.979031 16 C 5.595712 4.301714 4.237494 4.032421 11.141336 17 C 6.188690 5.257711 5.168532 4.840240 11.398661 18 C 6.461154 5.924858 5.537843 5.119894 11.272344 19 C 5.709978 5.415868 4.763859 5.067893 11.465343 20 C 4.812839 4.326408 3.558922 4.528924 11.473724 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245963 7.168664 2.302879 7.767256 24 C 9.312579 7.570015 7.251468 1.377567 6.860779 25 C 10.644333 8.983056 8.578335 2.458342 5.386331 26 C 11.819912 10.043774 9.750491 3.742930 4.826511 27 C 13.055270 11.343753 10.981968 4.878183 3.505835 28 C 13.237171 11.694033 11.181566 5.072068 2.591268 29 C 12.207187 10.805683 10.183614 4.219299 3.506762 30 C 10.879734 9.433897 8.845310 2.835123 4.828024 31 C 14.596669 13.098711 12.549417 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129288 7.348262 14.523187 34 H 5.900862 4.283892 4.497033 4.116726 11.224204 35 H 7.498418 7.007420 6.620404 5.564385 11.036478 36 H 6.053454 4.900908 4.048601 2.563376 9.699534 37 H 10.039787 8.015496 8.055064 3.345831 7.735468 38 H 11.858807 9.958860 9.807667 4.102789 5.627077 39 H 13.963051 12.181275 11.888680 5.843227 3.487547 40 H 12.527347 11.279539 10.552025 4.848000 3.489235 41 H 10.105106 8.806827 8.111060 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119058 43 H 4.151259 2.777279 2.083056 5.069463 12.363639 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728993 4.147448 2.693469 1.564602 0.000000 16 C 5.128741 5.061704 3.899323 2.590035 1.480202 17 C 5.859848 5.751939 4.987318 3.820590 2.451459 18 C 6.429686 5.890157 5.302981 4.367072 2.817369 19 C 5.896776 4.974749 4.499926 3.878084 2.432918 20 C 4.954902 3.927217 3.173986 2.670632 1.470328 21 C 5.504805 4.803842 2.594547 1.468690 1.579009 22 C 6.625059 6.179172 3.870357 2.617946 2.687740 23 C 8.502061 8.398434 6.064359 4.790259 4.901978 24 C 8.810224 8.384720 6.022286 4.833921 4.743996 25 C 10.213154 9.657223 7.297467 6.185319 5.977498 26 C 11.293660 10.883733 8.494782 7.339731 7.187778 27 C 12.586669 12.074062 9.691822 8.585297 8.361781 28 C 12.905838 12.177939 9.853847 8.844154 8.513999 29 C 11.980776 11.102970 8.849903 7.920187 7.527294 30 C 10.616612 9.799978 7.524129 6.552372 6.201284 31 C 14.302704 13.513428 11.209902 10.236612 9.869960 32 H 1.080558 3.136397 4.464448 4.893998 5.510616 33 H 3.150224 1.079875 2.880671 4.053928 4.431099 34 H 5.197123 5.480929 4.174465 2.767139 2.219658 35 H 7.490148 6.939142 6.342648 5.371268 3.809836 36 H 5.979200 4.909075 2.751990 2.176830 2.208761 37 H 9.266447 9.315648 7.002666 5.729706 5.880973 38 H 11.218084 11.004241 8.614106 7.404879 7.356869 39 H 13.434294 13.015127 10.615805 9.482715 9.295012 40 H 12.411969 11.377164 9.218718 8.392540 7.928378 41 H 9.945470 8.984404 6.793467 5.917834 5.503873 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074937 3.652115 2.647955 22 C 3.120758 4.175535 4.701410 4.624028 3.882094 23 C 4.785556 5.663637 6.406483 6.685821 6.159125 24 C 4.868154 5.629265 6.071498 6.229781 5.779761 25 C 6.116025 6.703797 6.959523 7.137201 6.835633 26 C 7.166893 7.728060 8.093846 8.394715 8.127356 27 C 8.372596 8.832708 9.065596 9.361649 9.184358 28 C 8.669404 9.043842 9.054410 9.244618 9.139887 29 C 7.830744 8.192812 8.061761 8.124692 8.018816 30 C 6.527823 6.990415 6.956041 6.995186 6.788712 31 C 10.029726 10.332799 10.259972 10.452272 10.416184 32 H 5.678988 6.343380 7.039255 6.656101 5.813237 33 H 5.513171 6.108110 5.996191 4.905784 3.913861 34 H 1.081342 2.107693 3.395649 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393324 4.393462 3.716285 2.719981 37 H 5.619808 6.447349 7.277641 7.658504 7.171681 38 H 7.203170 7.825912 8.373759 8.753963 8.435826 39 H 9.221469 9.674559 9.978278 10.340713 10.172208 40 H 8.333587 8.617141 8.309181 8.278350 8.238830 41 H 5.998289 6.449380 6.271881 6.162893 5.940934 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344899 9.049777 9.480732 10.914472 33 H 5.013459 6.460471 8.788295 8.611403 9.788188 34 H 2.957257 3.082340 4.330638 4.711484 6.048829 35 H 4.911955 5.351999 6.820716 6.401327 7.109019 36 H 1.084771 2.124516 4.474397 3.905407 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477272 6.206929 7.349723 43 H 3.055405 4.069638 6.033443 6.079962 7.350426 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647946 12.780756 11.405858 33 H 11.075549 12.195847 12.177300 11.026029 9.778400 34 H 6.957527 8.235183 8.702296 8.003024 6.681358 35 H 8.179875 9.038468 8.958940 7.997356 7.017598 36 H 6.266687 7.325072 7.300063 6.200682 4.911997 37 H 2.912611 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629519 9.736917 9.744177 8.637514 7.372445 43 H 8.475228 9.679322 9.902818 8.966649 7.654556 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464214 4.165480 0.000000 34 H 10.093393 5.613453 6.080083 0.000000 35 H 10.079035 8.068076 6.990104 4.187498 0.000000 36 H 8.614030 6.907120 4.888418 3.966267 5.163307 37 H 6.629583 9.734655 9.760876 5.038967 7.636606 38 H 4.579474 11.774132 11.296486 6.834139 8.511958 39 H 2.673054 14.055444 13.177922 9.004484 9.926926 40 H 2.673625 13.260587 11.199748 8.624849 8.188735 41 H 4.594424 10.786815 8.888491 6.298070 6.382649 42 H 11.046250 5.198020 2.576386 4.787132 6.238434 43 H 11.257264 4.795943 3.547661 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630419 2.244214 0.000000 39 H 8.328819 4.695334 2.451466 0.000000 40 H 6.509401 6.336589 4.950424 4.296916 0.000000 41 H 4.093074 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479697 8.880039 10.713781 8.884011 43 H 3.190408 6.906008 8.539523 10.563603 9.380953 41 42 43 41 H 0.000000 42 H 6.534164 0.000000 43 H 6.999200 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196607 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0141725714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000024 0.000015 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2725 81. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2229 2137. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001034 0.000000128 -0.000000437 2 9 0.000000559 0.000001982 -0.000000428 3 9 0.000001363 -0.000000233 0.000000591 4 8 -0.000000545 -0.000000092 -0.000000166 5 1 -0.000000515 -0.000000025 -0.000000182 6 7 0.000000757 -0.000000359 0.000000483 7 7 -0.000000066 -0.000000338 0.000000069 8 7 0.000000384 -0.000000591 0.000000302 9 7 -0.000000288 -0.000000190 -0.000000053 10 7 -0.000000518 -0.000000275 -0.000000062 11 6 0.000000218 -0.000000161 0.000000137 12 6 0.000000878 -0.000000631 0.000000526 13 6 0.000000231 -0.000000825 0.000000377 14 6 0.000000004 -0.000000277 0.000000062 15 6 0.000000459 0.000000245 0.000000073 16 6 0.000000366 0.000000882 -0.000000185 17 6 0.000000770 0.000001317 -0.000000155 18 6 0.000001359 0.000001333 0.000000107 19 6 0.000001643 0.000000689 0.000000376 20 6 0.000001117 0.000000259 0.000000336 21 6 0.000000086 -0.000000257 0.000000133 22 6 -0.000000339 -0.000000130 -0.000000079 23 6 -0.000001209 0.000000120 -0.000000494 24 6 -0.000000727 -0.000000042 -0.000000280 25 6 -0.000000673 -0.000000111 -0.000000236 26 6 -0.000001184 0.000000035 -0.000000438 27 6 -0.000001131 0.000000033 -0.000000437 28 6 -0.000000589 -0.000000182 -0.000000141 29 6 -0.000000102 -0.000000388 0.000000106 30 6 -0.000000121 -0.000000267 0.000000065 31 6 -0.000000482 -0.000000311 -0.000000189 32 1 0.000000018 0.000000094 -0.000000014 33 1 0.000001235 -0.000000909 0.000000766 34 1 -0.000000161 0.000000984 -0.000000389 35 1 0.000001569 0.000001631 0.000000102 36 1 0.000000405 -0.000000610 0.000000360 37 1 -0.000001636 0.000000283 -0.000000724 38 1 -0.000001595 0.000000197 -0.000000683 39 1 -0.000001512 0.000000107 -0.000000626 40 1 0.000000334 -0.000000505 0.000000290 41 1 0.000000246 -0.000000416 0.000000233 42 1 0.000000613 -0.000001006 0.000000571 43 1 -0.000000187 -0.000001185 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000045 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= -1.64D-11 DEPred=-3.27D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.64377090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66289 0.33711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 0.00000 -0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 0.00000 2.60705 R7 2.55778 0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 -0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 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0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 -0.00000 -0.00000 -0.10103 D76 3.01427 0.00000 0.00000 -0.00000 0.00000 3.01427 D77 1.23578 0.00000 0.00000 -0.00000 -0.00000 1.23578 D78 -1.93211 0.00000 0.00000 -0.00000 0.00000 -1.93211 D79 -2.69641 -0.00000 0.00000 -0.00000 -0.00000 -2.69641 D80 0.41889 0.00000 0.00000 -0.00000 0.00000 0.41889 D81 0.00601 -0.00000 -0.00000 0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D84 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D85 -3.13153 -0.00000 -0.00001 -0.00000 -0.00001 -3.13154 D86 0.01009 -0.00000 -0.00000 -0.00001 -0.00001 0.01008 D87 0.01002 -0.00000 -0.00001 -0.00001 -0.00001 0.01001 D88 -3.13155 -0.00000 -0.00000 -0.00001 -0.00001 -3.13156 D89 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00048 0.00000 -0.00000 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-0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.146184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714862 5.283716 7.309073 2 9 0 -1.130381 7.886304 3.768967 3 9 0 3.826254 9.716510 3.933252 4 8 0 3.137657 5.680847 4.877202 5 1 0 3.380827 5.430046 3.960009 6 7 0 5.335938 7.391617 0.973711 7 7 0 4.510250 5.992803 2.527537 8 7 0 5.002900 7.110392 3.114374 9 7 0 2.012586 7.549080 8.470225 10 7 0 -0.431849 9.366603 15.445769 11 6 0 4.730229 6.212090 1.245460 12 6 0 5.485288 7.930082 2.170483 13 6 0 4.930816 7.266224 4.557763 14 6 0 3.525332 6.992673 5.056350 15 6 0 2.377728 8.046677 4.914711 16 6 0 1.040004 7.523719 4.556932 17 6 0 0.084623 8.353350 4.103988 18 6 0 0.277537 9.784783 4.203547 19 6 0 1.553416 10.216483 4.185641 20 6 0 2.587018 9.398803 4.376364 21 6 0 3.030361 7.621052 6.288094 22 6 0 2.280762 6.932592 7.358756 23 6 0 1.075207 5.487416 8.887495 24 6 0 1.326193 6.745618 9.353970 25 6 0 0.940864 7.293135 10.667804 26 6 0 0.253358 6.519231 11.609342 27 6 0 -0.101862 7.047244 12.837597 28 6 0 0.228697 8.370376 13.146665 29 6 0 0.915497 9.153474 12.215195 30 6 0 1.265668 8.614949 10.988947 31 6 0 -0.136895 8.921826 14.418758 32 1 0 4.443814 5.496629 0.488039 33 1 0 5.924453 8.890477 2.396108 34 1 0 0.834951 6.468734 4.676354 35 1 0 -0.580580 10.403736 4.459141 36 1 0 3.635183 8.426709 6.690382 37 1 0 0.561190 4.674022 9.376912 38 1 0 -0.009964 5.491699 11.387306 39 1 0 -0.634256 6.439775 13.560115 40 1 0 1.171480 10.178992 12.455097 41 1 0 1.797520 9.215121 10.261745 42 1 0 5.269822 8.266258 4.808487 43 1 0 5.592504 6.534127 5.027331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234617 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845356 4.930352 4.201402 0.000000 5 H 3.743405 5.140106 4.309628 0.981466 0.000000 6 N 7.595541 7.061972 4.055016 4.795457 4.072860 7 N 5.583912 6.078092 4.038549 2.739024 1.908996 8 N 5.634131 6.216724 2.974375 2.937736 2.483905 9 N 2.562965 5.665138 5.345210 4.203081 5.167634 10 N 9.353297 11.790968 12.279736 11.748225 12.726180 11 C 6.835328 6.596804 4.508033 4.001007 3.130696 12 C 6.901049 6.806184 3.008501 4.230456 3.725767 13 C 4.673585 6.143680 2.759343 2.414721 2.476151 14 C 3.357543 4.912391 2.961620 1.379591 1.914327 15 C 3.715685 3.693951 2.418643 2.485166 2.960477 16 C 3.612108 2.337290 3.600070 2.810498 3.196754 17 C 4.727885 1.344100 3.985870 4.130514 4.408105 18 C 5.654184 2.403189 3.559650 5.047414 5.352891 19 C 5.840726 3.578564 2.340826 4.853871 5.128384 20 C 5.127902 4.059019 1.353881 3.791733 4.068724 21 C 2.869856 4.871153 3.251103 2.401358 3.216102 22 C 1.743991 5.043019 4.676839 2.908479 3.875471 23 C 1.715246 6.067833 7.070928 4.513709 5.440523 24 C 2.543586 6.207107 6.667885 4.945361 5.920056 25 C 3.989726 7.227437 7.717021 6.399722 7.376926 26 C 4.706889 8.078062 9.050443 7.371823 8.335447 27 C 6.080715 9.165256 10.091701 8.702265 9.672436 28 C 6.768577 9.488025 9.982057 9.169494 10.147714 29 C 6.299528 8.782374 8.796595 8.416845 9.385620 30 C 4.984011 7.641995 7.586360 7.033258 8.001467 31 C 8.198321 10.746039 11.237611 10.595656 11.573777 32 H 7.349763 6.895410 5.482543 4.583092 3.631660 33 H 7.407199 7.256982 2.729026 4.921766 4.570602 34 H 3.018231 2.587543 4.477515 2.442041 2.841392 35 H 6.293311 2.667599 4.490994 6.025424 6.378045 36 H 3.734812 5.615808 3.049894 3.327898 4.061972 37 H 2.445127 6.680510 8.106834 5.281976 6.153435 38 H 4.432862 8.064028 9.387678 7.233584 8.164925 39 H 6.777194 9.909851 11.104487 9.497172 10.454782 40 H 7.123241 9.273825 8.937760 9.029045 9.979991 41 H 4.917423 7.245310 6.664606 6.578781 7.519676 42 H 5.271264 6.495196 2.225569 3.351894 3.511740 43 H 4.669687 6.972018 3.800554 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201657 6.631430 6.149762 0.000000 10 N 15.703770 14.236839 13.663466 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435245 12 C 1.320800 2.198008 1.339970 7.203581 14.605113 13 C 3.609055 2.433165 1.453565 4.889113 12.317404 14 C 4.483903 2.892178 2.443018 3.775253 11.368151 15 C 4.971076 3.803242 3.318038 3.608685 10.979030 16 C 5.595710 4.301715 4.237495 4.032421 11.141335 17 C 6.188689 5.257713 5.168532 4.840239 11.398659 18 C 6.461153 5.924860 5.537844 5.119893 11.272341 19 C 5.709977 5.415870 4.763859 5.067892 11.465342 20 C 4.812837 4.326409 3.558923 4.528923 11.473723 21 C 5.797499 4.356954 3.771496 2.408888 9.944690 22 C 7.093209 5.403193 5.045437 1.298976 8.870312 23 C 9.187371 7.245964 7.168665 2.302879 7.767256 24 C 9.312578 7.570015 7.251469 1.377567 6.860779 25 C 10.644332 8.983057 8.578335 2.458343 5.386331 26 C 11.819911 10.043775 9.750492 3.742930 4.826511 27 C 13.055269 11.343754 10.981969 4.878183 3.505835 28 C 13.237170 11.694033 11.181567 5.072068 2.591268 29 C 12.207186 10.805683 10.183614 4.219299 3.506762 30 C 10.879733 9.433897 8.845309 2.835123 4.828024 31 C 14.596668 13.098712 12.549417 6.472228 1.157401 32 H 2.150056 2.100037 3.132802 8.592946 16.201311 33 H 2.148521 3.227035 2.129288 7.348261 14.523186 34 H 5.900861 4.283894 4.497033 4.116726 11.224203 35 H 7.498417 7.007422 6.620404 5.564383 11.036474 36 H 6.053454 4.900909 4.048601 2.563376 9.699535 37 H 10.039787 8.015497 8.055065 3.345832 7.735468 38 H 11.858807 9.958862 9.807669 4.102790 5.627077 39 H 13.963050 12.181276 11.888682 5.843227 3.487547 40 H 12.527346 11.279539 10.552023 4.848000 3.489234 41 H 10.105105 8.806827 8.111058 2.455909 5.645099 42 H 3.933812 3.308818 2.068162 4.953005 12.119059 43 H 4.151259 2.777278 2.083056 5.069463 12.363640 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539145 0.000000 14 C 4.072342 3.612256 1.516181 0.000000 15 C 4.728993 4.147447 2.693470 1.564602 0.000000 16 C 5.128741 5.061702 3.899323 2.590035 1.480202 17 C 5.859849 5.751938 4.987318 3.820590 2.451459 18 C 6.429687 5.890156 5.302981 4.367072 2.817369 19 C 5.896776 4.974747 4.499926 3.878084 2.432918 20 C 4.954902 3.927216 3.173986 2.670632 1.470328 21 C 5.504805 4.803841 2.594547 1.468690 1.579009 22 C 6.625059 6.179171 3.870357 2.617946 2.687740 23 C 8.502061 8.398433 6.064359 4.790259 4.901978 24 C 8.810224 8.384719 6.022287 4.833921 4.743996 25 C 10.213154 9.657223 7.297468 6.185319 5.977497 26 C 11.293660 10.883733 8.494785 7.339732 7.187775 27 C 12.586669 12.074062 9.691824 8.585297 8.361779 28 C 12.905838 12.177938 9.853847 8.844154 8.513998 29 C 11.980776 11.102969 8.849902 7.920187 7.527296 30 C 10.616612 9.799977 7.524127 6.552371 6.201286 31 C 14.302704 13.513428 11.209903 10.236612 9.869960 32 H 1.080558 3.136397 4.464448 4.893998 5.510616 33 H 3.150224 1.079874 2.880671 4.053927 4.431097 34 H 5.197123 5.480928 4.174466 2.767139 2.219658 35 H 7.490149 6.939141 6.342648 5.371267 3.809836 36 H 5.979200 4.909074 2.751990 2.176830 2.208761 37 H 9.266447 9.315647 7.002666 5.729706 5.880973 38 H 11.218085 11.004241 8.614110 7.404880 7.356865 39 H 13.434294 13.015128 10.615808 9.482715 9.295008 40 H 12.411969 11.377163 9.218715 8.392539 7.928381 41 H 9.945470 8.984402 6.793464 5.917833 5.503878 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181473 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739513 4.074937 3.652114 2.647955 22 C 3.120758 4.175535 4.701409 4.624027 3.882094 23 C 4.785555 5.663636 6.406482 6.685820 6.159125 24 C 4.868153 5.629263 6.071496 6.229780 5.779760 25 C 6.116024 6.703796 6.959521 7.137199 6.835633 26 C 7.166888 7.728052 8.093838 8.394709 8.127353 27 C 8.372592 8.832701 9.065588 9.361643 9.184355 28 C 8.669403 9.043840 9.054407 9.244616 9.139886 29 C 7.830747 8.192816 8.061765 8.124694 8.018818 30 C 6.527827 6.990419 6.956046 6.995190 6.788715 31 C 10.029726 10.332798 10.259970 10.452270 10.416183 32 H 5.678989 6.343381 7.039256 6.656102 5.813237 33 H 5.513169 6.108107 5.996188 4.905781 3.913858 34 H 1.081342 2.107693 3.395649 3.847416 3.427103 35 H 3.306108 2.184653 1.088483 2.159585 3.324216 36 H 3.478786 4.393324 4.393461 3.716284 2.719981 37 H 5.619808 6.447348 7.277640 7.658504 7.171681 38 H 7.203161 7.825900 8.373746 8.753954 8.435821 39 H 9.221463 9.674548 9.978267 10.340705 10.172204 40 H 8.333593 8.617149 8.309189 8.278356 8.238833 41 H 5.998297 6.449391 6.271892 6.162901 5.940939 42 H 4.301861 5.233565 5.253074 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102576 4.727442 3.024653 2.507773 1.399316 27 C 7.282587 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228931 32 H 6.336534 7.344899 9.049777 9.480732 10.914472 33 H 5.013458 6.460470 8.788294 8.611403 9.788187 34 H 2.957257 3.082340 4.330637 4.711484 6.048829 35 H 4.911954 5.351998 6.820714 6.401324 7.109016 36 H 1.084771 2.124516 4.474397 3.905408 4.936014 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307113 4.853123 2.725191 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038079 2.672947 2.143075 42 H 2.760564 4.149340 6.477273 6.206929 7.349724 43 H 3.055406 4.069638 6.033443 6.079962 7.350427 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398382 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717201 2.452622 1.433867 2.452933 3.718193 32 H 11.928496 13.250629 13.647947 12.780756 11.405858 33 H 11.075549 12.195847 12.177299 11.026027 9.778398 34 H 6.957523 8.235180 8.702296 8.003027 6.681362 35 H 8.179865 9.038458 8.958937 7.997360 7.017603 36 H 6.266688 7.325073 7.300063 6.200681 4.911996 37 H 2.912610 4.248313 5.290049 5.314779 4.315768 38 H 1.083725 2.128734 3.382171 3.866585 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629521 9.736919 9.744177 8.637512 7.372443 43 H 8.475232 9.679326 9.902818 8.966647 7.654553 31 32 33 34 35 31 C 0.000000 32 H 15.059210 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093393 5.613454 6.080081 0.000000 35 H 10.079031 8.068078 6.990101 4.187498 0.000000 36 H 8.614030 6.907120 4.888417 3.966267 5.163306 37 H 6.629583 9.734655 9.760876 5.038967 7.636604 38 H 4.579474 11.774132 11.296487 6.834131 8.511942 39 H 2.673054 14.055443 13.177923 9.004477 9.926912 40 H 2.673625 13.260588 11.199745 8.624854 8.188745 41 H 4.594424 10.786816 8.888488 6.298077 6.382662 42 H 11.046251 5.198020 2.576386 4.787132 6.238434 43 H 11.257265 4.795943 3.547663 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545227 0.000000 38 H 6.630421 2.244214 0.000000 39 H 8.328821 4.695334 2.451466 0.000000 40 H 6.509399 6.336590 4.950424 4.296916 0.000000 41 H 4.093072 4.788843 4.289260 4.949275 2.476240 42 H 2.497862 7.479698 8.880043 10.713784 8.884009 43 H 3.190408 6.906009 8.539530 10.563609 9.380949 41 42 43 41 H 0.000000 42 H 6.534160 0.000000 43 H 6.999194 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196608 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0142173466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2259 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2841 2036. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001111 0.000000049 -0.000000471 2 9 0.000000643 0.000001979 -0.000000429 3 9 0.000001420 -0.000000228 0.000000585 4 8 -0.000000524 -0.000000106 -0.000000223 5 1 -0.000000521 -0.000000033 -0.000000166 6 7 0.000000868 -0.000000358 0.000000299 7 7 -0.000000040 -0.000000130 0.000000092 8 7 0.000000316 -0.000000644 0.000000324 9 7 -0.000000278 -0.000000198 0.000000058 10 7 -0.000000503 -0.000000268 0.000000037 11 6 0.000000171 -0.000000267 0.000000216 12 6 0.000000818 -0.000000720 0.000000709 13 6 0.000000217 -0.000000801 0.000000275 14 6 0.000000039 -0.000000313 0.000000091 15 6 0.000000561 0.000000217 0.000000131 16 6 0.000000239 0.000000900 -0.000000180 17 6 0.000000697 0.000001419 -0.000000207 18 6 0.000001432 0.000001304 0.000000094 19 6 0.000001448 0.000000689 0.000000345 20 6 0.000001143 0.000000332 0.000000393 21 6 0.000000148 -0.000000261 0.000000119 22 6 -0.000000404 -0.000000127 -0.000000030 23 6 -0.000001203 0.000000187 -0.000000533 24 6 -0.000000680 -0.000000030 -0.000000333 25 6 -0.000000674 -0.000000097 -0.000000253 26 6 -0.000001136 0.000000026 -0.000000421 27 6 -0.000001019 0.000000173 -0.000000320 28 6 -0.000000619 -0.000000164 -0.000000017 29 6 -0.000000245 -0.000000414 0.000000212 30 6 -0.000000204 -0.000000273 0.000000039 31 6 -0.000000404 -0.000000424 -0.000000528 32 1 0.000000028 0.000000081 -0.000000049 33 1 0.000001249 -0.000000873 0.000000772 34 1 -0.000000166 0.000000915 -0.000000383 35 1 0.000001615 0.000001599 0.000000057 36 1 0.000000413 -0.000000589 0.000000376 37 1 -0.000001641 0.000000290 -0.000000740 38 1 -0.000001535 0.000000171 -0.000000667 39 1 -0.000001420 0.000000088 -0.000000620 40 1 0.000000277 -0.000000520 0.000000247 41 1 0.000000177 -0.000000393 0.000000184 42 1 0.000000599 -0.000001006 0.000000583 43 1 -0.000000193 -0.000001182 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000074 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.50D-11 DEPred=-5.15D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.34576977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 -0.00000 0.00000 -0.00000 -0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 0.00000 0.00000 0.00000 0.00000 2.49595 R9 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R10 2.49286 -0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 -0.00000 0.00000 -0.00000 -0.00000 2.53218 R12 2.74684 -0.00000 0.00000 -0.00000 -0.00000 2.74684 R13 2.45471 0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 -0.00000 0.00000 -0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R17 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 0.00000 0.00000 0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 -0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 0.00000 0.00000 0.00000 0.00000 2.79155 R33 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R34 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 -0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 -0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 -0.00000 0.00000 -0.00000 -0.00000 1.55331 A2 1.86995 0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 -0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 0.00000 0.00000 0.00000 0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 -0.00000 0.00000 -0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 0.00000 -0.00000 -0.00000 1.99832 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 -0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 0.00000 0.00000 -0.00000 -0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 0.00000 0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 -0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 0.00000 0.00000 2.10309 A31 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A36 2.08568 0.00000 0.00000 -0.00000 -0.00000 2.08568 A37 2.02879 0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 -0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11705 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 0.00000 0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14872 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 -0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 3.13887 D5 -0.81198 -0.00000 0.00000 -0.00001 -0.00001 -0.81198 D6 1.73867 -0.00000 0.00000 -0.00001 -0.00001 1.73866 D7 2.95991 0.00000 0.00000 -0.00001 -0.00001 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D14 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 -0.00000 -0.00000 -3.13008 D19 0.00831 -0.00000 0.00000 -0.00000 -0.00000 0.00830 D20 -0.87345 0.00000 0.00000 0.00001 0.00001 -0.87344 D21 -3.02865 0.00000 0.00000 0.00001 0.00001 -3.02865 D22 1.18403 0.00000 0.00000 0.00001 0.00001 1.18404 D23 2.24967 0.00000 0.00000 0.00001 0.00001 2.24969 D24 0.09447 0.00000 0.00000 0.00001 0.00001 0.09448 D25 -1.97604 0.00000 0.00000 0.00001 0.00001 -1.97602 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D27 -3.12648 0.00000 0.00000 0.00001 0.00001 -3.12647 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 -0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35765 -0.00000 0.00000 0.00000 0.00000 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00000 0.00000 -2.66591 D33 -3.02296 0.00000 0.00000 0.00000 0.00000 -3.02296 D34 0.75569 0.00000 0.00000 0.00000 0.00000 0.75569 D35 -0.55257 0.00000 0.00000 0.00000 0.00000 -0.55257 D36 -0.92706 0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 0.00000 0.00000 2.85159 D38 1.54332 0.00000 0.00000 0.00000 0.00000 1.54333 D39 -0.04049 -0.00000 0.00000 -0.00000 -0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 0.00000 0.00000 -2.56441 D41 2.45189 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-0.00000 -0.00000 -0.20897 D60 -2.56304 0.00000 0.00000 -0.00000 -0.00000 -2.56304 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31511 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13448 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 0.00000 0.00000 -0.00000 -0.00000 0.49019 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46801 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00000 0.00000 2.68276 D73 2.75475 -0.00000 0.00000 0.00000 0.00000 2.75475 D74 -0.24312 -0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10103 0.00000 0.00000 -0.00001 -0.00001 -0.10104 D76 3.01427 -0.00000 0.00000 -0.00002 -0.00002 3.01425 D77 1.23578 0.00000 0.00000 -0.00001 -0.00001 1.23576 D78 -1.93211 -0.00000 0.00000 -0.00002 -0.00002 -1.93213 D79 -2.69641 0.00000 0.00000 -0.00001 -0.00001 -2.69642 D80 0.41889 0.00000 0.00000 -0.00002 -0.00002 0.41888 D81 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D83 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14116 D84 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D85 -3.13154 0.00000 0.00000 0.00008 0.00008 -3.13146 D86 0.01008 0.00000 0.00000 0.00008 0.00008 0.01015 D87 0.01001 0.00000 0.00000 0.00008 0.00008 0.01009 D88 -3.13156 0.00000 0.00000 0.00008 0.00008 -3.13148 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 0.00000 0.00000 0.00001 0.00001 0.00126 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.148545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714802 5.283732 7.309055 2 9 0 -1.130370 7.886326 3.768901 3 9 0 3.826271 9.716509 3.933266 4 8 0 3.137635 5.680849 4.877202 5 1 0 3.380807 5.430049 3.960009 6 7 0 5.335977 7.391604 0.973734 7 7 0 4.510244 5.992803 2.527548 8 7 0 5.002904 7.110384 3.114392 9 7 0 2.012563 7.549084 8.470223 10 7 0 -0.431785 9.366578 15.445805 11 6 0 4.730246 6.212087 1.245474 12 6 0 5.485319 7.930066 2.170509 13 6 0 4.930806 7.266214 4.557781 14 6 0 3.525315 6.992672 5.056353 15 6 0 2.377720 8.046685 4.914703 16 6 0 1.039998 7.523733 4.556906 17 6 0 0.084630 8.353367 4.103941 18 6 0 0.277551 9.784800 4.203495 19 6 0 1.553432 10.216494 4.185611 20 6 0 2.587025 9.398808 4.376355 21 6 0 3.030337 7.621055 6.288092 22 6 0 2.280725 6.932600 7.358749 23 6 0 1.075157 5.487430 8.887481 24 6 0 1.326164 6.745625 9.353966 25 6 0 0.940853 7.293135 10.667807 26 6 0 0.253426 6.519204 11.609380 27 6 0 -0.101776 7.047211 12.837643 28 6 0 0.228723 8.370365 13.146684 29 6 0 0.915446 9.153490 12.215180 30 6 0 1.265599 8.614970 10.988925 31 6 0 -0.136848 8.921808 14.418785 32 1 0 4.443830 5.496630 0.488048 33 1 0 5.924495 8.890454 2.396141 34 1 0 0.834937 6.468750 4.676328 35 1 0 -0.580568 10.403758 4.459070 36 1 0 3.635161 8.426709 6.690386 37 1 0 0.561126 4.674042 9.376893 38 1 0 -0.009842 5.491653 11.387369 39 1 0 -0.634107 6.439721 13.560189 40 1 0 1.171382 10.179023 12.455061 41 1 0 1.797393 9.215162 10.261697 42 1 0 5.269817 8.266246 4.808510 43 1 0 5.592485 6.534112 5.027355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234615 0.000000 3 F 5.958503 5.286292 0.000000 4 O 2.845359 4.930347 4.201402 0.000000 5 H 3.743406 5.140092 4.309628 0.981466 0.000000 6 N 7.595546 7.061966 4.055024 4.795461 4.072865 7 N 5.583913 6.078069 4.038545 2.739022 1.908996 8 N 5.634134 6.216713 2.974374 2.937736 2.483907 9 N 2.562965 5.665173 5.345208 4.203081 5.167633 10 N 9.353297 11.791066 12.279742 11.748222 12.726178 11 C 6.835331 6.596786 4.508033 4.001008 3.130698 12 C 6.901053 6.806182 3.008509 4.230459 3.725771 13 C 4.673588 6.143674 2.759340 2.414720 2.476153 14 C 3.357544 4.912388 2.961618 1.379591 1.914326 15 C 3.715682 3.693951 2.418642 2.485167 2.960475 16 C 3.612103 2.337290 3.600071 2.810497 3.196747 17 C 4.727883 1.344100 3.985871 4.130511 4.408094 18 C 5.654185 2.403189 3.559650 5.047412 5.352882 19 C 5.840726 3.578564 2.340825 4.853872 5.128377 20 C 5.127900 4.059019 1.353881 3.791733 4.068721 21 C 2.869857 4.871158 3.251099 2.401359 3.216102 22 C 1.743991 5.043032 4.676836 2.908479 3.875471 23 C 1.715246 6.067859 7.070926 4.513709 5.440523 24 C 2.543586 6.207150 6.667884 4.945360 5.920056 25 C 3.989726 7.227499 7.717022 6.399721 7.376925 26 C 4.706890 8.078182 9.050454 7.371820 8.335445 27 C 6.080716 9.165381 10.091712 8.702262 9.672435 28 C 6.768578 9.488110 9.982061 9.169493 10.147713 29 C 6.299528 8.782408 8.796590 8.416845 9.385620 30 C 4.984011 7.642011 7.586353 7.033259 8.001467 31 C 8.198321 10.746131 11.237615 10.595653 11.573775 32 H 7.349765 6.895386 5.482543 4.583094 3.631661 33 H 7.407205 7.256988 2.729041 4.921769 4.570606 34 H 3.018225 2.587542 4.477517 2.442040 2.841385 35 H 6.293314 2.667598 4.490993 6.025424 6.378036 36 H 3.734813 5.615814 3.049888 3.327899 4.061973 37 H 2.445126 6.680532 8.106832 5.281977 6.153436 38 H 4.432862 8.064186 9.387695 7.233580 8.164922 39 H 6.777194 9.910008 11.104502 9.497167 10.454780 40 H 7.123241 9.273829 8.937749 9.029046 9.979991 41 H 4.917424 7.245274 6.664588 6.578784 7.519677 42 H 5.271266 6.495192 2.225564 3.351894 3.511741 43 H 4.669693 6.972013 3.800551 2.603246 2.692527 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201660 6.631426 6.149758 0.000000 10 N 15.703771 14.236831 13.663455 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320801 2.198007 1.339970 7.203581 14.605108 13 C 3.609055 2.433165 1.453565 4.889107 12.317385 14 C 4.483907 2.892175 2.443018 3.775251 11.368148 15 C 4.971081 3.803235 3.318037 3.608694 10.979050 16 C 5.595714 4.301703 4.237491 4.032441 11.141380 17 C 6.188686 5.257693 5.168523 4.840271 11.398735 18 C 6.461147 5.924840 5.537834 5.119928 11.272427 19 C 5.709974 5.415854 4.763852 5.067917 11.465401 20 C 4.812841 4.326399 3.558919 4.528934 11.473751 21 C 5.797502 4.356951 3.771495 2.408888 9.944689 22 C 7.093212 5.403191 5.045436 1.298976 8.870312 23 C 9.187375 7.245963 7.168663 2.302879 7.767256 24 C 9.312581 7.570012 7.251465 1.377567 6.860779 25 C 10.644335 8.983053 8.578329 2.458342 5.386331 26 C 11.819914 10.043768 9.750480 3.742929 4.826510 27 C 13.055271 11.343746 10.981956 4.878183 3.505834 28 C 13.237172 11.694027 11.181558 5.072068 2.591268 29 C 12.207188 10.805680 10.183611 4.219299 3.506761 30 C 10.879735 9.433895 8.845308 2.835123 4.828023 31 C 14.596669 13.098704 12.549407 6.472228 1.157401 32 H 2.150057 2.100038 3.132802 8.592947 16.201314 33 H 2.148522 3.227034 2.129287 7.348263 14.523179 34 H 5.900866 4.283885 4.497031 4.116742 11.224243 35 H 7.498410 7.007401 6.620395 5.564427 11.036586 36 H 6.053455 4.900906 4.048600 2.563371 9.699524 37 H 10.039792 8.015497 8.055064 3.345831 7.735468 38 H 11.858810 9.958853 9.807652 4.102789 5.627076 39 H 13.963052 12.181266 11.888665 5.843227 3.487545 40 H 12.527347 11.279537 10.552024 4.848000 3.489235 41 H 10.105107 8.806828 8.111064 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952996 12.119036 43 H 4.151256 2.777281 2.083056 5.069453 12.363607 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612259 1.516181 0.000000 15 C 4.728992 4.147454 2.693469 1.564603 0.000000 16 C 5.128735 5.061707 3.899321 2.590034 1.480202 17 C 5.859834 5.751938 4.987314 3.820589 2.451459 18 C 6.429670 5.890154 5.302978 4.367072 2.817369 19 C 5.896764 4.974749 4.499924 3.878085 2.432919 20 C 4.954897 3.927221 3.173985 2.670632 1.470328 21 C 5.504805 4.803844 2.594547 1.468690 1.579009 22 C 6.625060 6.179174 3.870355 2.617946 2.687742 23 C 8.502063 8.398436 6.064356 4.790258 4.901982 24 C 8.810225 8.384720 6.022279 4.833919 4.744005 25 C 10.213154 9.657222 7.297457 6.185317 5.977511 26 C 11.293661 10.883728 8.494761 7.339727 7.187804 27 C 12.586670 12.074056 9.691799 8.585293 8.361808 28 C 12.905838 12.177934 9.853831 8.844151 8.514016 29 C 11.980776 11.102969 8.849898 7.920186 7.527299 30 C 10.616612 9.799979 7.524127 6.552371 6.201285 31 C 14.302703 13.513423 11.209885 10.236608 9.869979 32 H 1.080558 3.136397 4.464448 4.893998 5.510613 33 H 3.150224 1.079875 2.880670 4.053932 4.431107 34 H 5.197121 5.480933 4.174464 2.767138 2.219658 35 H 7.490130 6.939139 6.342647 5.371269 3.809838 36 H 5.979199 4.909076 2.751990 2.176830 2.208761 37 H 9.266450 9.315650 7.002664 5.729706 5.880976 38 H 11.218087 11.004233 8.614078 7.404873 7.356904 39 H 13.434295 13.015119 10.615776 9.482709 9.295045 40 H 12.411967 11.377165 9.218718 8.392539 7.928375 41 H 9.945469 8.984408 6.793477 5.917836 5.503859 42 H 4.148003 2.668053 1.085291 2.174098 2.902362 43 H 3.892271 3.181468 1.092836 2.117618 3.554614 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373877 1.347053 0.000000 20 C 2.437580 2.725645 2.347880 1.331656 0.000000 21 C 2.639683 3.739517 4.074944 3.652120 2.647956 22 C 3.120764 4.175547 4.701423 4.624037 3.882097 23 C 4.785567 5.663656 6.406504 6.685834 6.159130 24 C 4.868175 5.629299 6.071534 6.229806 5.779772 25 C 6.116054 6.703846 6.959576 7.137237 6.835650 26 C 7.166950 7.728148 8.093938 8.394779 8.127389 27 C 8.372654 8.832800 9.065694 9.361717 9.184392 28 C 8.669443 9.043907 9.054482 9.244668 9.139910 29 C 7.830759 8.192842 8.061796 8.124715 8.018824 30 C 6.527829 6.990431 6.956062 6.995199 6.788714 31 C 10.029768 10.332870 10.260051 10.452326 10.416209 32 H 5.678981 6.343362 7.039235 6.656086 5.813230 33 H 5.513179 6.108115 5.996196 4.905790 3.913870 34 H 1.081342 2.107692 3.395649 3.847418 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478789 4.393330 4.393471 3.716292 2.719982 37 H 5.619816 6.447364 7.277658 7.658515 7.171685 38 H 7.203245 7.826024 8.373873 8.754043 8.435869 39 H 9.221541 9.674671 9.978397 10.340796 10.172251 40 H 8.333588 8.617150 8.309194 8.278356 8.238827 41 H 5.998268 6.449357 6.271859 6.162873 5.940917 42 H 4.301860 5.233562 5.253072 4.242993 2.943947 43 H 4.682500 5.873572 6.284444 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424651 0.000000 24 C 3.615268 2.219693 1.365161 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024654 2.507773 1.399316 27 C 7.282586 5.975595 4.407025 3.777033 2.419864 28 C 7.446529 6.306986 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822199 7.723064 6.622630 5.703383 4.228930 32 H 6.336533 7.344900 9.049780 9.480734 10.914475 33 H 5.013463 6.460474 8.788296 8.611403 9.788186 34 H 2.957258 3.082344 4.330648 4.711503 6.048856 35 H 4.911964 5.352016 6.820743 6.401373 7.109087 36 H 1.084771 2.124515 4.474395 3.905403 4.936007 37 H 4.931793 3.482960 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725193 2.737167 2.160307 39 H 8.228432 6.870010 5.065830 4.650651 3.402159 40 H 6.930398 6.143476 5.894738 4.629144 3.402318 41 H 4.455430 3.724353 4.038078 2.672947 2.143075 42 H 2.760562 4.149337 6.477268 6.206920 7.349710 43 H 3.055406 4.069637 6.033438 6.079950 7.350408 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420456 1.397345 0.000000 30 C 2.408670 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452621 1.433867 2.452932 3.718192 32 H 11.928502 13.250635 13.647950 12.780756 11.405858 33 H 11.075542 12.195838 12.177294 11.026028 9.778401 34 H 6.957580 8.235237 8.702331 8.003037 6.681363 35 H 8.179990 9.038592 8.959033 7.997404 7.017628 36 H 6.266675 7.325059 7.300054 6.200679 4.911996 37 H 2.912611 4.248314 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402285 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629494 9.736891 9.744158 8.637506 7.372441 43 H 8.475189 9.679281 9.902791 8.966642 7.654555 31 32 33 34 35 31 C 0.000000 32 H 15.059213 0.000000 33 H 13.464206 4.165480 0.000000 34 H 10.093430 5.613449 6.080091 0.000000 35 H 10.079136 8.068054 6.990109 4.187498 0.000000 36 H 8.614020 6.907119 4.888420 3.966268 5.163319 37 H 6.629583 9.734659 9.760879 5.038974 7.636629 38 H 4.579474 11.774141 11.296476 6.834211 8.512099 39 H 2.673053 14.055452 13.177910 9.004550 9.927075 40 H 2.673624 13.260585 11.199749 8.624849 8.188756 41 H 4.594424 10.786812 8.888497 6.298051 6.382628 42 H 11.046229 5.198020 2.576386 4.787131 6.238435 43 H 11.257234 4.795944 3.547656 4.770928 7.307783 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630403 2.244216 0.000000 39 H 8.328804 4.695335 2.451466 0.000000 40 H 6.509401 6.336589 4.950423 4.296915 0.000000 41 H 4.093081 4.788842 4.289260 4.949274 2.476240 42 H 2.497860 7.479694 8.880008 10.713748 8.884010 43 H 3.190409 6.906006 8.539471 10.563551 9.380957 41 42 43 41 H 0.000000 42 H 6.534173 0.000000 43 H 6.999220 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196594 0.0637307 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0132092298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000079 0.000054 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1949 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3329 3222. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001001 0.000000363 -0.000000449 2 9 0.000000485 0.000001975 -0.000000448 3 9 0.000001350 -0.000000235 0.000000620 4 8 -0.000000779 -0.000000012 0.000000084 5 1 -0.000000404 -0.000000042 -0.000000327 6 7 0.000000613 -0.000000518 0.000000770 7 7 -0.000000165 -0.000000600 0.000000103 8 7 0.000000399 -0.000000523 0.000000242 9 7 -0.000000175 -0.000000271 -0.000000096 10 7 -0.000000494 -0.000000231 -0.000000030 11 6 0.000000398 0.000000046 -0.000000095 12 6 0.000000944 -0.000000440 0.000000366 13 6 0.000000257 -0.000000923 0.000000540 14 6 0.000000312 -0.000000061 -0.000000099 15 6 0.000000171 0.000000057 0.000000123 16 6 0.000000507 0.000000771 -0.000000167 17 6 0.000000893 0.000001569 -0.000000148 18 6 0.000001160 0.000001163 0.000000110 19 6 0.000001669 0.000000614 0.000000410 20 6 0.000001295 0.000000321 0.000000284 21 6 -0.000000209 -0.000000351 0.000000180 22 6 -0.000000149 -0.000000063 -0.000000185 23 6 -0.000001335 -0.000000018 -0.000000316 24 6 -0.000000732 -0.000000050 -0.000000276 25 6 -0.000000718 -0.000000192 -0.000000203 26 6 -0.000001190 -0.000000003 -0.000000340 27 6 -0.000001156 -0.000000417 -0.000000705 28 6 -0.000000483 -0.000000144 -0.000000338 29 6 0.000000087 -0.000000340 -0.000000229 30 6 -0.000000100 -0.000000076 0.000000082 31 6 -0.000000669 -0.000000172 0.000000263 32 1 0.000000031 0.000000099 0.000000052 33 1 0.000001224 -0.000000939 0.000000712 34 1 -0.000000142 0.000001034 -0.000000342 35 1 0.000001583 0.000001662 0.000000081 36 1 0.000000410 -0.000000627 0.000000265 37 1 -0.000001670 0.000000283 -0.000000733 38 1 -0.000001618 0.000000231 -0.000000672 39 1 -0.000001533 0.000000072 -0.000000568 40 1 0.000000330 -0.000000410 0.000000306 41 1 0.000000190 -0.000000412 0.000000282 42 1 0.000000647 -0.000001034 0.000000545 43 1 -0.000000235 -0.000001156 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000083 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= -1.68D-11 DEPred=-5.15D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.86006657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541662D-03 Quartic linear search produced a step of -0.43481. Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 -0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 -0.00000 -0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 -0.00000 -0.00000 -0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R18 2.86517 0.00000 0.00000 0.00000 0.00000 2.86517 R19 2.05090 -0.00000 0.00000 0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79718 -0.00000 -0.00000 -0.00000 -0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 -0.00000 -0.00000 0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 -0.00000 -0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 -0.00000 -0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 -0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 -0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 -0.00000 -0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 -0.00000 0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A18 1.96042 0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 0.00000 0.00000 1.97072 A22 2.00722 -0.00000 -0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 -0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 0.00000 2.15105 A28 1.94447 0.00000 -0.00000 0.00000 0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 -0.00000 0.00000 -0.00000 2.10309 A31 2.10112 -0.00000 -0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A35 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 -0.00000 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2.10888 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A67 2.09337 -0.00000 0.00000 -0.00000 0.00000 2.09337 A68 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A69 2.09576 0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 -0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 0.00000 -0.00000 3.14193 D1 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D2 3.12656 0.00000 0.00000 -0.00000 0.00000 3.12656 D3 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D4 3.13887 -0.00000 0.00000 -0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00001 -0.81198 D6 1.73866 0.00000 0.00000 0.00000 0.00001 1.73867 D7 2.95991 -0.00000 0.00000 0.00000 0.00001 2.95992 D8 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D9 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 -0.00000 0.00000 0.00000 0.00000 0.00799 D11 -3.13024 -0.00000 -0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D20 -0.87344 -0.00000 -0.00000 -0.00000 -0.00001 -0.87344 D21 -3.02865 -0.00000 -0.00000 -0.00000 -0.00001 -3.02865 D22 1.18404 -0.00000 -0.00000 -0.00000 -0.00001 1.18403 D23 2.24969 -0.00000 -0.00001 -0.00000 -0.00001 2.24968 D24 0.09448 -0.00000 -0.00001 -0.00000 -0.00001 0.09447 D25 -1.97602 -0.00000 -0.00001 -0.00000 -0.00001 -1.97603 D26 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D27 -3.12647 -0.00000 -0.00000 0.00000 -0.00000 -3.12647 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14689 0.00000 -0.00000 -0.00000 -0.00000 1.14688 D31 -1.35765 0.00000 -0.00000 -0.00000 -0.00000 -1.35766 D32 -2.66591 0.00000 -0.00000 -0.00000 -0.00000 -2.66592 D33 -3.02296 0.00000 -0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 -0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 -0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 0.00000 -0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 0.00000 -0.00000 -0.00000 -0.00000 2.85158 D38 1.54333 -0.00000 -0.00000 -0.00000 -0.00000 1.54332 D39 -0.04049 0.00000 0.00000 0.00000 0.00000 -0.04049 D40 -2.56441 -0.00000 -0.00000 0.00000 -0.00000 -2.56441 D41 2.45189 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 -0.00000 0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 -0.00000 -0.00000 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 -0.00000 -0.00000 0.00000 -0.00000 -2.35890 D46 0.21240 0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86200 -0.00000 -0.00000 -0.00000 -0.00001 -2.86201 D48 0.29381 0.00000 -0.00000 -0.00000 -0.00000 0.29381 D49 -0.26755 -0.00000 -0.00000 -0.00000 -0.00000 -0.26756 D50 2.88826 0.00000 -0.00000 -0.00000 -0.00000 2.88826 D51 2.30849 -0.00000 -0.00000 -0.00000 -0.00001 2.30848 D52 -0.81888 -0.00000 -0.00000 -0.00000 -0.00000 -0.81889 D53 0.04938 0.00000 0.00000 0.00000 0.00001 0.04939 D54 3.05221 0.00000 0.00000 0.00000 0.00001 3.05222 D55 -2.50200 -0.00000 0.00000 0.00000 0.00000 -2.50199 D56 0.50084 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21319 0.00000 0.00000 0.00000 0.00001 1.21320 D58 -2.06716 0.00000 0.00000 0.00000 0.00001 -2.06715 D59 -0.20897 0.00000 0.00000 0.00000 0.00000 -0.20896 D60 -2.56304 -0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31511 0.00000 -0.00000 0.00000 -0.00000 2.31511 D62 -0.03896 0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02149 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49019 -0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46801 0.00000 0.00000 0.00000 0.00000 -2.46801 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26246 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68275 D73 2.75475 0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 0.00000 -0.00000 -0.24312 D75 -0.10104 -0.00000 0.00001 0.00001 0.00002 -0.10103 D76 3.01425 0.00000 0.00001 0.00001 0.00002 3.01427 D77 1.23576 -0.00000 0.00001 0.00001 0.00002 1.23578 D78 -1.93213 0.00000 0.00001 0.00001 0.00002 -1.93211 D79 -2.69642 -0.00000 0.00000 0.00001 0.00002 -2.69640 D80 0.41888 0.00000 0.00001 0.00001 0.00002 0.41889 D81 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D82 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D84 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13146 -0.00000 -0.00003 -0.00000 -0.00004 -3.13150 D86 0.01015 -0.00000 -0.00003 -0.00000 -0.00004 0.01012 D87 0.01009 -0.00000 -0.00003 -0.00000 -0.00004 0.01006 D88 -3.13148 0.00000 -0.00003 -0.00000 -0.00004 -3.13152 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D91 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 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 0.000027 0.000004 NO Predicted change in Energy=-8.702684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714847 5.283719 7.309068 2 9 0 -1.130378 7.886328 3.768952 3 9 0 3.826266 9.716508 3.933257 4 8 0 3.137643 5.680848 4.877199 5 1 0 3.380815 5.430047 3.960006 6 7 0 5.335951 7.391607 0.973718 7 7 0 4.510245 5.992800 2.527539 8 7 0 5.002900 7.110385 3.114379 9 7 0 2.012577 7.549081 8.470223 10 7 0 -0.431835 9.366594 15.445778 11 6 0 4.730232 6.212085 1.245463 12 6 0 5.485300 7.930071 2.170491 13 6 0 4.930812 7.266215 4.557768 14 6 0 3.525325 6.992672 5.056349 15 6 0 2.377727 8.046683 4.914710 16 6 0 1.040001 7.523732 4.556926 17 6 0 0.084627 8.353367 4.103977 18 6 0 0.277549 9.784800 4.203535 19 6 0 1.553430 10.216493 4.185635 20 6 0 2.587026 9.398807 4.376363 21 6 0 3.030355 7.621052 6.288094 22 6 0 2.280750 6.932594 7.358754 23 6 0 1.075195 5.487418 8.887491 24 6 0 1.326184 6.745619 9.353968 25 6 0 0.940859 7.293134 10.667804 26 6 0 0.253398 6.519215 11.609361 27 6 0 -0.101818 7.047226 12.837619 28 6 0 0.228701 8.370372 13.146669 29 6 0 0.915458 9.153486 12.215180 30 6 0 1.265625 8.614962 10.988931 31 6 0 -0.136885 8.921820 14.418764 32 1 0 4.443816 5.496626 0.488040 33 1 0 5.924470 8.890462 2.396118 34 1 0 0.834942 6.468748 4.676347 35 1 0 -0.580566 10.403757 4.459125 36 1 0 3.635181 8.426705 6.690383 37 1 0 0.561174 4.674026 9.376907 38 1 0 -0.009890 5.491671 11.387340 39 1 0 -0.634176 6.439744 13.560152 40 1 0 1.171409 10.179014 12.455069 41 1 0 1.797444 9.215145 10.261714 42 1 0 5.269823 8.266247 4.808494 43 1 0 5.592494 6.534114 5.027338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234625 0.000000 3 F 5.958507 5.286291 0.000000 4 O 2.845356 4.930351 4.201402 0.000000 5 H 3.743404 5.140104 4.309628 0.981466 0.000000 6 N 7.595542 7.061975 4.055020 4.795458 4.072861 7 N 5.583911 6.078090 4.038548 2.739023 1.908996 8 N 5.634130 6.216724 2.974375 2.937736 2.483905 9 N 2.562965 5.665144 5.345210 4.203081 5.167634 10 N 9.353297 11.790989 12.279740 11.748224 12.726180 11 C 6.835328 6.596805 4.508034 4.001007 3.130696 12 C 6.901049 6.806187 3.008503 4.230456 3.725768 13 C 4.673583 6.143679 2.759342 2.414721 2.476151 14 C 3.357542 4.912390 2.961619 1.379591 1.914327 15 C 3.715687 3.693951 2.418643 2.485166 2.960477 16 C 3.612113 2.337290 3.600070 2.810497 3.196754 17 C 4.727892 1.344100 3.985870 4.130513 4.408104 18 C 5.654192 2.403189 3.559650 5.047413 5.352890 19 C 5.840732 3.578564 2.340826 4.853871 5.128383 20 C 5.127905 4.059019 1.353881 3.791732 4.068724 21 C 2.869856 4.871154 3.251103 2.401359 3.216102 22 C 1.743991 5.043023 4.676839 2.908479 3.875471 23 C 1.715246 6.067847 7.070929 4.513708 5.440523 24 C 2.543586 6.207119 6.667886 4.945360 5.920056 25 C 3.989726 7.227452 7.717023 6.399721 7.376925 26 C 4.706889 8.078110 9.050450 7.371821 8.335446 27 C 6.080715 9.165301 10.091708 8.702263 9.672435 28 C 6.768577 9.488044 9.982060 9.169494 10.147714 29 C 6.299528 8.782363 8.796593 8.416845 9.385621 30 C 4.984011 7.641978 7.586357 7.033259 8.001468 31 C 8.198321 10.746059 11.237614 10.595655 11.573777 32 H 7.349763 6.895411 5.482544 4.583092 3.631660 33 H 7.407199 7.256985 2.729030 4.921766 4.570602 34 H 3.018235 2.587543 4.477516 2.442040 2.841393 35 H 6.293320 2.667598 4.490993 6.025424 6.378044 36 H 3.734811 5.615810 3.049894 3.327899 4.061972 37 H 2.445127 6.680524 8.106835 5.281975 6.153434 38 H 4.432862 8.064101 9.387689 7.233581 8.164923 39 H 6.777194 9.909915 11.104496 9.497169 10.454780 40 H 7.123241 9.273795 8.937755 9.029047 9.979992 41 H 4.917424 7.245265 6.664597 6.578784 7.519678 42 H 5.271262 6.495195 2.225568 3.351894 3.511739 43 H 4.669682 6.972017 3.800553 2.603247 2.692524 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355022 0.000000 9 N 8.201659 6.631429 6.149761 0.000000 10 N 15.703772 14.236837 13.663464 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833924 15.435246 12 C 1.320801 2.198008 1.339970 7.203582 14.605113 13 C 3.609055 2.433165 1.453565 4.889112 12.317400 14 C 4.483904 2.892178 2.443018 3.775253 11.368151 15 C 4.971080 3.803242 3.318039 3.608687 10.979035 16 C 5.595715 4.301715 4.237495 4.032424 11.141344 17 C 6.188692 5.257711 5.168532 4.840245 11.398676 18 C 6.461155 5.924858 5.537843 5.119901 11.272362 19 C 5.709979 5.415868 4.763858 5.067899 11.465357 20 C 4.812841 4.326408 3.558923 4.528926 11.473731 21 C 5.797500 4.356954 3.771496 2.408888 9.944690 22 C 7.093210 5.403193 5.045437 1.298976 8.870312 23 C 9.187372 7.245962 7.168663 2.302879 7.767256 24 C 9.312579 7.570014 7.251467 1.377567 6.860779 25 C 10.644334 8.983056 8.578334 2.458343 5.386331 26 C 11.819912 10.043772 9.750486 3.742930 4.826511 27 C 13.055270 11.343750 10.981964 4.878183 3.505835 28 C 13.237172 11.694032 11.181565 5.072068 2.591268 29 C 12.207189 10.805684 10.183616 4.219299 3.506761 30 C 10.879735 9.433898 8.845312 2.835123 4.828024 31 C 14.596670 13.098710 12.549415 6.472228 1.157401 32 H 2.150056 2.100038 3.132802 8.592947 16.201313 33 H 2.148521 3.227035 2.129287 7.348263 14.523186 34 H 5.900866 4.283895 4.497035 4.116727 11.224210 35 H 7.498419 7.007419 6.620404 5.564393 11.036502 36 H 6.053455 4.900908 4.048600 2.563376 9.699533 37 H 10.039787 8.015495 8.055063 3.345831 7.735468 38 H 11.858807 9.958856 9.807660 4.102789 5.627076 39 H 13.963051 12.181271 11.888674 5.843227 3.487547 40 H 12.527349 11.279541 10.552028 4.848000 3.489235 41 H 10.105108 8.806830 8.111065 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.953003 12.119054 43 H 4.151258 2.777279 2.083056 5.069460 12.363631 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612257 1.516181 0.000000 15 C 4.728996 4.147450 2.693470 1.564603 0.000000 16 C 5.128743 5.061706 3.899323 2.590035 1.480202 17 C 5.859850 5.751940 4.987317 3.820590 2.451459 18 C 6.429687 5.890158 5.302981 4.367072 2.817369 19 C 5.896776 4.974749 4.499926 3.878084 2.432918 20 C 4.954903 3.927219 3.173986 2.670632 1.470328 21 C 5.504806 4.803842 2.594547 1.468690 1.579009 22 C 6.625060 6.179172 3.870355 2.617946 2.687740 23 C 8.502061 8.398433 6.064356 4.790258 4.901981 24 C 8.810225 8.384719 6.022284 4.833920 4.743999 25 C 10.213154 9.657223 7.297464 6.185318 5.977501 26 C 11.293660 10.883731 8.494774 7.339730 7.187788 27 C 12.586669 12.074060 9.691814 8.585295 8.361791 28 C 12.905839 12.177938 9.853843 8.844154 8.514003 29 C 11.980777 11.102972 8.849905 7.920188 7.527291 30 C 10.616613 9.799980 7.524132 6.552373 6.201280 31 C 14.302704 13.513428 11.209899 10.236611 9.869964 32 H 1.080558 3.136397 4.464448 4.893999 5.510618 33 H 3.150224 1.079875 2.880671 4.053929 4.431101 34 H 5.197127 5.480931 4.174466 2.767139 2.219658 35 H 7.490148 6.939143 6.342648 5.371268 3.809837 36 H 5.979200 4.909075 2.751989 2.176830 2.208761 37 H 9.266447 9.315647 7.002662 5.729705 5.880976 38 H 11.218085 11.004236 8.614093 7.404876 7.356884 39 H 13.434294 13.015124 10.615793 9.482712 9.295025 40 H 12.411970 11.377168 9.218724 8.392541 7.928370 41 H 9.945471 8.984408 6.793477 5.917836 5.503861 42 H 4.148003 2.668053 1.085291 2.174098 2.902363 43 H 3.892271 3.181472 1.092836 2.117618 3.554613 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447802 0.000000 19 C 2.766303 2.373876 1.347053 0.000000 20 C 2.437580 2.725645 2.347881 1.331656 0.000000 21 C 2.639682 3.739514 4.074939 3.652116 2.647956 22 C 3.120759 4.175539 4.701414 4.624031 3.882096 23 C 4.785562 5.663647 6.406495 6.685829 6.159130 24 C 4.868159 5.629274 6.071509 6.229789 5.779765 25 C 6.116031 6.703809 6.959537 7.137211 6.835638 26 C 7.166913 7.728091 8.093880 8.394740 8.127370 27 C 8.372615 8.832738 9.065629 9.361673 9.184371 28 C 8.669411 9.043856 9.054426 9.244631 9.139893 29 C 7.830738 8.192807 8.061758 8.124690 8.018814 30 C 6.527815 6.990406 6.956034 6.995181 6.788709 31 C 10.029734 10.332814 10.259990 10.452285 10.416191 32 H 5.678991 6.343382 7.039255 6.656101 5.813239 33 H 5.513173 6.108111 5.996192 4.905785 3.913862 34 H 1.081342 2.107693 3.395650 3.847417 3.427103 35 H 3.306108 2.184653 1.088483 2.159584 3.324216 36 H 3.478787 4.393325 4.393464 3.716287 2.719982 37 H 5.619815 6.447359 7.277653 7.658513 7.171686 38 H 7.203201 7.825958 8.373806 8.753997 8.435846 39 H 9.221495 9.674599 9.978322 10.340745 10.172226 40 H 8.333574 8.617124 8.309164 8.278338 8.238822 41 H 5.998267 6.449351 6.271851 6.162871 5.940920 42 H 4.301861 5.233564 5.253073 4.242993 2.943948 43 H 4.682502 5.873575 6.284445 5.530137 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615269 2.219693 1.365162 0.000000 25 C 4.863680 3.588190 2.539325 1.474589 0.000000 26 C 6.102575 4.727442 3.024653 2.507773 1.399316 27 C 7.282586 5.975595 4.407024 3.777033 2.419864 28 C 7.446529 6.306986 5.212347 4.269528 2.795064 29 C 6.476998 5.511920 4.953693 3.762054 2.419902 30 C 5.118593 4.127835 3.772776 2.484192 1.398507 31 C 8.822200 7.723065 6.622630 5.703383 4.228930 32 H 6.336535 7.344900 9.049778 9.480733 10.914474 33 H 5.013460 6.460472 8.788294 8.611403 9.788188 34 H 2.957257 3.082340 4.330643 4.711488 6.048833 35 H 4.911957 5.352004 6.820730 6.401340 7.109037 36 H 1.084771 2.124516 4.474396 3.905407 4.936013 37 H 4.931793 3.482961 1.079515 2.208453 2.944538 38 H 6.307112 4.853123 2.725192 2.737167 2.160307 39 H 8.228433 6.870010 5.065829 4.650651 3.402159 40 H 6.930399 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038079 2.672947 2.143075 42 H 2.760563 4.149339 6.477269 6.206926 7.349720 43 H 3.055404 4.069636 6.033436 6.079956 7.350420 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928498 13.250631 13.647948 12.780757 11.405859 33 H 11.075546 12.195844 12.177299 11.026031 9.778403 34 H 6.957544 8.235199 8.702302 8.003018 6.681349 35 H 8.179917 9.038510 8.958961 7.997353 7.017590 36 H 6.266683 7.325068 7.300062 6.200684 4.912000 37 H 2.912611 4.248313 5.290049 5.314779 4.315767 38 H 1.083725 2.128734 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402286 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629510 9.736908 9.744173 8.637516 7.372448 43 H 8.475211 9.679306 9.902811 8.966652 7.654561 31 32 33 34 35 31 C 0.000000 32 H 15.059211 0.000000 33 H 13.464213 4.165480 0.000000 34 H 10.093399 5.613458 6.080085 0.000000 35 H 10.079057 8.068077 6.990104 4.187498 0.000000 36 H 8.614029 6.907120 4.888418 3.966267 5.163310 37 H 6.629583 9.734656 9.760875 5.038972 7.636620 38 H 4.579474 11.774135 11.296481 6.834168 8.512017 39 H 2.673054 14.055446 13.177918 9.004506 9.926981 40 H 2.673625 13.260587 11.199752 8.624836 8.188715 41 H 4.594424 10.786815 8.888496 6.298050 6.382615 42 H 11.046246 5.198020 2.576386 4.787132 6.238434 43 H 11.257256 4.795943 3.547661 4.770930 7.307782 36 37 38 39 40 36 H 0.000000 37 H 5.545226 0.000000 38 H 6.630412 2.244215 0.000000 39 H 8.328814 4.695334 2.451466 0.000000 40 H 6.509405 6.336589 4.950424 4.296916 0.000000 41 H 4.093082 4.788843 4.289260 4.949275 2.476240 42 H 2.497861 7.479694 8.880026 10.713768 8.884018 43 H 3.190407 6.906002 8.539498 10.563581 9.380963 41 42 43 41 H 0.000000 42 H 6.534174 0.000000 43 H 6.999217 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196603 0.0637308 0.0615973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0137829491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= 0.000041 -0.000026 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3329 3222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1940 58. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 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 -0.000001032 0.000000376 -0.000000442 2 9 0.000000411 0.000001935 -0.000000505 3 9 0.000001365 -0.000000178 0.000000619 4 8 -0.000000527 -0.000000065 -0.000000142 5 1 -0.000000516 -0.000000027 -0.000000180 6 7 0.000000739 -0.000000491 0.000000742 7 7 -0.000000236 -0.000000588 0.000000021 8 7 0.000000416 -0.000000425 0.000000436 9 7 -0.000000007 -0.000000191 -0.000000201 10 7 -0.000000454 -0.000000307 -0.000000076 11 6 0.000000387 0.000000063 -0.000000050 12 6 0.000000924 -0.000000610 0.000000140 13 6 0.000000171 -0.000000843 0.000000556 14 6 -0.000000047 -0.000000195 0.000000133 15 6 0.000000258 0.000000190 0.000000070 16 6 0.000000482 0.000000906 -0.000000109 17 6 0.000001034 0.000001279 -0.000000071 18 6 0.000001164 0.000001242 0.000000066 19 6 0.000001664 0.000000944 0.000000298 20 6 0.000001259 -0.000000053 0.000000484 21 6 -0.000000032 -0.000000312 0.000000167 22 6 -0.000000256 -0.000000163 -0.000000263 23 6 -0.000001306 0.000000030 -0.000000570 24 6 -0.000000811 -0.000000116 -0.000000108 25 6 -0.000000709 -0.000000076 -0.000000212 26 6 -0.000001144 -0.000000001 -0.000000372 27 6 -0.000001081 0.000000005 -0.000000433 28 6 -0.000000552 -0.000000206 -0.000000193 29 6 -0.000000120 -0.000000384 0.000000094 30 6 -0.000000205 -0.000000191 0.000000043 31 6 -0.000000546 -0.000000264 -0.000000113 32 1 0.000000030 0.000000088 0.000000047 33 1 0.000001216 -0.000000933 0.000000797 34 1 -0.000000154 0.000001091 -0.000000387 35 1 0.000001575 0.000001643 0.000000042 36 1 0.000000374 -0.000000635 0.000000316 37 1 -0.000001683 0.000000275 -0.000000706 38 1 -0.000001554 0.000000172 -0.000000672 39 1 -0.000001446 0.000000084 -0.000000597 40 1 0.000000297 -0.000000485 0.000000272 41 1 0.000000193 -0.000000384 0.000000198 42 1 0.000000619 -0.000000998 0.000000549 43 1 -0.000000159 -0.000001200 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000073 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= -3.18D-11 DEPred=-8.70D-12 R= 3.66D+00 Trust test= 3.66D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.97460198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.25541667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29566 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53998 0.00000 0.00000 0.00000 0.00000 2.53998 R4 2.55846 0.00000 0.00000 0.00000 0.00000 2.55846 R5 1.85470 -0.00000 0.00000 -0.00000 -0.00000 1.85470 R6 2.60705 -0.00000 0.00000 -0.00000 -0.00000 2.60705 R7 2.55778 -0.00000 0.00000 0.00000 0.00000 2.55778 R8 2.49595 -0.00000 0.00000 -0.00000 -0.00000 2.49595 R9 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 -0.00000 -0.00000 2.49286 R11 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R12 2.74684 0.00000 0.00000 0.00000 0.00000 2.74684 R13 2.45471 -0.00000 0.00000 0.00000 0.00000 2.45471 R14 2.60322 0.00000 0.00000 0.00000 0.00000 2.60322 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R18 2.86517 0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 0.00000 0.00000 -0.00000 -0.00000 2.05090 R20 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R21 2.95667 -0.00000 0.00000 0.00000 0.00000 2.95667 R22 2.77542 -0.00000 0.00000 -0.00000 -0.00000 2.77542 R23 2.79718 -0.00000 0.00000 -0.00000 -0.00000 2.79717 R24 2.77852 -0.00000 0.00000 -0.00000 -0.00000 2.77852 R25 2.98389 -0.00000 0.00000 0.00000 0.00000 2.98389 R26 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73595 0.00000 0.00000 -0.00000 -0.00000 2.73595 R29 2.54556 0.00000 0.00000 0.00000 0.00000 2.54556 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.51647 0.00000 0.00000 0.00000 0.00000 2.51647 R32 2.79155 -0.00000 0.00000 -0.00000 -0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R35 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64432 0.00000 0.00000 -0.00000 -0.00000 2.64432 R38 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R39 2.61411 -0.00000 0.00000 0.00000 0.00000 2.61411 R40 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R41 2.64256 -0.00000 0.00000 -0.00000 -0.00000 2.64256 R42 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R43 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R44 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70962 R45 2.61597 -0.00000 0.00000 0.00000 0.00000 2.61597 R46 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R47 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A1 1.55331 0.00000 0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 -0.00000 -0.00000 1.86995 A3 1.79667 0.00000 0.00000 -0.00000 -0.00000 1.79667 A4 1.79587 -0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 -0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28069 0.00000 0.00000 -0.00000 -0.00000 2.28069 A8 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A9 1.99832 0.00000 0.00000 0.00000 0.00000 1.99832 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12584 -0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A13 2.21165 0.00000 0.00000 0.00000 0.00000 2.21165 A14 2.14512 -0.00000 0.00000 -0.00000 -0.00000 2.14512 A15 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A16 1.88883 -0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A18 1.96042 -0.00000 0.00000 0.00000 0.00000 1.96042 A19 1.87456 -0.00000 0.00000 -0.00000 -0.00000 1.87456 A20 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A21 1.97072 -0.00000 0.00000 -0.00000 -0.00000 1.97072 A22 2.00722 0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 0.00000 0.00000 0.00000 0.00000 2.00538 A24 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A25 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A26 2.03393 -0.00000 0.00000 -0.00000 -0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A28 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A29 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A30 2.10309 -0.00000 0.00000 -0.00000 -0.00000 2.10309 A31 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A32 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A33 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A34 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A35 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A37 2.02879 -0.00000 0.00000 0.00000 0.00000 2.02879 A38 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A39 2.17437 0.00000 0.00000 -0.00000 -0.00000 2.17437 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10207 A44 2.18887 -0.00000 0.00000 -0.00000 -0.00000 2.18887 A45 2.02737 0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14872 0.00000 0.00000 0.00000 0.00000 2.14873 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 -0.00000 0.00000 -0.00000 -0.00000 1.93936 A49 1.98898 -0.00000 0.00000 0.00000 0.00000 1.98898 A50 2.19523 -0.00000 0.00000 0.00000 0.00000 2.19523 A51 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A52 1.93407 -0.00000 0.00000 0.00000 0.00000 1.93407 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99319 -0.00000 0.00000 -0.00000 -0.00000 1.99319 A56 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A57 2.21257 0.00000 0.00000 0.00000 0.00000 2.21257 A58 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A61 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A62 2.10123 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 3.13886 D5 -0.81198 -0.00000 0.00000 -0.00001 -0.00001 -0.81198 D6 1.73867 -0.00000 0.00000 -0.00001 -0.00001 1.73866 D7 2.95992 0.00000 0.00000 -0.00001 -0.00001 2.95991 D8 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D9 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D10 0.00799 0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D12 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D13 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D14 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D15 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D16 -0.00543 -0.00000 0.00000 0.00000 0.00000 -0.00543 D17 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D18 -3.13008 -0.00000 0.00000 -0.00000 -0.00000 -3.13008 D19 0.00830 -0.00000 0.00000 -0.00000 -0.00000 0.00830 D20 -0.87344 0.00000 0.00000 0.00001 0.00001 -0.87344 D21 -3.02865 -0.00000 0.00000 0.00001 0.00001 -3.02865 D22 1.18403 0.00000 0.00000 0.00000 0.00000 1.18404 D23 2.24968 0.00000 0.00000 0.00001 0.00001 2.24969 D24 0.09447 0.00000 0.00000 0.00001 0.00001 0.09448 D25 -1.97603 0.00000 0.00000 0.00001 0.00001 -1.97602 D26 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D28 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D29 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D30 1.14688 0.00000 0.00000 0.00000 0.00000 1.14689 D31 -1.35766 -0.00000 0.00000 0.00001 0.00001 -1.35765 D32 -2.66592 -0.00000 0.00000 0.00001 0.00001 -2.66591 D33 -3.02296 0.00000 0.00000 0.00000 0.00000 -3.02295 D34 0.75569 0.00000 0.00000 0.00001 0.00001 0.75569 D35 -0.55257 -0.00000 0.00000 0.00001 0.00001 -0.55257 D36 -0.92706 0.00000 0.00000 0.00000 0.00000 -0.92706 D37 2.85158 -0.00000 0.00000 0.00001 0.00001 2.85159 D38 1.54332 -0.00000 0.00000 0.00001 0.00001 1.54333 D39 -0.04049 -0.00000 0.00000 -0.00001 -0.00001 -0.04050 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45189 -0.00000 0.00000 -0.00001 -0.00001 2.45188 D42 -0.07203 -0.00000 0.00000 -0.00000 -0.00000 -0.07203 D43 0.09913 0.00000 0.00000 0.00001 0.00001 0.09913 D44 2.67043 0.00000 0.00000 0.00000 0.00000 2.67043 D45 -2.35890 0.00000 0.00000 0.00001 0.00001 -2.35889 D46 0.21241 0.00000 0.00000 -0.00000 -0.00000 0.21240 D47 -2.86201 0.00000 0.00000 0.00001 0.00001 -2.86199 D48 0.29381 0.00000 0.00000 0.00001 0.00001 0.29382 D49 -0.26756 0.00000 0.00000 0.00001 0.00001 -0.26755 D50 2.88826 0.00000 0.00000 0.00000 0.00000 2.88826 D51 2.30848 0.00000 0.00000 0.00001 0.00001 2.30850 D52 -0.81889 0.00000 0.00000 0.00001 0.00001 -0.81888 D53 0.04939 -0.00000 0.00000 -0.00002 -0.00002 0.04937 D54 3.05222 -0.00000 0.00000 -0.00001 -0.00001 3.05221 D55 -2.50199 -0.00000 0.00000 -0.00001 -0.00001 -2.50200 D56 0.50084 -0.00000 0.00000 -0.00001 -0.00001 0.50083 D57 1.21320 -0.00000 0.00000 -0.00002 -0.00002 1.21318 D58 -2.06715 -0.00000 0.00000 -0.00002 -0.00002 -2.06717 D59 -0.20896 0.00000 0.00000 -0.00000 -0.00000 -0.20897 D60 -2.56304 -0.00000 0.00000 -0.00001 -0.00001 -2.56305 D61 2.31511 0.00000 0.00000 0.00000 0.00000 2.31512 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D64 -0.20270 -0.00000 0.00000 -0.00000 -0.00000 -0.20270 D65 -0.02149 -0.00000 0.00000 0.00000 0.00000 -0.02148 D66 2.92453 0.00000 0.00000 0.00000 0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 -0.00000 -2.84298 D68 0.48200 0.00000 0.00000 -0.00000 -0.00000 0.48200 D69 0.49019 -0.00000 0.00000 -0.00000 -0.00000 0.49018 D70 -2.46801 -0.00000 0.00000 -0.00000 -0.00000 -2.46802 D71 -0.26246 0.00000 0.00000 0.00000 0.00000 -0.26245 D72 2.68275 0.00000 0.00000 0.00001 0.00001 2.68276 D73 2.75475 0.00000 0.00000 0.00001 0.00001 2.75476 D74 -0.24312 0.00000 0.00000 0.00000 0.00000 -0.24312 D75 -0.10103 -0.00000 0.00000 -0.00004 -0.00004 -0.10106 D76 3.01427 -0.00000 0.00000 -0.00004 -0.00004 3.01423 D77 1.23578 -0.00000 0.00000 -0.00003 -0.00003 1.23575 D78 -1.93211 -0.00000 0.00000 -0.00004 -0.00004 -1.93214 D79 -2.69640 0.00000 0.00000 -0.00003 -0.00003 -2.69643 D80 0.41889 -0.00000 0.00000 -0.00003 -0.00003 0.41886 D81 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D82 -3.13554 0.00000 0.00000 0.00001 0.00001 -3.13553 D83 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D84 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D85 -3.13150 0.00000 0.00000 0.00008 0.00008 -3.13142 D86 0.01012 0.00000 0.00000 0.00007 0.00007 0.01019 D87 0.01006 0.00000 0.00000 0.00007 0.00007 0.01013 D88 -3.13152 0.00000 0.00000 0.00007 0.00007 -3.13145 D89 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D90 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D91 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D92 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14034 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D98 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D99 3.14038 -0.00000 0.00000 -0.00001 -0.00001 3.14038 D100 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D105 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D107 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D108 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D109 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D112 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.530689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714758 5.283746 7.309042 2 9 0 -1.130364 7.886327 3.768849 3 9 0 3.826278 9.716510 3.933279 4 8 0 3.137623 5.680852 4.877204 5 1 0 3.380800 5.430050 3.960014 6 7 0 5.335998 7.391601 0.973751 7 7 0 4.510250 5.992802 2.527558 8 7 0 5.002908 7.110382 3.114406 9 7 0 2.012550 7.549086 8.470223 10 7 0 -0.431737 9.366561 15.445832 11 6 0 4.730262 6.212085 1.245486 12 6 0 5.485332 7.930063 2.170526 13 6 0 4.930800 7.266212 4.557794 14 6 0 3.525305 6.992674 5.056356 15 6 0 2.377711 8.046688 4.914695 16 6 0 1.039994 7.523737 4.556885 17 6 0 0.084633 8.353369 4.103902 18 6 0 0.277553 9.784802 4.203451 19 6 0 1.553435 10.216497 4.185584 20 6 0 2.587024 9.398810 4.376347 21 6 0 3.030318 7.621060 6.288090 22 6 0 2.280701 6.932607 7.358744 23 6 0 1.075120 5.487442 8.887472 24 6 0 1.326146 6.745630 9.353964 25 6 0 0.940848 7.293136 10.667811 26 6 0 0.253455 6.519193 11.609399 27 6 0 -0.101735 7.047196 12.837668 28 6 0 0.228745 8.370356 13.146700 29 6 0 0.915434 9.153493 12.215181 30 6 0 1.265575 8.614977 10.988920 31 6 0 -0.136812 8.921795 14.418807 32 1 0 4.443851 5.496629 0.488058 33 1 0 5.924509 8.890449 2.396162 34 1 0 0.834929 6.468755 4.676310 35 1 0 -0.580570 10.403762 4.459008 36 1 0 3.635140 8.426713 6.690386 37 1 0 0.561079 4.674057 9.376879 38 1 0 -0.009794 5.491636 11.387396 39 1 0 -0.634038 6.439696 13.560226 40 1 0 1.171356 10.179032 12.455055 41 1 0 1.797343 9.215178 10.261681 42 1 0 5.269812 8.266242 4.808526 43 1 0 5.592473 6.534108 5.027373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234607 0.000000 3 F 5.958497 5.286294 0.000000 4 O 2.845360 4.930344 4.201402 0.000000 5 H 3.743406 5.140082 4.309629 0.981466 0.000000 6 N 7.595548 7.061952 4.055030 4.795463 4.072867 7 N 5.583916 6.078056 4.038548 2.739024 1.908999 8 N 5.634137 6.216704 2.974376 2.937737 2.483909 9 N 2.562965 5.665206 5.345203 4.203079 5.167632 10 N 9.353297 11.791145 12.279740 11.748220 12.726177 11 C 6.835334 6.596771 4.508039 4.001010 3.130701 12 C 6.901055 6.806172 3.008513 4.230460 3.725773 13 C 4.673592 6.143670 2.759338 2.414720 2.476153 14 C 3.357545 4.912386 2.961616 1.379591 1.914326 15 C 3.715677 3.693950 2.418641 2.485167 2.960473 16 C 3.612095 2.337290 3.600072 2.810495 3.196742 17 C 4.727876 1.344100 3.985872 4.130508 4.408086 18 C 5.654181 2.403188 3.559650 5.047411 5.352875 19 C 5.840723 3.578566 2.340825 4.853872 5.128375 20 C 5.127894 4.059018 1.353881 3.791732 4.068719 21 C 2.869856 4.871161 3.251091 2.401358 3.216101 22 C 1.743991 5.043044 4.676829 2.908478 3.875470 23 C 1.715246 6.067875 7.070920 4.513709 5.440523 24 C 2.543586 6.207185 6.667879 4.945359 5.920055 25 C 3.989726 7.227550 7.717018 6.399720 7.376924 26 C 4.706890 8.078257 9.050454 7.371817 8.335444 27 C 6.080716 9.165462 10.091712 8.702259 9.672433 28 C 6.768578 9.488179 9.982058 9.169491 10.147712 29 C 6.299528 8.782455 8.796584 8.416844 9.385619 30 C 4.984011 7.642047 7.586345 7.033258 8.001466 31 C 8.198322 10.746206 11.237613 10.595651 11.573774 32 H 7.349767 6.895369 5.482549 4.583096 3.631664 33 H 7.407206 7.256980 2.729044 4.921770 4.570607 34 H 3.018215 2.587542 4.477519 2.442038 2.841382 35 H 6.293313 2.667596 4.490993 6.025424 6.378030 36 H 3.734815 5.615818 3.049876 3.327898 4.061972 37 H 2.445127 6.680543 8.106826 5.281977 6.153436 38 H 4.432863 8.064272 9.387698 7.233577 8.164921 39 H 6.777194 9.910103 11.104505 9.497165 10.454778 40 H 7.123241 9.273866 8.937740 9.029045 9.979990 41 H 4.917424 7.245286 6.664576 6.578784 7.519677 42 H 5.271269 6.495192 2.225561 3.351893 3.511741 43 H 4.669699 6.972009 3.800548 2.603244 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631425 6.149754 0.000000 10 N 15.703769 14.236828 13.663447 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203578 14.605101 13 C 3.609055 2.433165 1.453565 4.889100 12.317371 14 C 4.483907 2.892176 2.443018 3.775249 11.368145 15 C 4.971081 3.803235 3.318037 3.608702 10.979067 16 C 5.595710 4.301699 4.237487 4.032459 11.141416 17 C 6.188674 5.257683 5.168516 4.840299 11.398797 18 C 6.461133 5.924830 5.537826 5.119960 11.272495 19 C 5.709965 5.415848 4.763847 5.067939 11.465447 20 C 4.812838 4.326397 3.558918 4.528942 11.473772 21 C 5.797501 4.356951 3.771495 2.408887 9.944689 22 C 7.093212 5.403191 5.045435 1.298976 8.870312 23 C 9.187376 7.245965 7.168663 2.302879 7.767257 24 C 9.312581 7.570012 7.251462 1.377567 6.860779 25 C 10.644334 8.983052 8.578325 2.458343 5.386331 26 C 11.819914 10.043766 9.750473 3.742930 4.826511 27 C 13.055270 11.343743 10.981948 4.878183 3.505834 28 C 13.237171 11.694025 11.181551 5.072068 2.591268 29 C 12.207186 10.805679 10.183606 4.219300 3.506761 30 C 10.879733 9.433894 8.845305 2.835124 4.828024 31 C 14.596667 13.098702 12.549399 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592948 16.201318 33 H 2.148521 3.227035 2.129287 7.348258 14.523169 34 H 5.900865 4.283883 4.497030 4.116757 11.224274 35 H 7.498394 7.007390 6.620388 5.564467 11.036677 36 H 6.053453 4.900906 4.048599 2.563366 9.699517 37 H 10.039794 8.015499 8.055066 3.345831 7.735468 38 H 11.858810 9.958850 9.807644 4.102789 5.627076 39 H 13.963051 12.181263 11.888655 5.843227 3.487546 40 H 12.527345 11.279536 10.552020 4.848000 3.489235 41 H 10.105105 8.806828 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952988 12.119020 43 H 4.151256 2.777281 2.083055 5.069442 12.363583 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612260 1.516181 0.000000 15 C 4.728991 4.147454 2.693471 1.564604 0.000000 16 C 5.128730 5.061704 3.899320 2.590033 1.480201 17 C 5.859822 5.751929 4.987311 3.820587 2.451458 18 C 6.429656 5.890144 5.302977 4.367072 2.817370 19 C 5.896755 4.974741 4.499924 3.878086 2.432921 20 C 4.954894 3.927220 3.173985 2.670631 1.470327 21 C 5.504805 4.803843 2.594547 1.468690 1.579009 22 C 6.625060 6.179173 3.870353 2.617945 2.687744 23 C 8.502065 8.398436 6.064354 4.790258 4.901983 24 C 8.810226 8.384718 6.022274 4.833918 4.744012 25 C 10.213155 9.657218 7.297448 6.185315 5.977521 26 C 11.293662 10.883723 8.494747 7.339725 7.187821 27 C 12.586671 12.074050 9.691784 8.585290 8.361826 28 C 12.905839 12.177929 9.853819 8.844149 8.514031 29 C 11.980776 11.102965 8.849890 7.920185 7.527308 30 C 10.616612 9.799975 7.524122 6.552370 6.201291 31 C 14.302703 13.513416 11.209872 10.236606 9.869994 32 H 1.080558 3.136397 4.464448 4.893999 5.510612 33 H 3.150224 1.079875 2.880670 4.053932 4.431108 34 H 5.197119 5.480933 4.174463 2.767137 2.219657 35 H 7.490115 6.939128 6.342648 5.371271 3.809839 36 H 5.979198 4.909074 2.751989 2.176829 2.208760 37 H 9.266453 9.315651 7.002664 5.729706 5.880976 38 H 11.218089 11.004228 8.614061 7.404870 7.356924 39 H 13.434297 13.015112 10.615758 9.482706 9.295066 40 H 12.411967 11.377161 9.218713 8.392538 7.928380 41 H 9.945468 8.984407 6.793478 5.917835 5.503858 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892271 3.181469 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766305 2.373878 1.347054 0.000000 20 C 2.437580 2.725644 2.347880 1.331657 0.000000 21 C 2.639684 3.739521 4.074950 3.652124 2.647955 22 C 3.120770 4.175558 4.701436 4.624046 3.882097 23 C 4.785573 5.663669 6.406518 6.685843 6.159131 24 C 4.868193 5.629328 6.071565 6.229826 5.779779 25 C 6.116079 6.703887 6.959620 7.137267 6.835662 26 C 7.166987 7.728207 8.094001 8.394822 8.127409 27 C 8.372694 8.832864 9.065763 9.361763 9.184414 28 C 8.669475 9.043962 9.054542 9.244708 9.139927 29 C 7.830780 8.192879 8.061840 8.124743 8.018834 30 C 6.527845 6.990460 6.956096 6.995220 6.788721 31 C 10.029803 10.332929 10.260116 10.452370 10.416229 32 H 5.678975 6.343349 7.039219 6.656076 5.813227 33 H 5.513177 6.108108 5.996188 4.905785 3.913869 34 H 1.081342 2.107692 3.395649 3.847419 3.427103 35 H 3.306108 2.184652 1.088484 2.159585 3.324216 36 H 3.478789 4.393333 4.393477 3.716295 2.719980 37 H 5.619820 6.447373 7.277669 7.658522 7.171684 38 H 7.203289 7.826092 8.373943 8.754090 8.435892 39 H 9.221587 9.674745 9.978475 10.340850 10.172277 40 H 8.333603 8.617179 8.309228 8.278378 8.238834 41 H 5.998270 6.449367 6.271872 6.162879 5.940914 42 H 4.301860 5.233562 5.253074 4.242996 2.943950 43 H 4.682498 5.873569 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024655 2.507773 1.399316 27 C 7.282585 5.975595 4.407026 3.777033 2.419865 28 C 7.446528 6.306987 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953694 3.762054 2.419902 30 C 5.118592 4.127836 3.772776 2.484192 1.398507 31 C 8.822198 7.723065 6.622631 5.703383 4.228930 32 H 6.336533 7.344901 9.049783 9.480737 10.914478 33 H 5.013462 6.460472 8.788295 8.611400 9.788180 34 H 2.957258 3.082348 4.330653 4.711518 6.048877 35 H 4.911974 5.352034 6.820763 6.401414 7.109146 36 H 1.084771 2.124514 4.474394 3.905399 4.936002 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307111 4.853123 2.725193 2.737167 2.160307 39 H 8.228431 6.870010 5.065831 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038078 2.672947 2.143075 42 H 2.760562 4.149335 6.477266 6.206913 7.349700 43 H 3.055407 4.069634 6.033436 6.079941 7.350393 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928507 13.250640 13.647953 12.780758 11.405859 33 H 11.075534 12.195829 12.177286 11.026021 9.778396 34 H 6.957614 8.235272 8.702359 8.003054 6.681375 35 H 8.180072 9.038682 8.959114 7.997463 7.017674 36 H 6.266667 7.325051 7.300047 6.200674 4.911993 37 H 2.912612 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128735 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402285 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629478 9.736874 9.744144 8.637497 7.372435 43 H 8.475164 9.679255 9.902770 8.966630 7.654548 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464197 4.165480 0.000000 34 H 10.093461 5.613448 6.080090 0.000000 35 H 10.079224 8.068036 6.990100 4.187498 0.000000 36 H 8.614013 6.907118 4.888417 3.966268 5.163330 37 H 6.629583 9.734663 9.760879 5.038976 7.636645 38 H 4.579474 11.774147 11.296468 6.834252 8.512188 39 H 2.673053 14.055458 13.177900 9.004592 9.927177 40 H 2.673625 13.260586 11.199743 8.624860 8.188805 41 H 4.594424 10.786812 8.888494 6.298051 6.382650 42 H 11.046214 5.198020 2.576386 4.787132 6.238440 43 H 11.257211 4.795943 3.547656 4.770926 7.307785 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630394 2.244217 0.000000 39 H 8.328794 4.695336 2.451466 0.000000 40 H 6.509398 6.336589 4.950424 4.296915 0.000000 41 H 4.093082 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479693 8.879990 10.713728 8.884003 43 H 3.190411 6.906005 8.539440 10.563519 9.380949 41 42 43 41 H 0.000000 42 H 6.534173 0.000000 43 H 6.999223 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196583 0.0637306 0.0615972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0125190584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-8408.chk" B after Tr= -0.000084 0.000054 -0.000038 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3134 2951. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1156 225. Error on total polarization charges = 0.00916 SCF Done: E(RCAM-B3LYP) = -1754.11689364 A.U. after 4 cycles NFock= 4 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 -0.000001041 0.000000175 -0.000000460 2 9 0.000000640 0.000001988 -0.000000392 3 9 0.000001267 -0.000000310 0.000000644 4 8 -0.000000827 -0.000000023 0.000000039 5 1 -0.000000382 -0.000000077 -0.000000343 6 7 0.000000617 -0.000000536 0.000000410 7 7 0.000000017 -0.000000253 0.000000181 8 7 0.000000287 -0.000000671 0.000000286 9 7 -0.000000339 -0.000000230 0.000000047 10 7 -0.000000557 -0.000000178 0.000000073 11 6 0.000000315 -0.000000067 0.000000015 12 6 0.000000862 -0.000000595 0.000000741 13 6 0.000000272 -0.000000930 0.000000383 14 6 0.000000495 -0.000000062 -0.000000167 15 6 0.000000487 0.000000077 0.000000250 16 6 0.000000327 0.000000750 -0.000000228 17 6 0.000000609 0.000001822 -0.000000268 18 6 0.000001343 0.000001161 0.000000146 19 6 0.000001437 0.000000367 0.000000443 20 6 0.000001393 0.000000673 0.000000152 21 6 -0.000000145 -0.000000362 0.000000153 22 6 -0.000000225 -0.000000043 -0.000000017 23 6 -0.000001293 0.000000084 -0.000000286 24 6 -0.000000637 -0.000000051 -0.000000415 25 6 -0.000000702 -0.000000192 -0.000000220 26 6 -0.000001181 0.000000007 -0.000000312 27 6 -0.000001148 -0.000000289 -0.000000679 28 6 -0.000000517 -0.000000117 -0.000000261 29 6 0.000000026 -0.000000388 -0.000000135 30 6 -0.000000117 -0.000000077 0.000000110 31 6 -0.000000540 -0.000000319 -0.000000091 32 1 0.000000020 0.000000089 -0.000000013 33 1 0.000001253 -0.000000841 0.000000709 34 1 -0.000000170 0.000000838 -0.000000329 35 1 0.000001645 0.000001620 0.000000092 36 1 0.000000420 -0.000000605 0.000000273 37 1 -0.000001648 0.000000286 -0.000000757 38 1 -0.000001632 0.000000247 -0.000000681 39 1 -0.000001550 0.000000097 -0.000000605 40 1 0.000000341 -0.000000456 0.000000299 41 1 0.000000221 -0.000000434 0.000000301 42 1 0.000000630 -0.000001060 0.000000554 43 1 -0.000000275 -0.000001116 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000666 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 0.000000095 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= 6.68D-11 DEPred=-4.53D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00266 0.00400 0.00618 0.00916 Eigenvalues --- 0.01237 0.01425 0.01569 0.01673 0.01829 Eigenvalues --- 0.01889 0.01983 0.02005 0.02055 0.02121 Eigenvalues --- 0.02134 0.02148 0.02175 0.02183 0.02211 Eigenvalues --- 0.02228 0.02238 0.02271 0.02364 0.02450 Eigenvalues --- 0.02491 0.02559 0.02598 0.02650 0.02835 Eigenvalues --- 0.03287 0.03834 0.04681 0.05344 0.05679 Eigenvalues --- 0.05758 0.05953 0.06635 0.06822 0.07604 Eigenvalues --- 0.08080 0.08531 0.09239 0.10347 0.12506 Eigenvalues --- 0.13157 0.14719 0.15600 0.15828 0.15898 Eigenvalues --- 0.15967 0.16001 0.16005 0.16021 0.16097 Eigenvalues --- 0.16538 0.17518 0.19526 0.20492 0.21266 Eigenvalues --- 0.22019 0.22606 0.22885 0.22968 0.23979 Eigenvalues --- 0.24103 0.24315 0.24402 0.24718 0.24997 Eigenvalues --- 0.25418 0.25855 0.26236 0.27476 0.28838 Eigenvalues --- 0.29334 0.29861 0.30973 0.31909 0.32607 Eigenvalues --- 0.33199 0.34317 0.34424 0.34975 0.35153 Eigenvalues --- 0.35293 0.35363 0.35390 0.35456 0.35475 Eigenvalues --- 0.35535 0.35638 0.35774 0.35817 0.36006 Eigenvalues --- 0.36053 0.36270 0.36969 0.41028 0.42704 Eigenvalues --- 0.42773 0.43803 0.45175 0.46109 0.46810 Eigenvalues --- 0.47037 0.47884 0.48457 0.49572 0.50293 Eigenvalues --- 0.51629 0.51796 0.51986 0.53087 0.53994 Eigenvalues --- 0.54751 0.56997 0.57553 0.59276 0.60839 Eigenvalues --- 0.65089 0.68277 1.33018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.50044206D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50527 0.49473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 -0.00000 0.00000 3.29566 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53998 -0.00000 -0.00000 0.00000 0.00000 2.53998 R4 2.55846 -0.00000 -0.00000 -0.00000 -0.00000 2.55846 R5 1.85470 0.00000 0.00000 0.00000 0.00000 1.85470 R6 2.60705 0.00000 0.00000 0.00000 0.00000 2.60705 R7 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R8 2.49595 0.00000 0.00000 -0.00000 0.00000 2.49595 R9 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R10 2.49286 0.00000 0.00000 0.00000 0.00000 2.49286 R11 2.53218 -0.00000 -0.00000 0.00000 0.00000 2.53218 R12 2.74684 -0.00000 -0.00000 0.00000 0.00000 2.74684 R13 2.45471 0.00000 -0.00000 0.00000 -0.00000 2.45471 R14 2.60322 -0.00000 -0.00000 0.00000 -0.00000 2.60322 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R18 2.86517 -0.00000 0.00000 -0.00000 -0.00000 2.86517 R19 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R20 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R21 2.95667 0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.77542 0.00000 0.00000 0.00000 0.00000 2.77542 R23 2.79717 0.00000 0.00000 -0.00000 0.00000 2.79718 R24 2.77852 0.00000 0.00000 0.00000 0.00000 2.77852 R25 2.98389 -0.00000 -0.00000 -0.00000 -0.00000 2.98389 R26 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73595 -0.00000 0.00000 -0.00000 0.00000 2.73595 R29 2.54556 -0.00000 -0.00000 -0.00000 -0.00000 2.54556 R30 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R31 2.51647 -0.00000 -0.00000 -0.00000 -0.00000 2.51647 R32 2.79155 0.00000 0.00000 -0.00000 0.00000 2.79155 R33 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R34 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R35 2.03999 -0.00000 -0.00000 0.00000 -0.00000 2.03999 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R38 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R39 2.61411 -0.00000 -0.00000 -0.00000 -0.00000 2.61411 R40 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R41 2.64256 0.00000 0.00000 0.00000 0.00000 2.64256 R42 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R43 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R44 2.70962 0.00000 0.00000 0.00000 0.00000 2.70962 R45 2.61597 -0.00000 -0.00000 -0.00000 -0.00000 2.61597 R46 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R47 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A1 1.55331 0.00000 -0.00000 0.00000 0.00000 1.55331 A2 1.86995 -0.00000 0.00000 0.00000 0.00000 1.86995 A3 1.79667 0.00000 0.00000 0.00000 0.00000 1.79667 A4 1.79587 0.00000 0.00000 -0.00000 -0.00000 1.79587 A5 1.90747 0.00000 0.00000 -0.00000 -0.00000 1.90747 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28069 0.00000 0.00000 0.00000 0.00000 2.28069 A8 1.95517 -0.00000 -0.00000 0.00000 -0.00000 1.95517 A9 1.99832 -0.00000 -0.00000 0.00000 -0.00000 1.99832 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12584 0.00000 0.00000 -0.00000 -0.00000 2.12584 A12 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A13 2.21165 -0.00000 -0.00000 -0.00000 -0.00000 2.21165 A14 2.14512 0.00000 0.00000 0.00000 0.00000 2.14512 A15 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A16 1.88883 0.00000 -0.00000 -0.00000 -0.00000 1.88883 A17 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A18 1.96042 0.00000 -0.00000 0.00000 0.00000 1.96042 A19 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A20 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A21 1.97072 0.00000 0.00000 -0.00000 0.00000 1.97072 A22 2.00722 -0.00000 0.00000 -0.00000 -0.00000 2.00722 A23 2.00538 -0.00000 -0.00000 -0.00000 -0.00000 2.00538 A24 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A25 2.10715 0.00000 -0.00000 0.00000 -0.00000 2.10715 A26 2.03393 0.00000 0.00000 0.00000 0.00000 2.03393 A27 2.15105 -0.00000 0.00000 -0.00000 0.00000 2.15105 A28 1.94447 0.00000 -0.00000 0.00000 -0.00000 1.94447 A29 2.08121 -0.00000 -0.00000 -0.00000 -0.00000 2.08121 A30 2.10309 0.00000 0.00000 -0.00000 0.00000 2.10309 A31 2.10112 -0.00000 -0.00000 -0.00000 -0.00000 2.10112 A32 2.08217 0.00000 -0.00000 -0.00000 -0.00000 2.08217 A33 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A34 2.10843 -0.00000 0.00000 -0.00000 0.00000 2.10843 A35 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A36 2.08568 -0.00000 -0.00000 0.00000 -0.00000 2.08568 A37 2.02879 -0.00000 -0.00000 -0.00000 -0.00000 2.02879 A38 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A39 2.17437 -0.00000 0.00000 0.00000 0.00000 2.17437 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A44 2.18887 0.00000 0.00000 0.00000 0.00000 2.18887 A45 2.02737 -0.00000 0.00000 -0.00000 -0.00000 2.02737 A46 2.14873 -0.00000 -0.00000 -0.00000 -0.00000 2.14872 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.93936 0.00000 0.00000 0.00000 0.00000 1.93936 A49 1.98898 -0.00000 -0.00000 -0.00000 -0.00000 1.98898 A50 2.19523 -0.00000 -0.00000 -0.00000 -0.00000 2.19523 A51 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A52 1.93407 -0.00000 -0.00000 -0.00000 -0.00000 1.93407 A53 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10051 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A56 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A57 2.21257 -0.00000 -0.00000 -0.00000 -0.00000 2.21257 A58 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A59 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A61 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A62 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07308 -0.00000 -0.00000 0.00000 -0.00000 2.07308 A64 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A65 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A66 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A67 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.09299 0.00000 -0.00000 0.00000 -0.00000 2.09299 A72 2.09949 0.00000 0.00000 -0.00000 0.00000 2.09949 A73 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A74 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A75 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A76 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 A77 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 D1 0.00983 0.00000 -0.00000 0.00000 -0.00000 0.00983 D2 3.12656 0.00000 0.00000 0.00000 0.00000 3.12657 D3 -0.00855 -0.00000 0.00000 -0.00000 0.00000 -0.00854 D4 3.13886 -0.00000 0.00000 -0.00000 0.00000 3.13887 D5 -0.81198 0.00000 0.00000 0.00000 0.00001 -0.81198 D6 1.73866 0.00000 0.00000 0.00000 0.00001 1.73867 D7 2.95991 -0.00000 0.00000 0.00000 0.00001 2.95991 D8 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D9 3.13383 0.00000 -0.00000 -0.00000 -0.00000 3.13383 D10 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D11 -3.13024 0.00000 0.00000 0.00000 0.00000 -3.13024 D12 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D13 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D14 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D15 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D16 -0.00543 0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D17 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D18 -3.13008 0.00000 0.00000 0.00000 0.00000 -3.13008 D19 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D20 -0.87344 -0.00000 -0.00000 -0.00000 -0.00000 -0.87344 D21 -3.02865 0.00000 -0.00000 -0.00000 -0.00000 -3.02865 D22 1.18404 -0.00000 -0.00000 -0.00000 -0.00000 1.18403 D23 2.24969 -0.00000 -0.00000 -0.00000 -0.00001 2.24968 D24 0.09448 -0.00000 -0.00000 -0.00000 -0.00001 0.09447 D25 -1.97602 -0.00000 -0.00000 -0.00000 -0.00001 -1.97603 D26 -0.00822 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D27 -3.12647 -0.00000 -0.00000 -0.00000 -0.00000 -3.12647 D28 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D29 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D30 1.14689 0.00000 -0.00000 -0.00000 -0.00000 1.14689 D31 -1.35765 0.00000 -0.00000 -0.00000 -0.00000 -1.35765 D32 -2.66591 0.00000 -0.00000 -0.00000 -0.00000 -2.66591 D33 -3.02295 -0.00000 -0.00000 -0.00000 -0.00000 -3.02296 D34 0.75569 0.00000 -0.00000 -0.00000 -0.00000 0.75569 D35 -0.55257 -0.00000 -0.00000 -0.00000 -0.00000 -0.55257 D36 -0.92706 -0.00000 -0.00000 -0.00000 -0.00000 -0.92706 D37 2.85159 0.00000 -0.00000 -0.00000 -0.00000 2.85159 D38 1.54333 -0.00000 -0.00000 -0.00000 -0.00000 1.54332 D39 -0.04050 0.00000 0.00000 -0.00000 0.00000 -0.04049 D40 -2.56441 -0.00000 0.00000 -0.00000 -0.00000 -2.56441 D41 2.45188 0.00000 0.00000 0.00000 0.00000 2.45189 D42 -0.07203 0.00000 0.00000 -0.00000 0.00000 -0.07203 D43 0.09913 -0.00000 -0.00000 0.00000 -0.00000 0.09913 D44 2.67043 0.00000 -0.00000 0.00000 0.00000 2.67043 D45 -2.35889 -0.00000 -0.00000 0.00000 -0.00000 -2.35889 D46 0.21240 -0.00000 0.00000 0.00000 0.00000 0.21241 D47 -2.86199 -0.00000 -0.00001 -0.00000 -0.00001 -2.86200 D48 0.29382 0.00000 -0.00000 -0.00000 -0.00000 0.29381 D49 -0.26755 -0.00000 -0.00000 -0.00000 -0.00001 -0.26755 D50 2.88826 0.00000 -0.00000 0.00000 -0.00000 2.88826 D51 2.30850 -0.00000 -0.00001 -0.00000 -0.00001 2.30849 D52 -0.81888 -0.00000 -0.00000 -0.00000 -0.00001 -0.81888 D53 0.04937 0.00000 0.00001 0.00000 0.00001 0.04938 D54 3.05221 0.00000 0.00001 0.00000 0.00001 3.05221 D55 -2.50200 -0.00000 0.00001 0.00000 0.00001 -2.50200 D56 0.50083 0.00000 0.00000 0.00000 0.00000 0.50084 D57 1.21318 0.00000 0.00001 0.00000 0.00001 1.21319 D58 -2.06717 0.00000 0.00001 0.00000 0.00001 -2.06716 D59 -0.20897 -0.00000 0.00000 0.00000 0.00000 -0.20897 D60 -2.56305 0.00000 0.00000 0.00000 0.00000 -2.56304 D61 2.31512 -0.00000 -0.00000 -0.00000 -0.00000 2.31511 D62 -0.03896 -0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D64 -0.20270 0.00000 0.00000 0.00000 0.00000 -0.20270 D65 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02148 D66 2.92453 -0.00000 -0.00000 -0.00000 -0.00000 2.92453 D67 -2.84298 -0.00000 0.00000 -0.00000 0.00000 -2.84298 D68 0.48200 -0.00000 0.00000 0.00000 0.00000 0.48200 D69 0.49018 0.00000 0.00000 0.00000 0.00000 0.49019 D70 -2.46802 0.00000 0.00000 0.00000 0.00000 -2.46802 D71 -0.26245 -0.00000 -0.00000 -0.00000 -0.00000 -0.26245 D72 2.68276 -0.00000 -0.00000 -0.00000 -0.00000 2.68276 D73 2.75476 0.00000 -0.00000 -0.00000 -0.00000 2.75475 D74 -0.24312 0.00000 -0.00000 -0.00000 -0.00000 -0.24312 D75 -0.10106 0.00000 0.00002 -0.00000 0.00002 -0.10105 D76 3.01423 0.00000 0.00002 0.00000 0.00002 3.01425 D77 1.23575 -0.00000 0.00002 -0.00000 0.00002 1.23576 D78 -1.93214 0.00000 0.00002 0.00000 0.00002 -1.93213 D79 -2.69643 -0.00000 0.00002 -0.00000 0.00001 -2.69642 D80 0.41886 0.00000 0.00002 0.00000 0.00002 0.41888 D81 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00602 D82 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D83 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14116 D84 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D85 -3.13142 -0.00000 -0.00004 0.00000 -0.00004 -3.13146 D86 0.01019 -0.00000 -0.00004 0.00000 -0.00003 0.01016 D87 0.01013 -0.00000 -0.00004 0.00000 -0.00003 0.01010 D88 -3.13145 -0.00000 -0.00004 0.00000 -0.00003 -3.13148 D89 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D90 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00126 D91 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D92 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D95 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D98 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D99 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D100 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D103 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D104 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D105 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D106 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D107 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D108 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D109 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D112 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.772584D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.744 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7152 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3441 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3539 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3796 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3535 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3208 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3192 -DE/DX = 0.0 ! ! R11 R(8,12) 1.34 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4536 -DE/DX = 0.0 ! ! R13 R(9,22) 1.299 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3776 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1574 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0853 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5646 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4687 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4802 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4703 -DE/DX = 0.0 ! ! R25 R(15,21) 1.579 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3439 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4478 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3471 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0885 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3317 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4772 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3652 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3993 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3985 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0837 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3984 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3973 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4339 -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) 1.0825 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9979 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1404 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9416 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8955 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2901 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0292 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6739 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0233 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.4951 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7033 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8016 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3754 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.718 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9063 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6813 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2218 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.955 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3236 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4041 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.2011 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9138 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.005 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9121 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7309 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.5356 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2463 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.4101 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2444 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4981 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3855 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2993 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3101 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8039 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7598 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.5006 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.241 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.2493 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.5824 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.4442 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.7699 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.2977 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4395 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4129 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1599 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.1128 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.6592 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.117 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9599 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7776 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2473 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8139 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3506 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8345 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.2015 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0276 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7709 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.5027 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6598 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8376 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8299 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3914 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7787 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7819 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2748 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9433 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9415 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9805 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.078 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7886 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9197 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2917 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8205 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9374 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.242 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9856 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0191 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5632 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.139 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4895 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8437 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5229 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.6182 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.5905 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4778 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5553 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.458 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3494 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.0095 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1592 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2964 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7361 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3111 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.505 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3403 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.4758 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -50.0446 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.5289 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.8401 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.8971 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.4128 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.2182 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4713 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.1338 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0807 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9213 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.7117 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.7878 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.7457 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.2026 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.2979 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.66 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.1166 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.3839 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.426 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3202 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.9299 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4828 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.1269 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.6797 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.0043 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.1546 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.17 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.9806 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.8342 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.3297 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.4851 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.2667 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.9185 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 2.8292 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.879 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -143.3539 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.6959 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 69.5109 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.4394 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.9729 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.8515 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.6463 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2323 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5921 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6137 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.231 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.5632 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.891 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.6166 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.0855 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.4069 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.0375 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 153.7106 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.8358 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.9297 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.7896 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.7038 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 70.804 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.7026 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.4934 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.0 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3447 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6531 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9755 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0223 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -179.4192 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 0.5819 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 0.5784 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -179.4204 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.971 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0724 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0278 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.9287 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.9903 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.0008 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0086 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9997 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0268 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9986 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9305 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0442 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0063 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9723 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.981 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0024 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0127 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9964 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9913 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.025 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0114 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9796 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9951 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714758 5.283746 7.309042 2 9 0 -1.130364 7.886327 3.768849 3 9 0 3.826278 9.716510 3.933279 4 8 0 3.137623 5.680852 4.877204 5 1 0 3.380800 5.430050 3.960014 6 7 0 5.335998 7.391601 0.973751 7 7 0 4.510250 5.992802 2.527558 8 7 0 5.002908 7.110382 3.114406 9 7 0 2.012550 7.549086 8.470223 10 7 0 -0.431737 9.366561 15.445832 11 6 0 4.730262 6.212085 1.245486 12 6 0 5.485332 7.930063 2.170526 13 6 0 4.930800 7.266212 4.557794 14 6 0 3.525305 6.992674 5.056356 15 6 0 2.377711 8.046688 4.914695 16 6 0 1.039994 7.523737 4.556885 17 6 0 0.084633 8.353369 4.103902 18 6 0 0.277553 9.784802 4.203451 19 6 0 1.553435 10.216497 4.185584 20 6 0 2.587024 9.398810 4.376347 21 6 0 3.030318 7.621060 6.288090 22 6 0 2.280701 6.932607 7.358744 23 6 0 1.075120 5.487442 8.887472 24 6 0 1.326146 6.745630 9.353964 25 6 0 0.940848 7.293136 10.667811 26 6 0 0.253455 6.519193 11.609399 27 6 0 -0.101735 7.047196 12.837668 28 6 0 0.228745 8.370356 13.146700 29 6 0 0.915434 9.153493 12.215181 30 6 0 1.265575 8.614977 10.988920 31 6 0 -0.136812 8.921795 14.418807 32 1 0 4.443851 5.496629 0.488058 33 1 0 5.924509 8.890449 2.396162 34 1 0 0.834929 6.468755 4.676310 35 1 0 -0.580570 10.403762 4.459008 36 1 0 3.635140 8.426713 6.690386 37 1 0 0.561079 4.674057 9.376879 38 1 0 -0.009794 5.491636 11.387396 39 1 0 -0.634038 6.439696 13.560226 40 1 0 1.171356 10.179032 12.455055 41 1 0 1.797343 9.215178 10.261681 42 1 0 5.269812 8.266242 4.808526 43 1 0 5.592473 6.534108 5.027373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234607 0.000000 3 F 5.958497 5.286294 0.000000 4 O 2.845360 4.930344 4.201402 0.000000 5 H 3.743406 5.140082 4.309629 0.981466 0.000000 6 N 7.595548 7.061952 4.055030 4.795463 4.072867 7 N 5.583916 6.078056 4.038548 2.739024 1.908999 8 N 5.634137 6.216704 2.974376 2.937737 2.483909 9 N 2.562965 5.665206 5.345203 4.203079 5.167632 10 N 9.353297 11.791145 12.279740 11.748220 12.726177 11 C 6.835334 6.596771 4.508039 4.001010 3.130701 12 C 6.901055 6.806172 3.008513 4.230460 3.725773 13 C 4.673592 6.143670 2.759338 2.414720 2.476153 14 C 3.357545 4.912386 2.961616 1.379591 1.914326 15 C 3.715677 3.693950 2.418641 2.485167 2.960473 16 C 3.612095 2.337290 3.600072 2.810495 3.196742 17 C 4.727876 1.344100 3.985872 4.130508 4.408086 18 C 5.654181 2.403188 3.559650 5.047411 5.352875 19 C 5.840723 3.578566 2.340825 4.853872 5.128375 20 C 5.127894 4.059018 1.353881 3.791732 4.068719 21 C 2.869856 4.871161 3.251091 2.401358 3.216101 22 C 1.743991 5.043044 4.676829 2.908478 3.875470 23 C 1.715246 6.067875 7.070920 4.513709 5.440523 24 C 2.543586 6.207185 6.667879 4.945359 5.920055 25 C 3.989726 7.227550 7.717018 6.399720 7.376924 26 C 4.706890 8.078257 9.050454 7.371817 8.335444 27 C 6.080716 9.165462 10.091712 8.702259 9.672433 28 C 6.768578 9.488179 9.982058 9.169491 10.147712 29 C 6.299528 8.782455 8.796584 8.416844 9.385619 30 C 4.984011 7.642047 7.586345 7.033258 8.001466 31 C 8.198322 10.746206 11.237613 10.595651 11.573774 32 H 7.349767 6.895369 5.482549 4.583096 3.631664 33 H 7.407206 7.256980 2.729044 4.921770 4.570607 34 H 3.018215 2.587542 4.477519 2.442038 2.841382 35 H 6.293313 2.667596 4.490993 6.025424 6.378030 36 H 3.734815 5.615818 3.049876 3.327898 4.061972 37 H 2.445127 6.680543 8.106826 5.281977 6.153436 38 H 4.432863 8.064272 9.387698 7.233577 8.164921 39 H 6.777194 9.910103 11.104505 9.497165 10.454778 40 H 7.123241 9.273866 8.937740 9.029045 9.979990 41 H 4.917424 7.245286 6.664576 6.578784 7.519677 42 H 5.271269 6.495192 2.225561 3.351893 3.511741 43 H 4.669699 6.972009 3.800548 2.603244 2.692526 6 7 8 9 10 6 N 0.000000 7 N 2.247847 0.000000 8 N 2.184591 1.355023 0.000000 9 N 8.201659 6.631425 6.149754 0.000000 10 N 15.703769 14.236828 13.663447 7.611627 0.000000 11 C 1.353519 1.319166 2.091443 7.833923 15.435244 12 C 1.320800 2.198008 1.339970 7.203578 14.605101 13 C 3.609055 2.433165 1.453565 4.889100 12.317371 14 C 4.483907 2.892176 2.443018 3.775249 11.368145 15 C 4.971081 3.803235 3.318037 3.608702 10.979067 16 C 5.595710 4.301699 4.237487 4.032459 11.141416 17 C 6.188674 5.257683 5.168516 4.840299 11.398797 18 C 6.461133 5.924830 5.537826 5.119960 11.272495 19 C 5.709965 5.415848 4.763847 5.067939 11.465447 20 C 4.812838 4.326397 3.558918 4.528942 11.473772 21 C 5.797501 4.356951 3.771495 2.408887 9.944689 22 C 7.093212 5.403191 5.045435 1.298976 8.870312 23 C 9.187376 7.245965 7.168663 2.302879 7.767257 24 C 9.312581 7.570012 7.251462 1.377567 6.860779 25 C 10.644334 8.983052 8.578325 2.458343 5.386331 26 C 11.819914 10.043766 9.750473 3.742930 4.826511 27 C 13.055270 11.343743 10.981948 4.878183 3.505834 28 C 13.237171 11.694025 11.181551 5.072068 2.591268 29 C 12.207186 10.805679 10.183606 4.219300 3.506761 30 C 10.879733 9.433894 8.845305 2.835124 4.828024 31 C 14.596667 13.098702 12.549399 6.472228 1.157401 32 H 2.150057 2.100037 3.132802 8.592948 16.201318 33 H 2.148521 3.227035 2.129287 7.348258 14.523169 34 H 5.900865 4.283883 4.497030 4.116757 11.224274 35 H 7.498394 7.007390 6.620388 5.564467 11.036677 36 H 6.053453 4.900906 4.048599 2.563366 9.699517 37 H 10.039794 8.015499 8.055066 3.345831 7.735468 38 H 11.858810 9.958850 9.807644 4.102789 5.627076 39 H 13.963051 12.181263 11.888655 5.843227 3.487546 40 H 12.527345 11.279536 10.552020 4.848000 3.489235 41 H 10.105105 8.806828 8.111063 2.455910 5.645099 42 H 3.933812 3.308818 2.068162 4.952988 12.119020 43 H 4.151256 2.777281 2.083055 5.069442 12.363583 11 12 13 14 15 11 C 0.000000 12 C 2.092195 0.000000 13 C 3.481779 2.539144 0.000000 14 C 4.072342 3.612260 1.516181 0.000000 15 C 4.728991 4.147454 2.693471 1.564604 0.000000 16 C 5.128730 5.061704 3.899320 2.590033 1.480201 17 C 5.859822 5.751929 4.987311 3.820587 2.451458 18 C 6.429656 5.890144 5.302977 4.367072 2.817370 19 C 5.896755 4.974741 4.499924 3.878086 2.432921 20 C 4.954894 3.927220 3.173985 2.670631 1.470327 21 C 5.504805 4.803843 2.594547 1.468690 1.579009 22 C 6.625060 6.179173 3.870353 2.617945 2.687744 23 C 8.502065 8.398436 6.064354 4.790258 4.901983 24 C 8.810226 8.384718 6.022274 4.833918 4.744012 25 C 10.213155 9.657218 7.297448 6.185315 5.977521 26 C 11.293662 10.883723 8.494747 7.339725 7.187821 27 C 12.586671 12.074050 9.691784 8.585290 8.361826 28 C 12.905839 12.177929 9.853819 8.844149 8.514031 29 C 11.980776 11.102965 8.849890 7.920185 7.527308 30 C 10.616612 9.799975 7.524122 6.552370 6.201291 31 C 14.302703 13.513416 11.209872 10.236606 9.869994 32 H 1.080558 3.136397 4.464448 4.893999 5.510612 33 H 3.150224 1.079875 2.880670 4.053932 4.431108 34 H 5.197119 5.480933 4.174463 2.767137 2.219657 35 H 7.490115 6.939128 6.342648 5.371271 3.809839 36 H 5.979198 4.909074 2.751989 2.176829 2.208760 37 H 9.266453 9.315651 7.002664 5.729706 5.880976 38 H 11.218089 11.004228 8.614061 7.404870 7.356924 39 H 13.434297 13.015112 10.615758 9.482706 9.295066 40 H 12.411967 11.377161 9.218713 8.392538 7.928380 41 H 9.945468 8.984407 6.793478 5.917835 5.503858 42 H 4.148003 2.668053 1.085291 2.174098 2.902365 43 H 3.892271 3.181469 1.092836 2.117618 3.554615 16 17 18 19 20 16 C 0.000000 17 C 1.343949 0.000000 18 C 2.412187 1.447801 0.000000 19 C 2.766305 2.373878 1.347054 0.000000 20 C 2.437580 2.725644 2.347880 1.331657 0.000000 21 C 2.639684 3.739521 4.074950 3.652124 2.647955 22 C 3.120770 4.175558 4.701436 4.624046 3.882097 23 C 4.785573 5.663669 6.406518 6.685843 6.159131 24 C 4.868193 5.629328 6.071565 6.229826 5.779779 25 C 6.116079 6.703887 6.959620 7.137267 6.835662 26 C 7.166987 7.728207 8.094001 8.394822 8.127409 27 C 8.372694 8.832864 9.065763 9.361763 9.184414 28 C 8.669475 9.043962 9.054542 9.244708 9.139927 29 C 7.830780 8.192879 8.061840 8.124743 8.018834 30 C 6.527845 6.990460 6.956096 6.995220 6.788721 31 C 10.029803 10.332929 10.260116 10.452370 10.416229 32 H 5.678975 6.343349 7.039219 6.656076 5.813227 33 H 5.513177 6.108108 5.996188 4.905785 3.913869 34 H 1.081342 2.107692 3.395649 3.847419 3.427103 35 H 3.306108 2.184652 1.088484 2.159585 3.324216 36 H 3.478789 4.393333 4.393477 3.716295 2.719980 37 H 5.619820 6.447373 7.277669 7.658522 7.171684 38 H 7.203289 7.826092 8.373943 8.754090 8.435892 39 H 9.221587 9.674745 9.978475 10.340850 10.172277 40 H 8.333603 8.617179 8.309228 8.278378 8.238834 41 H 5.998270 6.449367 6.271872 6.162879 5.940914 42 H 4.301860 5.233562 5.253074 4.242996 2.943950 43 H 4.682498 5.873569 6.284444 5.530138 4.202746 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889976 2.424652 0.000000 24 C 3.615268 2.219693 1.365162 0.000000 25 C 4.863679 3.588191 2.539325 1.474589 0.000000 26 C 6.102574 4.727442 3.024655 2.507773 1.399316 27 C 7.282585 5.975595 4.407026 3.777033 2.419865 28 C 7.446528 6.306987 5.212348 4.269528 2.795064 29 C 6.476997 5.511920 4.953694 3.762054 2.419902 30 C 5.118592 4.127836 3.772776 2.484192 1.398507 31 C 8.822198 7.723065 6.622631 5.703383 4.228930 32 H 6.336533 7.344901 9.049783 9.480737 10.914478 33 H 5.013462 6.460472 8.788295 8.611400 9.788180 34 H 2.957258 3.082348 4.330653 4.711518 6.048877 35 H 4.911974 5.352034 6.820763 6.401414 7.109146 36 H 1.084771 2.124514 4.474394 3.905399 4.936002 37 H 4.931793 3.482961 1.079515 2.208453 2.944539 38 H 6.307111 4.853123 2.725193 2.737167 2.160307 39 H 8.228431 6.870010 5.065831 4.650651 3.402159 40 H 6.930398 6.143477 5.894738 4.629144 3.402318 41 H 4.455431 3.724353 4.038078 2.672947 2.143075 42 H 2.760562 4.149335 6.477266 6.206913 7.349700 43 H 3.055407 4.069634 6.033436 6.079941 7.350393 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406389 1.398381 0.000000 29 C 2.782934 2.420457 1.397345 0.000000 30 C 2.408671 2.783046 2.406423 1.384310 0.000000 31 C 3.717200 2.452622 1.433867 2.452932 3.718193 32 H 11.928507 13.250640 13.647953 12.780758 11.405859 33 H 11.075534 12.195829 12.177286 11.026021 9.778396 34 H 6.957614 8.235272 8.702359 8.003054 6.681375 35 H 8.180072 9.038682 8.959114 7.997463 7.017674 36 H 6.266667 7.325051 7.300047 6.200674 4.911993 37 H 2.912612 4.248314 5.290050 5.314779 4.315767 38 H 1.083725 2.128735 3.382171 3.866584 3.397148 39 H 2.144688 1.083740 2.154727 3.402162 3.866781 40 H 3.866794 3.402285 2.153647 1.083866 2.145856 41 H 3.386484 3.865534 3.390805 2.144232 1.082541 42 H 8.629478 9.736874 9.744144 8.637497 7.372435 43 H 8.475164 9.679255 9.902770 8.966630 7.654548 31 32 33 34 35 31 C 0.000000 32 H 15.059216 0.000000 33 H 13.464197 4.165480 0.000000 34 H 10.093461 5.613448 6.080090 0.000000 35 H 10.079224 8.068036 6.990100 4.187498 0.000000 36 H 8.614013 6.907118 4.888417 3.966268 5.163330 37 H 6.629583 9.734663 9.760879 5.038976 7.636645 38 H 4.579474 11.774147 11.296468 6.834252 8.512188 39 H 2.673053 14.055458 13.177900 9.004592 9.927177 40 H 2.673625 13.260586 11.199743 8.624860 8.188805 41 H 4.594424 10.786812 8.888494 6.298051 6.382650 42 H 11.046214 5.198020 2.576386 4.787132 6.238440 43 H 11.257211 4.795943 3.547656 4.770926 7.307785 36 37 38 39 40 36 H 0.000000 37 H 5.545225 0.000000 38 H 6.630394 2.244217 0.000000 39 H 8.328794 4.695336 2.451466 0.000000 40 H 6.509398 6.336589 4.950424 4.296915 0.000000 41 H 4.093082 4.788842 4.289260 4.949275 2.476240 42 H 2.497860 7.479693 8.879990 10.713728 8.884003 43 H 3.190411 6.906005 8.539440 10.563519 9.380949 41 42 43 41 H 0.000000 42 H 6.534173 0.000000 43 H 6.999223 1.775470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3196583 0.0637306 0.0615972 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00121 -24.79893 -24.78709 -19.25145 -14.51507 Alpha occ. eigenvalues -- -14.45361 -14.42141 -14.41600 -14.41200 -10.37348 Alpha occ. eigenvalues -- -10.36941 -10.35775 -10.34944 -10.34307 -10.33217 Alpha occ. eigenvalues -- -10.32488 -10.32202 -10.31847 -10.31306 -10.31216 Alpha occ. eigenvalues -- -10.31084 -10.30206 -10.30051 -10.29647 -10.28954 Alpha occ. eigenvalues -- -10.28855 -10.28745 -10.28168 -10.27708 -10.25107 Alpha occ. eigenvalues -- -8.06275 -6.02773 -6.02370 -6.02083 -1.31507 Alpha occ. eigenvalues -- -1.30663 -1.18713 -1.15070 -1.06831 -1.00562 Alpha occ. eigenvalues -- -0.99775 -0.99199 -0.96487 -0.94475 -0.93223 Alpha occ. eigenvalues -- -0.89548 -0.88947 -0.84896 -0.84557 -0.83865 Alpha occ. eigenvalues -- -0.83189 -0.80060 -0.74105 -0.72628 -0.72067 Alpha occ. eigenvalues -- -0.70330 -0.70046 -0.69642 -0.68570 -0.65717 Alpha occ. eigenvalues -- -0.64349 -0.63581 -0.63315 -0.62303 -0.61107 Alpha occ. eigenvalues -- -0.60768 -0.59141 -0.58389 -0.56694 -0.56312 Alpha occ. eigenvalues -- -0.55522 -0.54598 -0.54040 -0.53687 -0.53302 Alpha occ. eigenvalues -- -0.52308 -0.51606 -0.51098 -0.50681 -0.50616 Alpha occ. eigenvalues -- -0.50402 -0.49237 -0.48445 -0.47770 -0.47452 Alpha occ. eigenvalues -- -0.47033 -0.45654 -0.44851 -0.44582 -0.44140 Alpha occ. eigenvalues -- -0.43660 -0.43249 -0.42416 -0.42017 -0.40164 Alpha occ. eigenvalues -- -0.39640 -0.38954 -0.36638 -0.36132 -0.35794 Alpha occ. eigenvalues -- -0.35376 -0.34639 -0.34235 -0.33368 -0.32720 Alpha occ. eigenvalues -- -0.30784 -0.28668 -0.27049 Alpha virt. eigenvalues -- -0.05576 -0.02113 0.01381 0.03345 0.04318 Alpha virt. eigenvalues -- 0.06130 0.07602 0.08789 0.08920 0.09463 Alpha virt. eigenvalues -- 0.11082 0.12618 0.13624 0.15237 0.15825 Alpha virt. eigenvalues -- 0.16392 0.16729 0.17593 0.18170 0.18552 Alpha virt. eigenvalues -- 0.18854 0.19800 0.20068 0.20864 0.21270 Alpha virt. eigenvalues -- 0.21849 0.22707 0.23356 0.24302 0.24721 Alpha virt. eigenvalues -- 0.24975 0.25528 0.25962 0.26699 0.28642 Alpha virt. eigenvalues -- 0.28892 0.29748 0.30174 0.30665 0.31168 Alpha virt. eigenvalues -- 0.32655 0.33426 0.34888 0.35549 0.35939 Alpha virt. eigenvalues -- 0.37576 0.38077 0.38498 0.40123 0.40779 Alpha virt. eigenvalues -- 0.41433 0.42330 0.43418 0.44932 0.45679 Alpha virt. eigenvalues -- 0.46218 0.47856 0.48859 0.50734 0.52010 Alpha virt. eigenvalues -- 0.52682 0.53824 0.54949 0.55075 0.55253 Alpha virt. eigenvalues -- 0.56286 0.56715 0.57481 0.57561 0.58217 Alpha virt. eigenvalues -- 0.59057 0.59527 0.59785 0.60358 0.60532 Alpha virt. eigenvalues -- 0.60810 0.61350 0.61564 0.62268 0.62911 Alpha virt. eigenvalues -- 0.63673 0.63787 0.64033 0.64785 0.65198 Alpha virt. eigenvalues -- 0.65576 0.65671 0.66145 0.67353 0.67786 Alpha virt. eigenvalues -- 0.68311 0.68904 0.70182 0.70590 0.70839 Alpha virt. eigenvalues -- 0.71197 0.71376 0.72168 0.72489 0.73409 Alpha virt. eigenvalues -- 0.73568 0.74583 0.75203 0.76063 0.76710 Alpha virt. eigenvalues -- 0.77505 0.78167 0.79368 0.79898 0.81238 Alpha virt. eigenvalues -- 0.81772 0.82395 0.83036 0.83521 0.84034 Alpha virt. eigenvalues -- 0.84060 0.84864 0.85168 0.85534 0.87036 Alpha virt. eigenvalues -- 0.87290 0.88061 0.88221 0.88663 0.89049 Alpha virt. eigenvalues -- 0.89755 0.89983 0.90339 0.91322 0.91686 Alpha virt. eigenvalues -- 0.92008 0.92529 0.93297 0.93970 0.94672 Alpha virt. eigenvalues -- 0.95098 0.96846 0.96960 0.97301 0.98570 Alpha virt. eigenvalues -- 0.99164 0.99671 1.00730 1.02154 1.02600 Alpha virt. eigenvalues -- 1.04093 1.04674 1.05232 1.06268 1.06820 Alpha virt. eigenvalues -- 1.07669 1.08827 1.09392 1.10196 1.10882 Alpha virt. eigenvalues -- 1.13557 1.15478 1.16345 1.17151 1.17722 Alpha virt. eigenvalues -- 1.19878 1.20844 1.21382 1.23052 1.24180 Alpha virt. eigenvalues -- 1.25606 1.25688 1.26370 1.27029 1.29456 Alpha virt. eigenvalues -- 1.29755 1.31050 1.31425 1.33229 1.33407 Alpha virt. eigenvalues -- 1.35024 1.36609 1.37886 1.38294 1.38661 Alpha virt. eigenvalues -- 1.40369 1.40448 1.41041 1.41904 1.42540 Alpha virt. eigenvalues -- 1.43498 1.44061 1.44663 1.45121 1.46254 Alpha virt. eigenvalues -- 1.46710 1.47331 1.48221 1.48607 1.49318 Alpha virt. eigenvalues -- 1.49987 1.51302 1.52155 1.53733 1.54205 Alpha virt. eigenvalues -- 1.55465 1.56479 1.57809 1.58199 1.58546 Alpha virt. eigenvalues -- 1.59200 1.59716 1.59758 1.61369 1.62936 Alpha virt. eigenvalues -- 1.65009 1.67669 1.69484 1.71388 1.72150 Alpha virt. eigenvalues -- 1.72781 1.73597 1.74544 1.77917 1.78693 Alpha virt. eigenvalues -- 1.78949 1.80219 1.81601 1.82137 1.84183 Alpha virt. eigenvalues -- 1.84519 1.85388 1.86949 1.87229 1.87523 Alpha virt. eigenvalues -- 1.88046 1.88810 1.89748 1.89985 1.91939 Alpha virt. eigenvalues -- 1.93549 1.93822 1.94526 1.94856 1.96328 Alpha virt. eigenvalues -- 1.96957 1.98535 1.98712 1.99416 2.00012 Alpha virt. eigenvalues -- 2.00930 2.01068 2.01415 2.02407 2.03735 Alpha virt. eigenvalues -- 2.03926 2.04051 2.04978 2.05433 2.06305 Alpha virt. eigenvalues -- 2.07198 2.07733 2.08330 2.09372 2.10274 Alpha virt. eigenvalues -- 2.11647 2.12870 2.13596 2.13939 2.15497 Alpha virt. eigenvalues -- 2.17039 2.17408 2.18089 2.18725 2.19576 Alpha virt. eigenvalues -- 2.20761 2.21718 2.22389 2.24351 2.24940 Alpha virt. eigenvalues -- 2.26535 2.26727 2.28466 2.29701 2.31328 Alpha virt. eigenvalues -- 2.32338 2.33876 2.34356 2.34833 2.35193 Alpha virt. eigenvalues -- 2.35924 2.36841 2.37392 2.37577 2.39681 Alpha virt. eigenvalues -- 2.40797 2.42421 2.42846 2.43889 2.45255 Alpha virt. eigenvalues -- 2.45796 2.46593 2.47231 2.47979 2.48450 Alpha virt. eigenvalues -- 2.49258 2.51086 2.52107 2.52597 2.53879 Alpha virt. eigenvalues -- 2.54155 2.55248 2.55923 2.56297 2.56651 Alpha virt. eigenvalues -- 2.57302 2.59843 2.60416 2.60918 2.63418 Alpha virt. eigenvalues -- 2.64178 2.64614 2.65475 2.66451 2.66597 Alpha virt. eigenvalues -- 2.66827 2.67942 2.69019 2.69247 2.69778 Alpha virt. eigenvalues -- 2.70606 2.71452 2.72715 2.73733 2.74096 Alpha virt. eigenvalues -- 2.74862 2.75588 2.76425 2.77107 2.80505 Alpha virt. eigenvalues -- 2.80933 2.83198 2.84172 2.84605 2.86154 Alpha virt. eigenvalues -- 2.87436 2.89944 2.90712 2.91232 2.92291 Alpha virt. eigenvalues -- 2.93353 2.94136 2.96455 2.97446 2.99665 Alpha virt. eigenvalues -- 3.01936 3.03470 3.04467 3.09013 3.10702 Alpha virt. eigenvalues -- 3.12006 3.12284 3.13365 3.15633 3.16136 Alpha virt. eigenvalues -- 3.19230 3.22793 3.25647 3.26123 3.27073 Alpha virt. eigenvalues -- 3.32487 3.33499 3.33863 3.37325 3.43598 Alpha virt. eigenvalues -- 3.47445 3.47816 3.49722 3.52200 3.54536 Alpha virt. eigenvalues -- 3.56566 3.59215 3.59563 3.63480 3.67307 Alpha virt. eigenvalues -- 3.83664 3.91530 4.02459 4.07310 4.10677 Alpha virt. eigenvalues -- 4.11608 4.13288 4.16938 4.18735 4.21016 Alpha virt. eigenvalues -- 4.21204 4.22958 4.24859 4.27855 4.33493 Alpha virt. eigenvalues -- 4.36188 4.41735 4.42930 4.45297 4.48090 Alpha virt. eigenvalues -- 4.48797 4.49784 4.52037 4.60172 4.70139 Alpha virt. eigenvalues -- 4.75446 4.77965 4.84045 4.97670 5.17370 Alpha virt. eigenvalues -- 5.46100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326015 -0.000008 0.000000 0.012441 -0.000223 0.000000 2 F -0.000008 9.080955 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.097717 0.000015 0.000008 -0.000055 4 O 0.012441 -0.000000 0.000015 8.159419 0.287084 -0.000018 5 H -0.000223 0.000000 0.000008 0.287084 0.336177 0.000343 6 N 0.000000 0.000000 -0.000055 -0.000018 0.000343 6.706061 7 N 0.000018 -0.000000 -0.000026 -0.024309 0.064375 -0.064401 8 N -0.000006 0.000000 -0.004142 -0.004005 -0.007111 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-0.012240 0.000000 25 C -0.006933 -0.034259 0.002744 0.002999 -0.040531 0.000000 26 C 0.002658 0.371006 -0.028702 0.000573 0.004895 -0.000000 27 C 0.000122 -0.033984 0.377355 0.004176 0.000492 -0.000000 28 C -0.000000 0.003544 -0.040559 -0.041559 0.003747 0.000000 29 C 0.000003 0.000561 0.004110 0.378059 -0.036367 -0.000000 30 C -0.000257 0.005015 0.000623 -0.028871 0.374792 -0.000000 31 C 0.000000 -0.000224 -0.005962 -0.006126 -0.000204 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001519 34 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000088 0.001770 37 H 0.500072 0.001887 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001887 0.577853 -0.004820 0.000015 -0.000137 0.000000 39 H -0.000001 -0.004820 0.558443 -0.000138 0.000014 0.000000 40 H 0.000000 0.000015 -0.000138 0.559670 -0.004784 -0.000000 41 H -0.000011 -0.000137 0.000014 -0.004784 0.560365 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.520942 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020989 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000102 5 H 0.000231 6 N -0.000161 7 N -0.000050 8 N -0.041110 9 N -0.000003 10 N 0.000000 11 C 0.000155 12 C 0.001343 13 C 0.379929 14 C -0.039588 15 C 0.005486 16 C -0.000079 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000104 21 C -0.004025 22 C -0.000046 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 -0.000010 34 H -0.000008 35 H -0.000000 36 H 0.000646 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020989 43 H 0.542025 Mulliken charges: 1 1 S 0.298020 2 F -0.292217 3 F -0.282898 4 O -0.565316 5 H 0.351502 6 N -0.490084 7 N -0.325038 8 N -0.245475 9 N -0.485634 10 N -0.493839 11 C 0.226860 12 C 0.283323 13 C -0.072527 14 C 0.314238 15 C -0.106398 16 C -0.120332 17 C 0.320114 18 C -0.141099 19 C -0.148228 20 C 0.324344 21 C -0.144374 22 C 0.109542 23 C -0.350289 24 C 0.258134 25 C 0.092612 26 C -0.137058 27 C -0.094878 28 C 0.080126 29 C -0.088700 30 C -0.127544 31 C 0.230815 32 H 0.148018 33 H 0.170700 34 H 0.148699 35 H 0.141465 36 H 0.178968 37 H 0.169458 38 H 0.120880 39 H 0.136529 40 H 0.135643 41 H 0.130870 42 H 0.165218 43 H 0.175848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298020 2 F -0.292217 3 F -0.282898 4 O -0.213814 6 N -0.490084 7 N -0.325038 8 N -0.245475 9 N -0.485634 10 N -0.493839 11 C 0.374878 12 C 0.454023 13 C 0.268540 14 C 0.314238 15 C -0.106398 16 C 0.028368 17 C 0.320114 18 C 0.000366 19 C -0.148228 20 C 0.324344 21 C 0.034594 22 C 0.109542 23 C -0.180831 24 C 0.258134 25 C 0.092612 26 C -0.016178 27 C 0.041651 28 C 0.080126 29 C 0.046944 30 C 0.003326 31 C 0.230815 Electronic spatial extent (au): = 100042.5346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4743 Y= -4.8986 Z= -2.8425 Tot= 6.6443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.1164 YY= -248.2482 ZZ= -295.6392 XY= 27.7849 XZ= 33.9503 YZ= -70.7342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.2182 YY= -14.9136 ZZ= -62.3046 XY= 27.7849 XZ= 33.9503 YZ= -70.7342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -952.1488 YYY= -4838.1736 ZZZ= -6274.7413 XYY= -145.6959 XXY= -1161.7456 XXZ= -1064.1983 XZZ= -103.0276 YZZ= -2938.1149 YYZ= -2114.5499 XYZ= 316.8123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7492.8919 YYYY= -71873.7653 ZZZZ= -116827.5514 XXXY= -6747.4831 XXXZ= -3825.0338 YYYX= -6310.0498 YYYZ= -37707.7275 ZZZX= -1984.3351 ZZZY= -58350.7613 XXYY= -10366.3163 XXZZ= -12049.5909 YYZZ= -39197.9923 XXYZ= -8017.4641 YYXZ= 1223.9986 ZZXY= 111.1856 N-N= 2.859012519058D+03 E-N=-9.823885313109D+03 KE= 1.741373712799D+03 WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Mar 27 23:16:21 2023. Job cpu time: 1 days 18 hours 0 minutes 47.6 seconds. Elapsed time: 0 days 10 hours 30 minutes 58.5 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 24 Scr= 1